44521 lines
3.0 MiB
44521 lines
3.0 MiB
Entering Gaussian System, Link 0=g09
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Input=C2H6.inp
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Output=C2H6.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-42747.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42748.
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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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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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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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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
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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 17:04:16 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 AA
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H 1 AH 2 HAA
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H 1 AH 2 HAA 3 120. 0
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H 1 AH 2 HAA 3 -120. 0
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H 2 AH 1 HAA 3 180. 0
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H 2 AH 1 HAA 6 120. 0
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H 2 AH 1 HAA 6 -120. 0
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Variables:
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AA 1.53004
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AH 1.09485
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HAA 111.37414
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NAtoms= 8 NQM= 8 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 7 8
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IAtWgt= 12 12 1 1 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1 1 1
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AtZEff= 0.0000000 0.0000000 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 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 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 1.0000000 1.0000000
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Leave Link 101 at Fri Mar 29 17:04:16 2019, MaxMem= 33554432 cpu: 0.1
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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 1.530036
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3 1 0 1.019544 0.000000 -0.399024
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4 1 0 -0.509772 -0.882951 -0.399024
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5 1 0 -0.509772 0.882951 -0.399024
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6 1 0 -1.019544 0.000000 1.929061
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7 1 0 0.509772 -0.882951 1.929061
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8 1 0 0.509772 0.882951 1.929061
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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 1.530036 0.000000
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3 H 1.094847 2.181913 0.000000
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4 H 1.094847 2.181913 1.765902 0.000000
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5 H 1.094847 2.181913 1.765902 1.765902 0.000000
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6 H 2.181913 1.094847 3.094812 2.541545 2.541545
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7 H 2.181913 1.094847 2.541545 2.541545 3.094812
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8 H 2.181913 1.094847 2.541545 3.094812 2.541545
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6 7 8
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6 H 0.000000
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7 H 1.765902 0.000000
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8 H 1.765902 1.765902 0.000000
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Stoichiometry C2H6
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Framework group D3D[C3(C.C),3SGD(H2)]
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Deg. of freedom 3
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Full point group D3D NOp 12
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Largest Abelian subgroup C2H NOp 4
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Largest concise Abelian subgroup C2H 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 0.765018
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2 6 0 0.000000 0.000000 -0.765018
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3 1 0 0.000000 1.019544 1.164042
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4 1 0 -0.882951 -0.509772 1.164042
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5 1 0 0.882951 -0.509772 1.164042
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6 1 0 0.000000 -1.019544 -1.164042
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7 1 0 -0.882951 0.509772 -1.164042
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8 1 0 0.882951 0.509772 -1.164042
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---------------------------------------------------------------------
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Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564
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Leave Link 202 at Fri Mar 29 17:04:16 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 138 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 1.445674818533
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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 1.445674818533
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0.5089000000D+04 -0.1002265364D-04
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0.3266000000D+03 -0.4365894368D-03
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0.1061000000D+03 -0.1932312730D-02
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0.3811000000D+02 -0.2148394772D-01
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0.1475000000D+02 -0.9030916566D-01
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0.6035000000D+01 -0.4187915117D+00
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0.2530000000D+01 -0.5318019058D+00
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533
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0.7355000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533
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0.2905000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.445674818533
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0.1111000000D+00 0.1000000000D+01
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Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.445674818533
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0.3451000000D+02 0.3168785521D-01
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0.7915000000D+01 0.2128943073D+00
|
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0.2368000000D+01 0.8395867520D+00
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Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.445674818533
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0.8132000000D+00 0.1000000000D+01
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Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.445674818533
|
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0.2890000000D+00 0.1000000000D+01
|
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Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.445674818533
|
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0.1007000000D+00 0.1000000000D+01
|
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Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.445674818533
|
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0.1848000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.445674818533
|
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0.6490000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.445674818533
|
|
0.2280000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.445674818533
|
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0.1419000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.445674818533
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 1.445674818533
|
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0.1011000000D+01 0.1000000000D+01
|
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Atom C2 Shell 16 S 8 bf 56 - 56 0.000000000000 0.000000000000 -1.445674818533
|
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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
|
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0.6035000000D+01 0.3643614225D+00
|
|
Atom C2 Shell 17 S 7 bf 57 - 57 0.000000000000 0.000000000000 -1.445674818533
|
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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 -1.445674818533
|
|
0.7355000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 -1.445674818533
|
|
0.2905000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 20 S 1 bf 60 - 60 0.000000000000 0.000000000000 -1.445674818533
|
|
0.1111000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 21 P 3 bf 61 - 63 0.000000000000 0.000000000000 -1.445674818533
|
|
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 -1.445674818533
|
|
0.8132000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 23 P 1 bf 67 - 69 0.000000000000 0.000000000000 -1.445674818533
|
|
0.2890000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 24 P 1 bf 70 - 72 0.000000000000 0.000000000000 -1.445674818533
|
|
0.1007000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 25 D 1 bf 73 - 77 0.000000000000 0.000000000000 -1.445674818533
|
|
0.1848000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 26 D 1 bf 78 - 82 0.000000000000 0.000000000000 -1.445674818533
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 27 D 1 bf 83 - 87 0.000000000000 0.000000000000 -1.445674818533
|
|
0.2280000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 28 F 1 bf 88 - 94 0.000000000000 0.000000000000 -1.445674818533
|
|
0.1419000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 29 F 1 bf 95 - 101 0.000000000000 0.000000000000 -1.445674818533
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 30 G 1 bf 102 - 110 0.000000000000 0.000000000000 -1.445674818533
|
|
0.1011000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 31 S 3 bf 111 - 111 0.000000000000 1.926659236075 2.199721355249
|
|
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 1.926659236075 2.199721355249
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 33 S 1 bf 113 - 113 0.000000000000 1.926659236075 2.199721355249
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 34 S 1 bf 114 - 114 0.000000000000 1.926659236075 2.199721355249
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 35 P 1 bf 115 - 117 0.000000000000 1.926659236075 2.199721355249
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 36 P 1 bf 118 - 120 0.000000000000 1.926659236075 2.199721355249
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 37 P 1 bf 121 - 123 0.000000000000 1.926659236075 2.199721355249
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 38 D 1 bf 124 - 128 0.000000000000 1.926659236075 2.199721355249
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 39 D 1 bf 129 - 133 0.000000000000 1.926659236075 2.199721355249
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 40 F 1 bf 134 - 140 0.000000000000 1.926659236075 2.199721355249
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 41 S 3 bf 141 - 141 -1.668535842877 -0.963329618038 2.199721355249
|
|
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 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 43 S 1 bf 143 - 143 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 44 S 1 bf 144 - 144 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 45 P 1 bf 145 - 147 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 46 P 1 bf 148 - 150 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 47 P 1 bf 151 - 153 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 48 D 1 bf 154 - 158 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 49 D 1 bf 159 - 163 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 50 F 1 bf 164 - 170 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 51 S 3 bf 171 - 171 1.668535842877 -0.963329618038 2.199721355249
|
|
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 1.668535842877 -0.963329618038 2.199721355249
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 53 S 1 bf 173 - 173 1.668535842877 -0.963329618038 2.199721355249
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 54 S 1 bf 174 - 174 1.668535842877 -0.963329618038 2.199721355249
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 55 P 1 bf 175 - 177 1.668535842877 -0.963329618038 2.199721355249
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 56 P 1 bf 178 - 180 1.668535842877 -0.963329618038 2.199721355249
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 57 P 1 bf 181 - 183 1.668535842877 -0.963329618038 2.199721355249
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 58 D 1 bf 184 - 188 1.668535842877 -0.963329618038 2.199721355249
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 59 D 1 bf 189 - 193 1.668535842877 -0.963329618038 2.199721355249
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 60 F 1 bf 194 - 200 1.668535842877 -0.963329618038 2.199721355249
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 61 S 3 bf 201 - 201 0.000000000000 -1.926659236075 -2.199721355249
|
|
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 -1.926659236075 -2.199721355249
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 63 S 1 bf 203 - 203 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 64 S 1 bf 204 - 204 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H6 Shell 65 P 1 bf 205 - 207 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 66 P 1 bf 208 - 210 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 67 P 1 bf 211 - 213 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 68 D 1 bf 214 - 218 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 69 D 1 bf 219 - 223 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 70 F 1 bf 224 - 230 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H7 Shell 71 S 3 bf 231 - 231 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H7 Shell 72 S 1 bf 232 - 232 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 73 S 1 bf 233 - 233 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 74 S 1 bf 234 - 234 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H7 Shell 75 P 1 bf 235 - 237 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H7 Shell 76 P 1 bf 238 - 240 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 77 P 1 bf 241 - 243 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 78 D 1 bf 244 - 248 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H7 Shell 79 D 1 bf 249 - 253 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 80 F 1 bf 254 - 260 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H8 Shell 81 S 3 bf 261 - 261 1.668535842877 0.963329618038 -2.199721355249
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H8 Shell 82 S 1 bf 262 - 262 1.668535842877 0.963329618038 -2.199721355249
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 83 S 1 bf 263 - 263 1.668535842877 0.963329618038 -2.199721355249
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 84 S 1 bf 264 - 264 1.668535842877 0.963329618038 -2.199721355249
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H8 Shell 85 P 1 bf 265 - 267 1.668535842877 0.963329618038 -2.199721355249
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H8 Shell 86 P 1 bf 268 - 270 1.668535842877 0.963329618038 -2.199721355249
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 87 P 1 bf 271 - 273 1.668535842877 0.963329618038 -2.199721355249
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 88 D 1 bf 274 - 278 1.668535842877 0.963329618038 -2.199721355249
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H8 Shell 89 D 1 bf 279 - 283 1.668535842877 0.963329618038 -2.199721355249
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 90 F 1 bf 284 - 290 1.668535842877 0.963329618038 -2.199721355249
|
|
0.1397000000D+01 0.1000000000D+01
|
|
There are 105 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 70 symmetry adapted cartesian basis functions of BG symmetry.
|
|
There are 70 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 105 symmetry adapted cartesian basis functions of BU symmetry.
|
|
There are 85 symmetry adapted basis functions of AG symmetry.
|
|
There are 60 symmetry adapted basis functions of BG symmetry.
|
|
There are 60 symmetry adapted basis functions of AU symmetry.
|
|
There are 85 symmetry adapted basis functions of BU symmetry.
|
|
290 basis functions, 400 primitive gaussians, 350 cartesian basis functions
|
|
9 alpha electrons 9 beta electrons
|
|
nuclear repulsion energy 42.1422241030 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= 8 NActive= 8 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 17:04:17 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= 290 RedAO= T EigKep= 1.25D-04 NBF= 85 60 60 85
|
|
NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 85 60 60 85
|
|
Leave Link 302 at Fri Mar 29 17:04:17 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Mar 29 17:04:17 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= -79.5506718477925
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
|
|
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU)
|
|
(EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG)
|
|
(A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) (A1G)
|
|
(EG) (EG) (A2G) (EU) (EU) (A2U) (EG) (EG) (A1G)
|
|
(A2U) (EU) (EU) (EU) (EU) (A1G) (A2U) (EG) (EG)
|
|
(EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EU) (EU)
|
|
(A2U) (A1G) (EU) (EU) (A2U) (A1U) (A1G) (EG) (EG)
|
|
(EG) (EG) (EU) (EU) (EG) (EG) (A2G) (A2U) (EU)
|
|
(EU) (EU) (EU) (A1U) (A2U) (A1G) (EG) (EG) (A2G)
|
|
(EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG)
|
|
(EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (EG) (EG)
|
|
(A1G) (A1U) (EU) (EU) (A2G) (A2U) (A1U) (EG) (EG)
|
|
(A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (A1G)
|
|
(A2U) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (EU)
|
|
(EU) (A2U) (A1G) (A2G) (EG) (EG) (EU) (EU) (A2U)
|
|
(EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A1U) (A2U)
|
|
(EU) (EU) (A2G) (A1G) (EU) (EU) (EG) (EG) (A2U)
|
|
(EU) (EU) (EG) (EG) (A2G) (A1U) (A2U) (EU) (EU)
|
|
(EG) (EG) (A1U) (EU) (EU) (A2U) (EG) (EG) (A1G)
|
|
(EG) (EG) (A2G) (A1G) (A1G) (A2U) (EG) (EG) (EU)
|
|
(EU) (EU) (EU) (EU) (EU) (A1G) (A1U) (EG) (EG)
|
|
(EU) (EU) (A2U) (EG) (EG) (A1G) (A2G) (EU) (EU)
|
|
(EU) (EU) (A1U) (EG) (EG) (A2U) (A1G) (EG) (EG)
|
|
(EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A2U) (EU)
|
|
(EU) (A2G) (A2U) (EG) (EG) (A1G) (EU) (EU) (EU)
|
|
(EU) (A2U) (A1G) (A1U) (EG) (EG) (A2G) (A2U) (EG)
|
|
(EG) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A2U)
|
|
(A1U) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU)
|
|
(A2G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G)
|
|
(EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (A1U)
|
|
(EU) (EU) (A2G) (A2U) (A1G) (EU) (EU) (EG) (EG)
|
|
(A2U) (A1G)
|
|
The electronic state of the initial guess is 1-A1G.
|
|
Leave Link 401 at Fri Mar 29 17:04:18 2019, MaxMem= 33554432 cpu: 0.6
|
|
(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= 392518 IEndB= 392518 NGot= 33554432 MDV= 33301405
|
|
LenX= 33301405 LenY= 33178464
|
|
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= -79.0617005009447
|
|
DIIS: error= 4.69D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -79.0617005009447 IErMin= 1 ErrMin= 4.69D-02
|
|
ErrMax= 4.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-01 BMatP= 2.86D-01
|
|
IDIUse=3 WtCom= 5.31D-01 WtEn= 4.69D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.536 Goal= None Shift= 0.000
|
|
GapD= 0.536 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.07D-03 MaxDP=3.68D-02 OVMax= 1.43D-01
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 1.03D-03 CP: 9.36D-01
|
|
E= -79.2256849128070 Delta-E= -0.163984411862 Rises=F Damp=F
|
|
DIIS: error= 2.25D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -79.2256849128070 IErMin= 2 ErrMin= 2.25D-02
|
|
ErrMax= 2.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-02 BMatP= 2.86D-01
|
|
IDIUse=3 WtCom= 7.75D-01 WtEn= 2.25D-01
|
|
Coeff-Com: 0.228D+00 0.772D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.177D+00 0.823D+00
|
|
Gap= 0.615 Goal= None Shift= 0.000
|
|
RMSDP=4.02D-04 MaxDP=1.71D-02 DE=-1.64D-01 OVMax= 6.71D-02
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 2.27D-04 CP: 9.64D-01 6.98D-01
|
|
E= -79.2626539985549 Delta-E= -0.036969085748 Rises=F Damp=F
|
|
DIIS: error= 4.95D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -79.2626539985549 IErMin= 3 ErrMin= 4.95D-03
|
|
ErrMax= 4.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-03 BMatP= 4.14D-02
|
|
IDIUse=3 WtCom= 9.50D-01 WtEn= 4.95D-02
|
|
Coeff-Com: -0.273D-01 0.133D+00 0.894D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.259D-01 0.127D+00 0.899D+00
|
|
Gap= 0.598 Goal= None Shift= 0.000
|
|
RMSDP=8.25D-05 MaxDP=3.99D-03 DE=-3.70D-02 OVMax= 1.26D-02
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 4.27D-05 CP: 9.60D-01 7.65D-01 1.00D+00
|
|
E= -79.2647237896875 Delta-E= -0.002069791133 Rises=F Damp=F
|
|
DIIS: error= 7.09D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -79.2647237896875 IErMin= 4 ErrMin= 7.09D-04
|
|
ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.02D-03
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03
|
|
Coeff-Com: 0.127D-02-0.311D-01-0.114D+00 0.114D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.126D-02-0.309D-01-0.114D+00 0.114D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=2.19D-05 MaxDP=8.50D-04 DE=-2.07D-03 OVMax= 3.53D-03
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 7.26D-06 CP: 9.61D-01 7.68D-01 1.05D+00 1.40D+00
|
|
E= -79.2647727554571 Delta-E= -0.000048965770 Rises=F Damp=F
|
|
DIIS: error= 1.86D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -79.2647727554571 IErMin= 5 ErrMin= 1.86D-04
|
|
ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 2.08D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
|
|
Coeff-Com: 0.139D-02-0.510D-02-0.381D-01-0.173D+00 0.121D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.139D-02-0.509D-02-0.380D-01-0.173D+00 0.121D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=7.94D-06 MaxDP=2.88D-04 DE=-4.90D-05 OVMax= 1.08D-03
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -79.2647765204408 Delta-E= -0.000003764984 Rises=F Damp=F
|
|
DIIS: error= 1.00D-05 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -79.2647765204408 IErMin= 1 ErrMin= 1.00D-05
|
|
ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.14D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=7.94D-06 MaxDP=2.88D-04 DE=-3.76D-06 OVMax= 6.34D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
RMSU= 1.03D-06 CP: 1.00D+00
|
|
E= -79.2647765403693 Delta-E= -0.000000019929 Rises=F Damp=F
|
|
DIIS: error= 3.61D-06 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -79.2647765403693 IErMin= 2 ErrMin= 3.61D-06
|
|
ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 1.14D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.810D-01 0.108D+01
|
|
Coeff: -0.810D-01 0.108D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=3.30D-07 MaxDP=9.19D-06 DE=-1.99D-08 OVMax= 1.79D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 1.18D-07 CP: 1.00D+00 1.29D+00
|
|
E= -79.2647765428952 Delta-E= -0.000000002526 Rises=F Damp=F
|
|
DIIS: error= 1.63D-06 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -79.2647765428952 IErMin= 3 ErrMin= 1.63D-06
|
|
ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 1.03D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.111D+00 0.166D+00 0.945D+00
|
|
Coeff: -0.111D+00 0.166D+00 0.945D+00
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=1.04D-07 MaxDP=4.11D-06 DE=-2.53D-09 OVMax= 9.53D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 3.15D-08 CP: 1.00D+00 1.38D+00 1.26D+00
|
|
E= -79.2647765432329 Delta-E= -0.000000000338 Rises=F Damp=F
|
|
DIIS: error= 3.66D-07 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -79.2647765432329 IErMin= 4 ErrMin= 3.66D-07
|
|
ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-12 BMatP= 1.91D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.137D-01-0.838D-01-0.677D-01 0.114D+01
|
|
Coeff: 0.137D-01-0.838D-01-0.677D-01 0.114D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=1.94D-08 MaxDP=5.45D-07 DE=-3.38D-10 OVMax= 1.58D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
RMSU= 5.56D-09 CP: 1.00D+00 1.40D+00 1.33D+00 1.15D+00
|
|
E= -79.2647765432459 Delta-E= -0.000000000013 Rises=F Damp=F
|
|
DIIS: error= 3.86D-08 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -79.2647765432459 IErMin= 5 ErrMin= 3.86D-08
|
|
ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-14 BMatP= 5.36D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.849D-03 0.148D-01-0.415D-02-0.230D+00 0.122D+01
|
|
Coeff: -0.849D-03 0.148D-01-0.415D-02-0.230D+00 0.122D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=2.15D-09 MaxDP=8.64D-08 DE=-1.30D-11 OVMax= 1.86D-07
|
|
|
|
SCF Done: E(ROHF) = -79.2647765432 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.22D-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= 7.914908981389D+01 PE=-2.680605097024D+02 EE= 6.750441924225D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Mar 29 17:05:19 2019, MaxMem= 33554432 cpu: 60.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 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 1.83D-04
|
|
Largest core mixing into a valence orbital is 3.18D-05
|
|
Largest valence mixing into a core orbital is 1.83D-04
|
|
Largest core mixing into a valence orbital is 3.18D-05
|
|
Range of M.O.s used for correlation: 3 290
|
|
NBasis= 290 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
|
NROrb= 288 NOA= 7 NOB= 7 NVA= 281 NVB= 281
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.20444714D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.20444714D+02
|
|
|
|
Singles contribution to E2= -0.9571473001D-15
|
|
Leave Link 801 at Fri Mar 29 17:05:26 2019, MaxMem= 33554432 cpu: 7.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 31057396
|
|
LASXX= 20564167 LTotXX= 20564167 LenRXX= 41366695
|
|
LTotAB= 20802528 MaxLAS= 44214912 LenRXY= 0
|
|
NonZer= 61930862 LenScr= 93847552 LnRSAI= 44214912
|
|
LnScr1= 67764224 LExtra= 0 Total= 247193383
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 31057396
|
|
LASXX= 20564167 LTotXX= 20564167 LenRXX= 40366572
|
|
LTotAB= 19802405 MaxLAS= 44214912 LenRXY= 0
|
|
NonZer= 60930739 LenScr= 92405760 LnRSAI= 44214912
|
|
LnScr1= 67764224 LExtra= 0 Total= 244751468
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
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 = 0.1269219776D-01 E2= -0.3832927693D-01
|
|
alpha-beta T2 = 0.9188620949D-01 E2= -0.3157514362D+00
|
|
beta-beta T2 = 0.1269219776D-01 E2= -0.3832927693D-01
|
|
ANorm= 0.1057010220D+01
|
|
E2 = -0.3924099901D+00 EUMP2 = -0.79657186533336D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.79264776543D+02 E(PMP2)= -0.79657186533D+02
|
|
Leave Link 804 at Fri Mar 29 17:07:33 2019, MaxMem= 33554432 cpu: 120.3
|
|
(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 1079590293 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= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 140 IRICut= 227 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= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
MP4(R+Q)= 0.33740261D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.9366251D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3837105621
|
|
E3= -0.24843601D-01 EROMP3= -0.79682030134D+02
|
|
E4(SDQ)= -0.18951897D-02 ROMP4(SDQ)= -0.79683925324D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.38351333 E(Corr)= -79.648289873
|
|
NORM(A)= 0.10540662D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 4.2410090D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3883220725
|
|
DE(Corr)= -0.40780171 E(CORR)= -79.672578256 Delta=-2.43D-02
|
|
NORM(A)= 0.10557016D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 3.6408954D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4067798343
|
|
DE(Corr)= -0.40947246 E(CORR)= -79.674249003 Delta=-1.67D-03
|
|
NORM(A)= 0.10632404D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.5871762D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4190352692
|
|
DE(Corr)= -0.41487602 E(CORR)= -79.679652567 Delta=-5.40D-03
|
|
NORM(A)= 0.10696563D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 8.6811040D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4197217918
|
|
DE(Corr)= -0.41905134 E(CORR)= -79.683827881 Delta=-4.18D-03
|
|
NORM(A)= 0.10700830D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 7.9569083D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4190702451
|
|
DE(Corr)= -0.41927403 E(CORR)= -79.684050575 Delta=-2.23D-04
|
|
NORM(A)= 0.10697409D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 5.6905368D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4190703826
|
|
DE(Corr)= -0.41906956 E(CORR)= -79.683846106 Delta= 2.04D-04
|
|
NORM(A)= 0.10697420D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.7552187D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4190706507
|
|
DE(Corr)= -0.41907135 E(CORR)= -79.683847896 Delta=-1.79D-06
|
|
NORM(A)= 0.10697411D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 5.1958632D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4190704993
|
|
DE(Corr)= -0.41907043 E(CORR)= -79.683846973 Delta= 9.23D-07
|
|
NORM(A)= 0.10697411D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.1552482D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4190705107
|
|
DE(Corr)= -0.41907048 E(CORR)= -79.683847028 Delta=-5.43D-08
|
|
NORM(A)= 0.10697411D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 3.4426156D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4190704944
|
|
DE(Corr)= -0.41907049 E(CORR)= -79.683847036 Delta=-8.13D-09
|
|
NORM(A)= 0.10697411D+01
|
|
CI/CC converged in 11 iterations to DelEn=-8.13D-09 Conv= 1.00D-07 ErrA1= 3.44D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.07D-02
|
|
Time for triples= 3269.27 seconds.
|
|
T4(CCSD)= -0.15187584D-01
|
|
T5(CCSD)= 0.39363439D-03
|
|
CCSD(T)= -0.79698640985D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Mar 29 19:54:50 2019, MaxMem= 33554432 cpu: 4344.0
|
|
(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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
|
|
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG)
|
|
(EG) (EU) (EU) (A1G) (EU) (EU) (A2U) (A2U) (EG)
|
|
(EG) (EU) (EU) (A2U) (A1G) (A1U) (EG) (EG) (A1G)
|
|
(EG) (EG) (A2G) (EU) (EU) (EG) (EG) (A2U) (A1G)
|
|
(A2U) (EU) (EU) (EU) (EU) (A1G) (EG) (EG) (A2U)
|
|
(EU) (EU) (EG) (EG) (A1G) (EG) (EG) (A2U) (EU)
|
|
(EU) (A1G) (EU) (EU) (A1U) (A2U) (EG) (EG) (A1G)
|
|
(EG) (EG) (EU) (EU) (A2G) (EG) (EG) (A2U) (EU)
|
|
(EU) (A1U) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2G)
|
|
(EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG)
|
|
(EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (EG) (EG)
|
|
(A1G) (A1U) (A2G) (EU) (EU) (A2U) (A1U) (EG) (EG)
|
|
(EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G)
|
|
(EG) (EG) (A2U) (A1G) (EU) (EU) (EU) (EU) (EG)
|
|
(EG) (A2G) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U)
|
|
(EG) (EG) (EU) (EU) (EG) (EG) (A1U) (A1G) (A2U)
|
|
(EU) (EU) (A2G) (EU) (EU) (A1G) (EG) (EG) (EG)
|
|
(EG) (A2G) (A2U) (A1U) (EU) (EU) (EG) (EG) (EU)
|
|
(EU) (A2U) (A1U) (EU) (EU) (A2U) (EG) (EG) (EG)
|
|
(EG) (A1G) (A2G) (A1G) (A1G) (EU) (EU) (A2U) (EG)
|
|
(EG) (EU) (EU) (EU) (EU) (A1U) (A1G) (EU) (EU)
|
|
(EG) (EG) (A2U) (A2G) (EG) (EG) (A1G) (EU) (EU)
|
|
(EU) (EU) (A1U) (EG) (EG) (A2U) (EG) (EG) (A1G)
|
|
(EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU)
|
|
(EU) (A2G) (A2U) (EG) (EG) (A1G) (EU) (EU) (EU)
|
|
(EU) (A1G) (A2U) (A1U) (EG) (EG) (A2U) (A2G) (EG)
|
|
(EG) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A1U)
|
|
(EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU)
|
|
(A2G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G)
|
|
(EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (A1U)
|
|
(EU) (EU) (A2G) (A2U) (A1G) (EU) (EU) (EG) (EG)
|
|
(A2U) (A1G)
|
|
The electronic state is 1-A1G.
|
|
Alpha occ. eigenvalues -- -11.21242 -11.21182 -1.01551 -0.84047 -0.59477
|
|
Alpha occ. eigenvalues -- -0.59477 -0.50970 -0.48591 -0.48591
|
|
Alpha virt. eigenvalues -- 0.11313 0.14939 0.17786 0.17786 0.20511
|
|
Alpha virt. eigenvalues -- 0.20511 0.28458 0.29288 0.30347 0.30347
|
|
Alpha virt. eigenvalues -- 0.33387 0.33387 0.46687 0.48775 0.48775
|
|
Alpha virt. eigenvalues -- 0.52443 0.55061 0.55671 0.55671 0.59083
|
|
Alpha virt. eigenvalues -- 0.59083 0.65612 0.68620 0.78666 0.78698
|
|
Alpha virt. eigenvalues -- 0.78698 0.86703 0.87751 0.87751 0.88063
|
|
Alpha virt. eigenvalues -- 0.91079 0.91079 0.95242 0.95242 0.99114
|
|
Alpha virt. eigenvalues -- 1.02938 1.05023 1.08717 1.08717 1.13860
|
|
Alpha virt. eigenvalues -- 1.13860 1.18232 1.18812 1.18812 1.21091
|
|
Alpha virt. eigenvalues -- 1.22538 1.22538 1.25893 1.25893 1.57457
|
|
Alpha virt. eigenvalues -- 1.60422 1.60422 1.65902 1.66502 1.66502
|
|
Alpha virt. eigenvalues -- 1.84458 1.91365 1.91365 1.96594 1.97621
|
|
Alpha virt. eigenvalues -- 2.02025 2.02025 2.04059 2.07237 2.07237
|
|
Alpha virt. eigenvalues -- 2.11595 2.11595 2.13195 2.16437 2.16437
|
|
Alpha virt. eigenvalues -- 2.20849 2.25517 2.25517 2.29475 2.32032
|
|
Alpha virt. eigenvalues -- 2.32032 2.38808 2.39960 2.39960 2.41755
|
|
Alpha virt. eigenvalues -- 2.43882 2.53464 2.53464 2.61333 2.61333
|
|
Alpha virt. eigenvalues -- 2.66434 2.66796 2.69988 2.69988 2.75367
|
|
Alpha virt. eigenvalues -- 2.75367 2.76309 2.76309 2.80946 2.88715
|
|
Alpha virt. eigenvalues -- 2.88715 2.88998 2.91236 2.91236 3.05239
|
|
Alpha virt. eigenvalues -- 3.08333 3.16161 3.19437 3.19437 3.19468
|
|
Alpha virt. eigenvalues -- 3.30898 3.33997 3.33997 3.37161 3.37161
|
|
Alpha virt. eigenvalues -- 3.38566 3.39578 3.45871 3.45871 3.46701
|
|
Alpha virt. eigenvalues -- 3.46701 3.64115 3.69209 3.69209 3.71337
|
|
Alpha virt. eigenvalues -- 3.74703 3.81902 3.81902 4.07643 4.07643
|
|
Alpha virt. eigenvalues -- 4.10591 4.10591 4.13233 4.14655 4.15822
|
|
Alpha virt. eigenvalues -- 4.18963 4.18963 4.22035 4.22035 4.36868
|
|
Alpha virt. eigenvalues -- 5.50288 5.50288 5.56127 5.56127 5.66781
|
|
Alpha virt. eigenvalues -- 5.66781 5.66878 5.67545 5.73020 5.82825
|
|
Alpha virt. eigenvalues -- 5.82825 5.86705 6.05530 6.05530 6.05595
|
|
Alpha virt. eigenvalues -- 6.14952 6.14952 6.22299 6.22299 6.24516
|
|
Alpha virt. eigenvalues -- 6.27508 6.27874 6.29276 6.29276 6.40405
|
|
Alpha virt. eigenvalues -- 6.40405 6.42099 6.42099 6.45478 6.47442
|
|
Alpha virt. eigenvalues -- 6.49585 6.49585 6.52885 6.55272 6.55272
|
|
Alpha virt. eigenvalues -- 6.57937 6.57937 6.58317 6.60904 6.67607
|
|
Alpha virt. eigenvalues -- 6.69512 6.75737 6.75737 6.77417 6.82033
|
|
Alpha virt. eigenvalues -- 6.82033 7.02364 7.02364 7.06833 7.06833
|
|
Alpha virt. eigenvalues -- 7.10252 7.10347 7.26625 7.26625 7.30505
|
|
Alpha virt. eigenvalues -- 7.30505 7.40789 7.61302 7.61914 7.61914
|
|
Alpha virt. eigenvalues -- 7.66258 7.69051 7.69051 7.80494 7.80494
|
|
Alpha virt. eigenvalues -- 7.81738 7.86998 7.86998 7.91873 7.93316
|
|
Alpha virt. eigenvalues -- 7.93316 7.97209 8.02846 8.02846 8.07044
|
|
Alpha virt. eigenvalues -- 8.12791 8.12791 8.15360 8.15360 8.17718
|
|
Alpha virt. eigenvalues -- 8.21979 8.21979 8.24779 8.29978 8.47133
|
|
Alpha virt. eigenvalues -- 8.47133 8.47613 8.55649 8.55649 8.65470
|
|
Alpha virt. eigenvalues -- 8.65470 8.67551 8.68728 8.72194 8.81959
|
|
Alpha virt. eigenvalues -- 8.81959 8.83084 8.83213 8.86713 8.86713
|
|
Alpha virt. eigenvalues -- 8.99881 8.99881 9.00769 9.05060 9.05060
|
|
Alpha virt. eigenvalues -- 9.08743 9.08743 9.21337 9.24051 9.24051
|
|
Alpha virt. eigenvalues -- 9.31856 9.34236 9.40059 9.46229 9.46229
|
|
Alpha virt. eigenvalues -- 9.48871 9.48871 9.52613 9.64517 9.64517
|
|
Alpha virt. eigenvalues -- 10.14692 10.14692 10.16025 10.24082 10.24082
|
|
Alpha virt. eigenvalues -- 10.38708 10.45252 10.45252 10.46373 10.46373
|
|
Alpha virt. eigenvalues -- 10.62001 10.72113 10.74740 10.74740 10.75685
|
|
Alpha virt. eigenvalues -- 10.87304 10.87304 11.13277 11.55700 11.84227
|
|
Alpha virt. eigenvalues -- 12.78509 12.78509 12.88262 12.88262 26.86619
|
|
Alpha virt. eigenvalues -- 27.24789
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O
|
|
Eigenvalues -- -11.21242 -11.21182 -1.01551 -0.84047 -0.59477
|
|
1 1 C 1S 0.44295 0.44303 -0.08438 -0.07321 0.00000
|
|
2 2S -0.28776 -0.28787 0.13491 0.11821 0.00000
|
|
3 3S 0.01458 0.01444 0.14205 0.12690 0.00000
|
|
4 4S -0.00714 -0.00635 0.31429 0.28104 0.00000
|
|
5 5S -0.00130 -0.00023 0.07142 0.09134 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.07988
|
|
8 6PZ -0.00009 0.00000 -0.01461 0.03239 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.15390
|
|
11 7PZ -0.00012 0.00011 -0.02833 0.06369 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.17588
|
|
14 8PZ -0.00144 0.00150 -0.02744 0.06068 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.05506
|
|
17 9PZ -0.00019 0.00022 -0.00229 0.01075 0.00000
|
|
18 10D 0 0.00000 -0.00003 0.00134 -0.00290 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 0.00188
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00386
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00018 -0.00011 0.00591 -0.00727 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 -0.00005
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00857
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00035 -0.00035 0.00345 -0.00513 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 0.00172
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.01074
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00018 -0.00015 -0.00206 -0.00094 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 0.00052
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00078
|
|
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 -0.00014 -0.00015 -0.00140 -0.00165 0.00000
|
|
40 14F 0 0.00022 0.00005 -0.00837 -0.00464 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 0.00251
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00083
|
|
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 0.00016 0.00017 -0.00524 -0.00492 0.00000
|
|
47 15G 0 0.00002 -0.00001 0.00075 0.00009 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 -0.00095
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
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 -0.00002 -0.00004 -0.00098 -0.00084 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00034
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.44295 -0.44303 -0.08438 0.07321 0.00000
|
|
57 2S -0.28776 0.28787 0.13491 -0.11821 0.00000
|
|
58 3S 0.01458 -0.01444 0.14205 -0.12690 0.00000
|
|
59 4S -0.00714 0.00635 0.31429 -0.28104 0.00000
|
|
60 5S -0.00130 0.00023 0.07142 -0.09134 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.07988
|
|
63 6PZ 0.00009 0.00000 0.01461 0.03239 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.15390
|
|
66 7PZ 0.00012 0.00011 0.02833 0.06369 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.17588
|
|
69 8PZ 0.00144 0.00150 0.02744 0.06068 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.05506
|
|
72 9PZ 0.00019 0.00022 0.00229 0.01075 0.00000
|
|
73 10D 0 0.00000 0.00003 0.00134 0.00290 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00188
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00386
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00018 0.00011 0.00591 0.00727 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00857
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00035 0.00035 0.00345 0.00513 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00172
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.01074
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00018 -0.00015 0.00206 -0.00094 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 0.00052
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00078
|
|
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 0.00014 -0.00015 0.00140 -0.00165 0.00000
|
|
95 14F 0 -0.00022 0.00005 0.00837 -0.00464 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00251
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00083
|
|
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 -0.00016 0.00017 0.00524 -0.00492 0.00000
|
|
102 15G 0 0.00002 0.00001 0.00075 -0.00009 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 0.00095
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
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 -0.00002 0.00004 -0.00098 0.00084 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 -0.00034
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00007 0.00007 0.02019 0.02731 0.04068
|
|
112 2S 0.00026 0.00027 0.04671 0.06702 0.10930
|
|
113 3S 0.00217 0.00069 0.04541 0.07820 0.15451
|
|
114 4S 0.00013 -0.00006 0.00354 0.01222 0.04484
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY -0.00001 -0.00004 -0.00213 -0.00260 -0.00202
|
|
117 5PZ -0.00002 0.00001 -0.00097 -0.00065 -0.00140
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY -0.00011 0.00005 -0.00400 -0.00719 -0.01091
|
|
120 6PZ 0.00000 -0.00009 -0.00275 -0.00088 -0.00672
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 7PY -0.00078 -0.00024 -0.00131 -0.00546 -0.00873
|
|
123 7PZ -0.00037 -0.00016 -0.00177 -0.00017 -0.00593
|
|
124 8D 0 -0.00001 -0.00001 -0.00009 -0.00033 -0.00014
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00001 0.00002 0.00036 0.00030 0.00074
|
|
127 8D+2 -0.00002 -0.00002 -0.00036 -0.00057 -0.00074
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00009 0.00018 -0.00108 -0.00066
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00002 0.00000 0.00086 0.00034 0.00213
|
|
132 9D+2 0.00000 0.00007 -0.00065 -0.00137 -0.00221
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00001 0.00009 0.00012 0.00028
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00001 -0.00001 -0.00006 0.00018 0.00010
|
|
137 10F+2 0.00002 0.00001 0.00006 0.00008 0.00029
|
|
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 0.00001 0.00010 0.00017 0.00043
|
|
141 4 H 1S 0.00007 0.00007 0.02019 0.02731 -0.02034
|
|
142 2S 0.00026 0.00027 0.04671 0.06702 -0.05465
|
|
143 3S 0.00217 0.00069 0.04541 0.07820 -0.07725
|
|
144 4S 0.00013 -0.00006 0.00354 0.01222 -0.02242
|
|
145 5PX 0.00001 0.00004 0.00185 0.00225 -0.00145
|
|
146 5PY 0.00001 0.00002 0.00107 0.00130 0.00049
|
|
147 5PZ -0.00002 0.00001 -0.00097 -0.00065 0.00070
|
|
148 6PX 0.00009 -0.00004 0.00347 0.00623 -0.00641
|
|
149 6PY 0.00005 -0.00002 0.00200 0.00360 0.00020
|
|
150 6PZ 0.00000 -0.00009 -0.00275 -0.00088 0.00336
|
|
151 7PX 0.00067 0.00021 0.00113 0.00473 -0.00674
|
|
152 7PY 0.00039 0.00012 0.00065 0.00273 0.00294
|
|
153 7PZ -0.00037 -0.00016 -0.00177 -0.00017 0.00296
|
|
154 8D 0 -0.00001 -0.00001 -0.00009 -0.00033 0.00007
|
|
155 8D+1 -0.00001 -0.00002 -0.00031 -0.00026 0.00037
|
|
156 8D-1 -0.00001 -0.00001 -0.00018 -0.00015 0.00010
|
|
157 8D+2 0.00001 0.00001 0.00018 0.00028 -0.00056
|
|
158 8D-2 0.00002 0.00002 0.00031 0.00049 -0.00010
|
|
159 9D 0 0.00000 0.00009 0.00018 -0.00108 0.00033
|
|
160 9D+1 -0.00002 0.00000 -0.00074 -0.00029 0.00134
|
|
161 9D-1 -0.00001 0.00000 -0.00043 -0.00017 -0.00019
|
|
162 9D+2 0.00000 -0.00003 0.00033 0.00068 -0.00131
|
|
163 9D-2 0.00000 -0.00006 0.00057 0.00119 -0.00052
|
|
164 10F 0 0.00000 0.00001 0.00009 0.00012 -0.00014
|
|
165 10F+1 -0.00001 0.00001 0.00005 -0.00015 0.00004
|
|
166 10F-1 0.00000 0.00000 0.00003 -0.00009 0.00002
|
|
167 10F+2 -0.00001 -0.00001 -0.00003 -0.00004 0.00019
|
|
168 10F-2 -0.00002 -0.00001 -0.00005 -0.00007 0.00006
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00019
|
|
170 10F-3 0.00001 0.00001 0.00010 0.00017 -0.00021
|
|
171 5 H 1S 0.00007 0.00007 0.02019 0.02731 -0.02034
|
|
172 2S 0.00026 0.00027 0.04671 0.06702 -0.05465
|
|
173 3S 0.00217 0.00069 0.04541 0.07820 -0.07725
|
|
174 4S 0.00013 -0.00006 0.00354 0.01222 -0.02242
|
|
175 5PX -0.00001 -0.00004 -0.00185 -0.00225 0.00145
|
|
176 5PY 0.00001 0.00002 0.00107 0.00130 0.00049
|
|
177 5PZ -0.00002 0.00001 -0.00097 -0.00065 0.00070
|
|
178 6PX -0.00009 0.00004 -0.00347 -0.00623 0.00641
|
|
179 6PY 0.00005 -0.00002 0.00200 0.00360 0.00020
|
|
180 6PZ 0.00000 -0.00009 -0.00275 -0.00088 0.00336
|
|
181 7PX -0.00067 -0.00021 -0.00113 -0.00473 0.00674
|
|
182 7PY 0.00039 0.00012 0.00065 0.00273 0.00294
|
|
183 7PZ -0.00037 -0.00016 -0.00177 -0.00017 0.00296
|
|
184 8D 0 -0.00001 -0.00001 -0.00009 -0.00033 0.00007
|
|
185 8D+1 0.00001 0.00002 0.00031 0.00026 -0.00037
|
|
186 8D-1 -0.00001 -0.00001 -0.00018 -0.00015 0.00010
|
|
187 8D+2 0.00001 0.00001 0.00018 0.00028 -0.00056
|
|
188 8D-2 -0.00002 -0.00002 -0.00031 -0.00049 0.00010
|
|
189 9D 0 0.00000 0.00009 0.00018 -0.00108 0.00033
|
|
190 9D+1 0.00002 0.00000 0.00074 0.00029 -0.00134
|
|
191 9D-1 -0.00001 0.00000 -0.00043 -0.00017 -0.00019
|
|
192 9D+2 0.00000 -0.00003 0.00033 0.00068 -0.00131
|
|
193 9D-2 0.00000 0.00006 -0.00057 -0.00119 0.00052
|
|
194 10F 0 0.00000 0.00001 0.00009 0.00012 -0.00014
|
|
195 10F+1 0.00001 -0.00001 -0.00005 0.00015 -0.00004
|
|
196 10F-1 0.00000 0.00000 0.00003 -0.00009 0.00002
|
|
197 10F+2 -0.00001 -0.00001 -0.00003 -0.00004 0.00019
|
|
198 10F-2 0.00002 0.00001 0.00005 0.00007 -0.00006
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
200 10F-3 0.00001 0.00001 0.00010 0.00017 -0.00021
|
|
201 6 H 1S 0.00007 -0.00007 0.02019 -0.02731 -0.04068
|
|
202 2S 0.00026 -0.00027 0.04671 -0.06702 -0.10930
|
|
203 3S 0.00217 -0.00069 0.04541 -0.07820 -0.15451
|
|
204 4S 0.00013 0.00006 0.00354 -0.01222 -0.04484
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY 0.00001 -0.00004 0.00213 -0.00260 -0.00202
|
|
207 5PZ 0.00002 0.00001 0.00097 -0.00065 -0.00140
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 6PY 0.00011 0.00005 0.00400 -0.00719 -0.01091
|
|
210 6PZ 0.00000 -0.00009 0.00275 -0.00088 -0.00672
|
|
211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 7PY 0.00078 -0.00024 0.00131 -0.00546 -0.00873
|
|
213 7PZ 0.00037 -0.00016 0.00177 -0.00017 -0.00593
|
|
214 8D 0 -0.00001 0.00001 -0.00009 0.00033 0.00014
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00001 -0.00002 0.00036 -0.00030 -0.00074
|
|
217 8D+2 -0.00002 0.00002 -0.00036 0.00057 0.00074
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 -0.00009 0.00018 0.00108 0.00066
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00002 0.00000 0.00086 -0.00034 -0.00213
|
|
222 9D+2 0.00000 -0.00007 -0.00065 0.00137 0.00221
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00001 -0.00009 0.00012 0.00028
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 -0.00001 -0.00001 0.00006 0.00018 0.00010
|
|
227 10F+2 -0.00002 0.00001 -0.00006 0.00008 0.00029
|
|
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 -0.00001 0.00001 -0.00010 0.00017 0.00043
|
|
231 7 H 1S 0.00007 -0.00007 0.02019 -0.02731 0.02034
|
|
232 2S 0.00026 -0.00027 0.04671 -0.06702 0.05465
|
|
233 3S 0.00217 -0.00069 0.04541 -0.07820 0.07725
|
|
234 4S 0.00013 0.00006 0.00354 -0.01222 0.02242
|
|
235 5PX 0.00001 -0.00004 0.00185 -0.00225 0.00145
|
|
236 5PY -0.00001 0.00002 -0.00107 0.00130 0.00049
|
|
237 5PZ 0.00002 0.00001 0.00097 -0.00065 0.00070
|
|
238 6PX 0.00009 0.00004 0.00347 -0.00623 0.00641
|
|
239 6PY -0.00005 -0.00002 -0.00200 0.00360 0.00020
|
|
240 6PZ 0.00000 -0.00009 0.00275 -0.00088 0.00336
|
|
241 7PX 0.00067 -0.00021 0.00113 -0.00473 0.00674
|
|
242 7PY -0.00039 0.00012 -0.00065 0.00273 0.00294
|
|
243 7PZ 0.00037 -0.00016 0.00177 -0.00017 0.00296
|
|
244 8D 0 -0.00001 0.00001 -0.00009 0.00033 -0.00007
|
|
245 8D+1 0.00001 -0.00002 0.00031 -0.00026 0.00037
|
|
246 8D-1 -0.00001 0.00001 -0.00018 0.00015 -0.00010
|
|
247 8D+2 0.00001 -0.00001 0.00018 -0.00028 0.00056
|
|
248 8D-2 -0.00002 0.00002 -0.00031 0.00049 -0.00010
|
|
249 9D 0 0.00000 -0.00009 0.00018 0.00108 -0.00033
|
|
250 9D+1 0.00002 0.00000 0.00074 -0.00029 0.00134
|
|
251 9D-1 -0.00001 0.00000 -0.00043 0.00017 0.00019
|
|
252 9D+2 0.00000 0.00003 0.00033 -0.00068 0.00131
|
|
253 9D-2 0.00000 -0.00006 -0.00057 0.00119 -0.00052
|
|
254 10F 0 0.00000 0.00001 -0.00009 0.00012 -0.00014
|
|
255 10F+1 -0.00001 -0.00001 0.00005 0.00015 -0.00004
|
|
256 10F-1 0.00000 0.00000 -0.00003 -0.00009 0.00002
|
|
257 10F+2 0.00001 -0.00001 0.00003 -0.00004 0.00019
|
|
258 10F-2 -0.00002 0.00001 -0.00005 0.00007 -0.00006
|
|
259 10F+3 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
260 10F-3 -0.00001 0.00001 -0.00010 0.00017 -0.00021
|
|
261 8 H 1S 0.00007 -0.00007 0.02019 -0.02731 0.02034
|
|
262 2S 0.00026 -0.00027 0.04671 -0.06702 0.05465
|
|
263 3S 0.00217 -0.00069 0.04541 -0.07820 0.07725
|
|
264 4S 0.00013 0.00006 0.00354 -0.01222 0.02242
|
|
265 5PX -0.00001 0.00004 -0.00185 0.00225 -0.00145
|
|
266 5PY -0.00001 0.00002 -0.00107 0.00130 0.00049
|
|
267 5PZ 0.00002 0.00001 0.00097 -0.00065 0.00070
|
|
268 6PX -0.00009 -0.00004 -0.00347 0.00623 -0.00641
|
|
269 6PY -0.00005 -0.00002 -0.00200 0.00360 0.00020
|
|
270 6PZ 0.00000 -0.00009 0.00275 -0.00088 0.00336
|
|
271 7PX -0.00067 0.00021 -0.00113 0.00473 -0.00674
|
|
272 7PY -0.00039 0.00012 -0.00065 0.00273 0.00294
|
|
273 7PZ 0.00037 -0.00016 0.00177 -0.00017 0.00296
|
|
274 8D 0 -0.00001 0.00001 -0.00009 0.00033 -0.00007
|
|
275 8D+1 -0.00001 0.00002 -0.00031 0.00026 -0.00037
|
|
276 8D-1 -0.00001 0.00001 -0.00018 0.00015 -0.00010
|
|
277 8D+2 0.00001 -0.00001 0.00018 -0.00028 0.00056
|
|
278 8D-2 0.00002 -0.00002 0.00031 -0.00049 0.00010
|
|
279 9D 0 0.00000 -0.00009 0.00018 0.00108 -0.00033
|
|
280 9D+1 -0.00002 0.00000 -0.00074 0.00029 -0.00134
|
|
281 9D-1 -0.00001 0.00000 -0.00043 0.00017 0.00019
|
|
282 9D+2 0.00000 0.00003 0.00033 -0.00068 0.00131
|
|
283 9D-2 0.00000 0.00006 0.00057 -0.00119 0.00052
|
|
284 10F 0 0.00000 0.00001 -0.00009 0.00012 -0.00014
|
|
285 10F+1 0.00001 0.00001 -0.00005 -0.00015 0.00004
|
|
286 10F-1 0.00000 0.00000 -0.00003 -0.00009 0.00002
|
|
287 10F+2 0.00001 -0.00001 0.00003 -0.00004 0.00019
|
|
288 10F-2 0.00002 -0.00001 0.00005 -0.00007 0.00006
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00019
|
|
290 10F-3 -0.00001 0.00001 -0.00010 0.00017 -0.00021
|
|
6 7 8 9 10
|
|
(EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V
|
|
Eigenvalues -- -0.59477 -0.50970 -0.48591 -0.48591 0.11313
|
|
1 1 C 1S 0.00000 0.01000 0.00000 0.00000 -0.02565
|
|
2 2S 0.00000 -0.01667 0.00000 0.00000 0.04239
|
|
3 3S 0.00000 -0.01332 0.00000 0.00000 -0.13944
|
|
4 4S 0.00000 -0.06409 0.00000 0.00000 1.65144
|
|
5 5S 0.00000 -0.02728 0.00000 0.00000 4.05885
|
|
6 6PX 0.07988 0.00000 0.00000 0.07935 0.00000
|
|
7 6PY 0.00000 0.00000 0.07935 0.00000 0.00000
|
|
8 6PZ 0.00000 0.10384 0.00000 0.00000 0.01946
|
|
9 7PX 0.15390 0.00000 0.00000 0.15283 0.00000
|
|
10 7PY 0.00000 0.00000 0.15283 0.00000 0.00000
|
|
11 7PZ 0.00000 0.20339 0.00000 0.00000 0.05332
|
|
12 8PX 0.17588 0.00000 0.00000 0.18389 0.00000
|
|
13 8PY 0.00000 0.00000 0.18389 0.00000 0.00000
|
|
14 8PZ 0.00000 0.23958 0.00000 0.00000 0.67837
|
|
15 9PX 0.05506 0.00000 0.00000 0.08046 0.00000
|
|
16 9PY 0.00000 0.00000 0.08046 0.00000 0.00000
|
|
17 9PZ 0.00000 0.08641 0.00000 0.00000 0.66740
|
|
18 10D 0 0.00000 -0.00582 0.00000 0.00000 0.00456
|
|
19 10D+1 0.00188 0.00000 0.00000 0.00516 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00516 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00467 0.00000 0.00000
|
|
22 10D-2 -0.00386 0.00000 0.00000 -0.00467 0.00000
|
|
23 11D 0 0.00000 -0.02201 0.00000 0.00000 -0.06806
|
|
24 11D+1 -0.00005 0.00000 0.00000 0.01535 0.00000
|
|
25 11D-1 0.00000 0.00000 0.01535 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.01247 0.00000 0.00000
|
|
27 11D-2 -0.00857 0.00000 0.00000 -0.01247 0.00000
|
|
28 12D 0 0.00000 -0.02024 0.00000 0.00000 -0.22552
|
|
29 12D+1 0.00172 0.00000 0.00000 0.01523 0.00000
|
|
30 12D-1 0.00000 0.00000 0.01523 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.01248 0.00000 0.00000
|
|
32 12D-2 -0.01074 0.00000 0.00000 -0.01248 0.00000
|
|
33 13F 0 0.00000 0.00105 0.00000 0.00000 -0.00110
|
|
34 13F+1 0.00052 0.00000 0.00000 -0.00113 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00113 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00090 0.00000 0.00000
|
|
37 13F-2 -0.00078 0.00000 0.00000 -0.00090 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00069 0.00000 0.00000 -0.00632
|
|
40 14F 0 0.00000 0.00571 0.00000 0.00000 -0.05664
|
|
41 14F+1 0.00251 0.00000 0.00000 -0.00048 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.00048 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
44 14F-2 0.00083 0.00000 0.00000 -0.00018 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.00028 0.00000 0.00000 -0.07919
|
|
47 15G 0 0.00000 -0.00140 0.00000 0.00000 0.00226
|
|
48 15G+1 -0.00095 0.00000 0.00000 -0.00021 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
51 15G-2 0.00016 0.00000 0.00000 -0.00009 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.00023 0.00000 0.00000 -0.00741
|
|
54 15G+4 0.00000 0.00000 0.00055 0.00000 0.00000
|
|
55 15G-4 -0.00034 0.00000 0.00000 -0.00055 0.00000
|
|
56 2 C 1S 0.00000 0.01000 0.00000 0.00000 -0.02565
|
|
57 2S 0.00000 -0.01667 0.00000 0.00000 0.04239
|
|
58 3S 0.00000 -0.01332 0.00000 0.00000 -0.13944
|
|
59 4S 0.00000 -0.06409 0.00000 0.00000 1.65144
|
|
60 5S 0.00000 -0.02728 0.00000 0.00000 4.05885
|
|
61 6PX 0.07988 0.00000 0.00000 -0.07935 0.00000
|
|
62 6PY 0.00000 0.00000 -0.07935 0.00000 0.00000
|
|
63 6PZ 0.00000 -0.10384 0.00000 0.00000 -0.01946
|
|
64 7PX 0.15390 0.00000 0.00000 -0.15283 0.00000
|
|
65 7PY 0.00000 0.00000 -0.15283 0.00000 0.00000
|
|
66 7PZ 0.00000 -0.20339 0.00000 0.00000 -0.05332
|
|
67 8PX 0.17588 0.00000 0.00000 -0.18389 0.00000
|
|
68 8PY 0.00000 0.00000 -0.18389 0.00000 0.00000
|
|
69 8PZ 0.00000 -0.23958 0.00000 0.00000 -0.67837
|
|
70 9PX 0.05506 0.00000 0.00000 -0.08046 0.00000
|
|
71 9PY 0.00000 0.00000 -0.08046 0.00000 0.00000
|
|
72 9PZ 0.00000 -0.08641 0.00000 0.00000 -0.66740
|
|
73 10D 0 0.00000 -0.00582 0.00000 0.00000 0.00456
|
|
74 10D+1 -0.00188 0.00000 0.00000 0.00516 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00516 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 -0.00467 0.00000 0.00000
|
|
77 10D-2 0.00386 0.00000 0.00000 -0.00467 0.00000
|
|
78 11D 0 0.00000 -0.02201 0.00000 0.00000 -0.06806
|
|
79 11D+1 0.00005 0.00000 0.00000 0.01535 0.00000
|
|
80 11D-1 0.00000 0.00000 0.01535 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 -0.01247 0.00000 0.00000
|
|
82 11D-2 0.00857 0.00000 0.00000 -0.01247 0.00000
|
|
83 12D 0 0.00000 -0.02024 0.00000 0.00000 -0.22552
|
|
84 12D+1 -0.00172 0.00000 0.00000 0.01523 0.00000
|
|
85 12D-1 0.00000 0.00000 0.01523 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 -0.01248 0.00000 0.00000
|
|
87 12D-2 0.01074 0.00000 0.00000 -0.01248 0.00000
|
|
88 13F 0 0.00000 -0.00105 0.00000 0.00000 0.00110
|
|
89 13F+1 0.00052 0.00000 0.00000 0.00113 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
92 13F-2 -0.00078 0.00000 0.00000 0.00090 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00069 0.00000 0.00000 0.00632
|
|
95 14F 0 0.00000 -0.00571 0.00000 0.00000 0.05664
|
|
96 14F+1 0.00251 0.00000 0.00000 0.00048 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
99 14F-2 0.00083 0.00000 0.00000 0.00018 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00028 0.00000 0.00000 0.07919
|
|
102 15G 0 0.00000 -0.00140 0.00000 0.00000 0.00226
|
|
103 15G+1 0.00095 0.00000 0.00000 -0.00021 0.00000
|
|
104 15G-1 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
106 15G-2 -0.00016 0.00000 0.00000 -0.00009 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 -0.00023 0.00000 0.00000 -0.00741
|
|
109 15G+4 0.00000 0.00000 0.00055 0.00000 0.00000
|
|
110 15G-4 0.00034 0.00000 0.00000 -0.00055 0.00000
|
|
111 3 H 1S 0.00000 0.01853 0.04714 0.00000 0.00415
|
|
112 2S 0.00000 0.04993 0.12610 0.00000 -0.01372
|
|
113 3S 0.00000 0.07801 0.18535 0.00000 -1.08169
|
|
114 4S 0.00000 0.03100 0.08371 0.00000 -1.17929
|
|
115 5PX 0.00132 0.00000 0.00000 0.00135 0.00000
|
|
116 5PY 0.00000 -0.00136 -0.00227 0.00000 -0.00504
|
|
117 5PZ 0.00000 0.00107 -0.00124 0.00000 -0.00054
|
|
118 6PX 0.00390 0.00000 0.00000 0.00380 0.00000
|
|
119 6PY 0.00000 -0.00660 -0.01025 0.00000 0.03945
|
|
120 6PZ 0.00000 0.00322 -0.00504 0.00000 0.01283
|
|
121 7PX 0.00683 0.00000 0.00000 0.00584 0.00000
|
|
122 7PY 0.00000 -0.00837 -0.00672 0.00000 0.44905
|
|
123 7PZ 0.00000 0.00626 -0.00564 0.00000 0.22539
|
|
124 8D 0 0.00000 -0.00050 -0.00025 0.00000 0.00047
|
|
125 8D+1 -0.00011 0.00000 0.00000 -0.00009 0.00000
|
|
126 8D-1 0.00000 -0.00019 0.00074 0.00000 0.00171
|
|
127 8D+2 0.00000 -0.00045 -0.00078 0.00000 -0.00166
|
|
128 8D-2 -0.00050 0.00000 0.00000 -0.00053 0.00000
|
|
129 9D 0 0.00000 -0.00178 -0.00053 0.00000 0.00733
|
|
130 9D+1 -0.00097 0.00000 0.00000 -0.00013 0.00000
|
|
131 9D-1 0.00000 -0.00075 0.00233 0.00000 -0.03903
|
|
132 9D+2 0.00000 -0.00150 -0.00174 0.00000 0.03857
|
|
133 9D-2 -0.00101 0.00000 0.00000 -0.00098 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00032 0.00000 -0.00172
|
|
135 10F+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
136 10F-1 0.00000 0.00036 -0.00008 0.00000 0.00075
|
|
137 10F+2 0.00000 0.00002 0.00041 0.00000 -0.00274
|
|
138 10F-2 0.00016 0.00000 0.00000 0.00008 0.00000
|
|
139 10F+3 -0.00022 0.00000 0.00000 -0.00023 0.00000
|
|
140 10F-3 0.00000 0.00015 0.00033 0.00000 -0.00192
|
|
141 4 H 1S -0.03523 0.01853 -0.02357 -0.04083 0.00415
|
|
142 2S -0.09466 0.04993 -0.06305 -0.10921 -0.01372
|
|
143 3S -0.13381 0.07801 -0.09267 -0.16052 -1.08169
|
|
144 4S -0.03883 0.03100 -0.04186 -0.07250 -1.17929
|
|
145 5PX -0.00118 0.00117 -0.00157 -0.00137 0.00436
|
|
146 5PY -0.00145 0.00068 0.00045 -0.00157 0.00252
|
|
147 5PZ 0.00121 0.00107 0.00062 0.00108 -0.00054
|
|
148 6PX -0.00721 0.00571 -0.00608 -0.00674 -0.03417
|
|
149 6PY -0.00641 0.00330 0.00028 -0.00608 -0.01973
|
|
150 6PZ 0.00582 0.00322 0.00252 0.00437 0.01283
|
|
151 7PX -0.00484 0.00725 -0.00544 -0.00358 -0.38889
|
|
152 7PY -0.00674 0.00418 0.00270 -0.00544 -0.22453
|
|
153 7PZ 0.00513 0.00626 0.00282 0.00489 0.22539
|
|
154 8D 0 0.00012 -0.00050 0.00012 0.00021 0.00047
|
|
155 8D+1 0.00052 0.00016 0.00036 0.00053 -0.00148
|
|
156 8D-1 0.00037 0.00009 0.00012 0.00036 -0.00086
|
|
157 8D+2 -0.00010 0.00022 -0.00059 -0.00011 0.00083
|
|
158 8D-2 -0.00068 0.00039 -0.00011 -0.00072 0.00144
|
|
159 9D 0 0.00057 -0.00178 0.00026 0.00046 0.00733
|
|
160 9D+1 0.00135 0.00065 0.00106 0.00171 0.03380
|
|
161 9D-1 0.00134 0.00037 0.00048 0.00106 0.01951
|
|
162 9D+2 -0.00052 0.00075 -0.00117 -0.00033 -0.01929
|
|
163 9D-2 -0.00191 0.00130 -0.00033 -0.00155 -0.03340
|
|
164 10F 0 -0.00024 0.00000 -0.00016 -0.00028 -0.00172
|
|
165 10F+1 0.00007 -0.00032 0.00000 -0.00008 -0.00065
|
|
166 10F-1 0.00004 -0.00018 -0.00009 0.00000 -0.00037
|
|
167 10F+2 0.00006 -0.00001 0.00016 0.00014 0.00137
|
|
168 10F-2 0.00026 -0.00002 0.00014 0.00033 0.00237
|
|
169 10F+3 0.00011 0.00000 -0.00020 0.00011 0.00000
|
|
170 10F-3 -0.00037 0.00015 -0.00017 -0.00029 -0.00192
|
|
171 5 H 1S 0.03523 0.01853 -0.02357 0.04083 0.00415
|
|
172 2S 0.09466 0.04993 -0.06305 0.10921 -0.01372
|
|
173 3S 0.13381 0.07801 -0.09267 0.16052 -1.08169
|
|
174 4S 0.03883 0.03100 -0.04186 0.07250 -1.17929
|
|
175 5PX -0.00118 -0.00117 0.00157 -0.00137 -0.00436
|
|
176 5PY 0.00145 0.00068 0.00045 0.00157 0.00252
|
|
177 5PZ -0.00121 0.00107 0.00062 -0.00108 -0.00054
|
|
178 6PX -0.00721 -0.00571 0.00608 -0.00674 0.03417
|
|
179 6PY 0.00641 0.00330 0.00028 0.00608 -0.01973
|
|
180 6PZ -0.00582 0.00322 0.00252 -0.00437 0.01283
|
|
181 7PX -0.00484 -0.00725 0.00544 -0.00358 0.38889
|
|
182 7PY 0.00674 0.00418 0.00270 0.00544 -0.22453
|
|
183 7PZ -0.00513 0.00626 0.00282 -0.00489 0.22539
|
|
184 8D 0 -0.00012 -0.00050 0.00012 -0.00021 0.00047
|
|
185 8D+1 0.00052 -0.00016 -0.00036 0.00053 0.00148
|
|
186 8D-1 -0.00037 0.00009 0.00012 -0.00036 -0.00086
|
|
187 8D+2 0.00010 0.00022 -0.00059 0.00011 0.00083
|
|
188 8D-2 -0.00068 -0.00039 0.00011 -0.00072 -0.00144
|
|
189 9D 0 -0.00057 -0.00178 0.00026 -0.00046 0.00733
|
|
190 9D+1 0.00135 -0.00065 -0.00106 0.00171 -0.03380
|
|
191 9D-1 -0.00134 0.00037 0.00048 -0.00106 0.01951
|
|
192 9D+2 0.00052 0.00075 -0.00117 0.00033 -0.01929
|
|
193 9D-2 -0.00191 -0.00130 0.00033 -0.00155 0.03340
|
|
194 10F 0 0.00024 0.00000 -0.00016 0.00028 -0.00172
|
|
195 10F+1 0.00007 0.00032 0.00000 -0.00008 0.00065
|
|
196 10F-1 -0.00004 -0.00018 -0.00009 0.00000 -0.00037
|
|
197 10F+2 -0.00006 -0.00001 0.00016 -0.00014 0.00137
|
|
198 10F-2 0.00026 0.00002 -0.00014 0.00033 -0.00237
|
|
199 10F+3 0.00011 0.00000 0.00020 0.00011 0.00000
|
|
200 10F-3 0.00037 0.00015 -0.00017 0.00029 -0.00192
|
|
201 6 H 1S 0.00000 0.01853 0.04714 0.00000 0.00415
|
|
202 2S 0.00000 0.04993 0.12610 0.00000 -0.01372
|
|
203 3S 0.00000 0.07801 0.18535 0.00000 -1.08169
|
|
204 4S 0.00000 0.03100 0.08371 0.00000 -1.17929
|
|
205 5PX 0.00132 0.00000 0.00000 -0.00135 0.00000
|
|
206 5PY 0.00000 0.00136 0.00227 0.00000 0.00504
|
|
207 5PZ 0.00000 -0.00107 0.00124 0.00000 0.00054
|
|
208 6PX 0.00390 0.00000 0.00000 -0.00380 0.00000
|
|
209 6PY 0.00000 0.00660 0.01025 0.00000 -0.03945
|
|
210 6PZ 0.00000 -0.00322 0.00504 0.00000 -0.01283
|
|
211 7PX 0.00683 0.00000 0.00000 -0.00584 0.00000
|
|
212 7PY 0.00000 0.00837 0.00672 0.00000 -0.44905
|
|
213 7PZ 0.00000 -0.00626 0.00564 0.00000 -0.22539
|
|
214 8D 0 0.00000 -0.00050 -0.00025 0.00000 0.00047
|
|
215 8D+1 0.00011 0.00000 0.00000 -0.00009 0.00000
|
|
216 8D-1 0.00000 -0.00019 0.00074 0.00000 0.00171
|
|
217 8D+2 0.00000 -0.00045 -0.00078 0.00000 -0.00166
|
|
218 8D-2 0.00050 0.00000 0.00000 -0.00053 0.00000
|
|
219 9D 0 0.00000 -0.00178 -0.00053 0.00000 0.00733
|
|
220 9D+1 0.00097 0.00000 0.00000 -0.00013 0.00000
|
|
221 9D-1 0.00000 -0.00075 0.00233 0.00000 -0.03903
|
|
222 9D+2 0.00000 -0.00150 -0.00174 0.00000 0.03857
|
|
223 9D-2 0.00101 0.00000 0.00000 -0.00098 0.00000
|
|
224 10F 0 0.00000 0.00000 -0.00032 0.00000 0.00172
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
226 10F-1 0.00000 -0.00036 0.00008 0.00000 -0.00075
|
|
227 10F+2 0.00000 -0.00002 -0.00041 0.00000 0.00274
|
|
228 10F-2 0.00016 0.00000 0.00000 -0.00008 0.00000
|
|
229 10F+3 -0.00022 0.00000 0.00000 0.00023 0.00000
|
|
230 10F-3 0.00000 -0.00015 -0.00033 0.00000 0.00192
|
|
231 7 H 1S -0.03523 0.01853 -0.02357 0.04083 0.00415
|
|
232 2S -0.09466 0.04993 -0.06305 0.10921 -0.01372
|
|
233 3S -0.13381 0.07801 -0.09267 0.16052 -1.08169
|
|
234 4S -0.03883 0.03100 -0.04186 0.07250 -1.17929
|
|
235 5PX -0.00118 0.00117 -0.00157 0.00137 0.00436
|
|
236 5PY 0.00145 -0.00068 -0.00045 -0.00157 -0.00252
|
|
237 5PZ -0.00121 -0.00107 -0.00062 0.00108 0.00054
|
|
238 6PX -0.00721 0.00571 -0.00608 0.00674 -0.03417
|
|
239 6PY 0.00641 -0.00330 -0.00028 -0.00608 0.01973
|
|
240 6PZ -0.00582 -0.00322 -0.00252 0.00437 -0.01283
|
|
241 7PX -0.00484 0.00725 -0.00544 0.00358 -0.38889
|
|
242 7PY 0.00674 -0.00418 -0.00270 -0.00544 0.22453
|
|
243 7PZ -0.00513 -0.00626 -0.00282 0.00489 -0.22539
|
|
244 8D 0 0.00012 -0.00050 0.00012 -0.00021 0.00047
|
|
245 8D+1 -0.00052 -0.00016 -0.00036 0.00053 0.00148
|
|
246 8D-1 0.00037 0.00009 0.00012 -0.00036 -0.00086
|
|
247 8D+2 -0.00010 0.00022 -0.00059 0.00011 0.00083
|
|
248 8D-2 0.00068 -0.00039 0.00011 -0.00072 -0.00144
|
|
249 9D 0 0.00057 -0.00178 0.00026 -0.00046 0.00733
|
|
250 9D+1 -0.00135 -0.00065 -0.00106 0.00171 -0.03380
|
|
251 9D-1 0.00134 0.00037 0.00048 -0.00106 0.01951
|
|
252 9D+2 -0.00052 0.00075 -0.00117 0.00033 -0.01929
|
|
253 9D-2 0.00191 -0.00130 0.00033 -0.00155 0.03340
|
|
254 10F 0 0.00024 0.00000 0.00016 -0.00028 0.00172
|
|
255 10F+1 0.00007 -0.00032 0.00000 0.00008 -0.00065
|
|
256 10F-1 -0.00004 0.00018 0.00009 0.00000 0.00037
|
|
257 10F+2 -0.00006 0.00001 -0.00016 0.00014 -0.00137
|
|
258 10F-2 0.00026 -0.00002 0.00014 -0.00033 0.00237
|
|
259 10F+3 0.00011 0.00000 -0.00020 -0.00011 0.00000
|
|
260 10F-3 0.00037 -0.00015 0.00017 -0.00029 0.00192
|
|
261 8 H 1S 0.03523 0.01853 -0.02357 -0.04083 0.00415
|
|
262 2S 0.09466 0.04993 -0.06305 -0.10921 -0.01372
|
|
263 3S 0.13381 0.07801 -0.09267 -0.16052 -1.08169
|
|
264 4S 0.03883 0.03100 -0.04186 -0.07250 -1.17929
|
|
265 5PX -0.00118 -0.00117 0.00157 0.00137 -0.00436
|
|
266 5PY -0.00145 -0.00068 -0.00045 0.00157 -0.00252
|
|
267 5PZ 0.00121 -0.00107 -0.00062 -0.00108 0.00054
|
|
268 6PX -0.00721 -0.00571 0.00608 0.00674 0.03417
|
|
269 6PY -0.00641 -0.00330 -0.00028 0.00608 0.01973
|
|
270 6PZ 0.00582 -0.00322 -0.00252 -0.00437 -0.01283
|
|
271 7PX -0.00484 -0.00725 0.00544 0.00358 0.38889
|
|
272 7PY -0.00674 -0.00418 -0.00270 0.00544 0.22453
|
|
273 7PZ 0.00513 -0.00626 -0.00282 -0.00489 -0.22539
|
|
274 8D 0 -0.00012 -0.00050 0.00012 0.00021 0.00047
|
|
275 8D+1 -0.00052 0.00016 0.00036 0.00053 -0.00148
|
|
276 8D-1 -0.00037 0.00009 0.00012 0.00036 -0.00086
|
|
277 8D+2 0.00010 0.00022 -0.00059 -0.00011 0.00083
|
|
278 8D-2 0.00068 0.00039 -0.00011 -0.00072 0.00144
|
|
279 9D 0 -0.00057 -0.00178 0.00026 0.00046 0.00733
|
|
280 9D+1 -0.00135 0.00065 0.00106 0.00171 0.03380
|
|
281 9D-1 -0.00134 0.00037 0.00048 0.00106 0.01951
|
|
282 9D+2 0.00052 0.00075 -0.00117 -0.00033 -0.01929
|
|
283 9D-2 0.00191 0.00130 -0.00033 -0.00155 -0.03340
|
|
284 10F 0 -0.00024 0.00000 0.00016 0.00028 0.00172
|
|
285 10F+1 0.00007 0.00032 0.00000 0.00008 0.00065
|
|
286 10F-1 0.00004 0.00018 0.00009 0.00000 0.00037
|
|
287 10F+2 0.00006 0.00001 -0.00016 -0.00014 -0.00137
|
|
288 10F-2 0.00026 0.00002 -0.00014 -0.00033 -0.00237
|
|
289 10F+3 0.00011 0.00000 0.00020 -0.00011 0.00000
|
|
290 10F-3 -0.00037 -0.00015 0.00017 0.00029 0.00192
|
|
11 12 13 14 15
|
|
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.14939 0.17786 0.17786 0.20511 0.20511
|
|
1 1 C 1S -0.03121 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.04799 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.14675 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.32003 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 6.16397 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.04147 0.00000 0.03383
|
|
7 6PY 0.00000 -0.04147 0.00000 -0.03383 0.00000
|
|
8 6PZ 0.00297 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.08673 0.00000 0.06377
|
|
10 7PY 0.00000 -0.08673 0.00000 -0.06377 0.00000
|
|
11 7PZ 0.05337 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.34059 0.00000 0.95393
|
|
13 8PY 0.00000 -0.34059 0.00000 -0.95393 0.00000
|
|
14 8PZ -0.25029 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 1.28227 0.00000 2.65269
|
|
16 9PY 0.00000 -1.28227 0.00000 -2.65269 0.00000
|
|
17 9PZ -0.80239 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00900 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00108 0.00000 -0.00065
|
|
20 10D-1 0.00000 -0.00108 0.00000 0.00065 0.00000
|
|
21 10D+2 0.00000 0.00336 0.00000 -0.00161 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.00336 0.00000 0.00161
|
|
23 11D 0 0.03174 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.01943 0.00000 0.04149
|
|
25 11D-1 0.00000 0.01943 0.00000 -0.04149 0.00000
|
|
26 11D+2 0.00000 -0.01816 0.00000 0.02490 0.00000
|
|
27 11D-2 0.00000 0.00000 0.01816 0.00000 -0.02490
|
|
28 12D 0 0.24118 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.03327 0.00000 0.21038
|
|
30 12D-1 0.00000 -0.03327 0.00000 -0.21038 0.00000
|
|
31 12D+2 0.00000 0.02134 0.00000 0.35088 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.02134 0.00000 -0.35088
|
|
33 13F 0 0.00041 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00004 0.00000 -0.00180
|
|
35 13F-1 0.00000 0.00004 0.00000 0.00180 0.00000
|
|
36 13F+2 0.00000 0.00042 0.00000 0.00031 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.00042 0.00000 -0.00031
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00177 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.10345 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.01033 0.00000 0.00445
|
|
42 14F-1 0.00000 0.01033 0.00000 -0.00445 0.00000
|
|
43 14F+2 0.00000 -0.05368 0.00000 0.02728 0.00000
|
|
44 14F-2 0.00000 0.00000 0.05368 0.00000 -0.02728
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.04105 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00817 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00256 0.00000 -0.00402
|
|
49 15G-1 0.00000 -0.00256 0.00000 0.00402 0.00000
|
|
50 15G+2 0.00000 -0.00147 0.00000 -0.00039 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00147 0.00000 0.00039
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00479 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.00151 0.00000 -0.00249 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.00151 0.00000 -0.00249
|
|
56 2 C 1S 0.03121 0.00000 0.00000 0.00000 0.00000
|
|
57 2S -0.04799 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 0.14675 0.00000 0.00000 0.00000 0.00000
|
|
59 4S -1.32003 0.00000 0.00000 0.00000 0.00000
|
|
60 5S -6.16397 0.00000 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 0.04147 0.00000 -0.03383
|
|
62 6PY 0.00000 -0.04147 0.00000 0.03383 0.00000
|
|
63 6PZ 0.00297 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.08673 0.00000 -0.06377
|
|
65 7PY 0.00000 -0.08673 0.00000 0.06377 0.00000
|
|
66 7PZ 0.05337 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 0.34059 0.00000 -0.95393
|
|
68 8PY 0.00000 -0.34059 0.00000 0.95393 0.00000
|
|
69 8PZ -0.25029 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 1.28227 0.00000 -2.65269
|
|
71 9PY 0.00000 -1.28227 0.00000 2.65269 0.00000
|
|
72 9PZ -0.80239 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00900 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 -0.00108 0.00000 -0.00065
|
|
75 10D-1 0.00000 0.00108 0.00000 0.00065 0.00000
|
|
76 10D+2 0.00000 -0.00336 0.00000 -0.00161 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00336 0.00000 0.00161
|
|
78 11D 0 -0.03174 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 0.01943 0.00000 0.04149
|
|
80 11D-1 0.00000 -0.01943 0.00000 -0.04149 0.00000
|
|
81 11D+2 0.00000 0.01816 0.00000 0.02490 0.00000
|
|
82 11D-2 0.00000 0.00000 -0.01816 0.00000 -0.02490
|
|
83 12D 0 -0.24118 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 -0.03327 0.00000 0.21038
|
|
85 12D-1 0.00000 0.03327 0.00000 -0.21038 0.00000
|
|
86 12D+2 0.00000 -0.02134 0.00000 0.35088 0.00000
|
|
87 12D-2 0.00000 0.00000 0.02134 0.00000 -0.35088
|
|
88 13F 0 0.00041 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 -0.00004 0.00000 0.00180
|
|
90 13F-1 0.00000 0.00004 0.00000 -0.00180 0.00000
|
|
91 13F+2 0.00000 0.00042 0.00000 -0.00031 0.00000
|
|
92 13F-2 0.00000 0.00000 -0.00042 0.00000 0.00031
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 -0.00177 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.10345 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 -0.01033 0.00000 -0.00445
|
|
97 14F-1 0.00000 0.01033 0.00000 0.00445 0.00000
|
|
98 14F+2 0.00000 -0.05368 0.00000 -0.02728 0.00000
|
|
99 14F-2 0.00000 0.00000 0.05368 0.00000 0.02728
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 -0.04105 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 -0.00817 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.00256 0.00000 -0.00402
|
|
104 15G-1 0.00000 0.00256 0.00000 0.00402 0.00000
|
|
105 15G+2 0.00000 0.00147 0.00000 -0.00039 0.00000
|
|
106 15G-2 0.00000 0.00000 -0.00147 0.00000 0.00039
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00479 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00151 0.00000 -0.00249 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00151 0.00000 -0.00249
|
|
111 3 H 1S 0.00344 -0.00163 0.00000 -0.00319 0.00000
|
|
112 2S -0.01424 -0.02808 0.00000 0.00865 0.00000
|
|
113 3S -0.61573 0.15490 0.00000 1.19935 0.00000
|
|
114 4S -1.18744 2.43374 0.00000 2.81131 0.00000
|
|
115 5PX 0.00000 0.00000 0.00014 0.00000 -0.00193
|
|
116 5PY -0.00096 -0.00466 0.00000 0.00183 0.00000
|
|
117 5PZ -0.00079 -0.00193 0.00000 0.00052 0.00000
|
|
118 6PX 0.00000 0.00000 -0.00025 0.00000 0.02169
|
|
119 6PY 0.01071 0.05790 0.00000 -0.01028 0.00000
|
|
120 6PZ 0.00337 0.02391 0.00000 -0.00258 0.00000
|
|
121 7PX 0.00000 0.00000 -0.09390 0.00000 -0.07000
|
|
122 7PY 0.31092 -0.25235 0.00000 -0.50026 0.00000
|
|
123 7PZ 0.08110 -0.17597 0.00000 -0.22745 0.00000
|
|
124 8D 0 -0.00113 0.00076 0.00000 0.00025 0.00000
|
|
125 8D+1 0.00000 0.00000 -0.00130 0.00000 0.00112
|
|
126 8D-1 0.00091 -0.00375 0.00000 -0.00274 0.00000
|
|
127 8D+2 -0.00205 0.00333 0.00000 0.00222 0.00000
|
|
128 8D-2 0.00000 0.00000 -0.00066 0.00000 -0.00055
|
|
129 9D 0 0.01346 0.00481 0.00000 -0.01042 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00744 0.00000 -0.00554
|
|
131 9D-1 -0.01786 0.02570 0.00000 0.03176 0.00000
|
|
132 9D+2 0.02591 -0.01042 0.00000 -0.03812 0.00000
|
|
133 9D-2 0.00000 0.00000 0.01665 0.00000 0.00572
|
|
134 10F 0 -0.00160 -0.00021 0.00000 0.00042 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00130 0.00000 0.00013
|
|
136 10F-1 -0.00056 -0.00154 0.00000 0.00055 0.00000
|
|
137 10F+2 -0.00152 0.00193 0.00000 0.00124 0.00000
|
|
138 10F-2 0.00000 0.00000 -0.00086 0.00000 -0.00099
|
|
139 10F+3 0.00000 0.00000 0.00207 0.00000 0.00074
|
|
140 10F-3 -0.00110 -0.00038 0.00000 0.00146 0.00000
|
|
141 4 H 1S 0.00344 0.00081 -0.00141 0.00159 -0.00276
|
|
142 2S -0.01424 0.01404 -0.02432 -0.00433 0.00749
|
|
143 3S -0.61573 -0.07745 0.13415 -0.59967 1.03866
|
|
144 4S -1.18744 -1.21687 2.10768 -1.40565 2.43467
|
|
145 5PX 0.00083 -0.00196 0.00353 -0.00004 -0.00186
|
|
146 5PY 0.00048 -0.00127 0.00196 0.00191 0.00004
|
|
147 5PZ -0.00079 0.00097 -0.00167 -0.00026 0.00045
|
|
148 6PX -0.00927 0.02496 -0.04349 0.00494 0.01313
|
|
149 6PY -0.00535 0.01466 -0.02496 -0.01884 -0.00494
|
|
150 6PZ 0.00337 -0.01196 0.02071 0.00129 -0.00223
|
|
151 7PX -0.26927 -0.14993 0.16579 -0.24693 0.35769
|
|
152 7PY -0.15546 0.00734 0.14993 -0.07256 0.24693
|
|
153 7PZ 0.08110 0.08799 -0.15240 0.11373 -0.19698
|
|
154 8D 0 -0.00113 -0.00038 0.00066 -0.00012 0.00022
|
|
155 8D+1 -0.00079 -0.00219 0.00249 -0.00070 0.00234
|
|
156 8D-1 -0.00046 0.00003 0.00219 -0.00153 0.00070
|
|
157 8D+2 0.00103 0.00133 -0.00116 0.00097 -0.00072
|
|
158 8D-2 0.00178 0.00116 -0.00266 0.00072 -0.00180
|
|
159 9D 0 0.01346 -0.00240 0.00416 0.00521 -0.00903
|
|
160 9D+1 0.01546 0.01435 -0.01742 0.01135 -0.02520
|
|
161 9D-1 0.00893 0.00085 -0.01435 0.01209 -0.01135
|
|
162 9D+2 -0.01296 -0.01509 -0.00270 -0.01382 0.01403
|
|
163 9D-2 -0.02244 0.00270 0.01198 -0.01403 0.03002
|
|
164 10F 0 -0.00160 0.00010 -0.00018 -0.00021 0.00036
|
|
165 10F+1 0.00048 -0.00010 0.00148 0.00030 -0.00038
|
|
166 10F-1 0.00028 -0.00136 0.00010 0.00004 -0.00030
|
|
167 10F+2 0.00076 0.00113 -0.00046 0.00105 -0.00011
|
|
168 10F-2 0.00131 0.00046 -0.00166 0.00011 -0.00118
|
|
169 10F+3 0.00000 -0.00180 -0.00104 -0.00064 -0.00037
|
|
170 10F-3 -0.00110 0.00019 -0.00033 -0.00073 0.00127
|
|
171 5 H 1S 0.00344 0.00081 0.00141 0.00159 0.00276
|
|
172 2S -0.01424 0.01404 0.02432 -0.00433 -0.00749
|
|
173 3S -0.61573 -0.07745 -0.13415 -0.59967 -1.03866
|
|
174 4S -1.18744 -1.21687 -2.10768 -1.40565 -2.43467
|
|
175 5PX -0.00083 0.00196 0.00353 0.00004 -0.00186
|
|
176 5PY 0.00048 -0.00127 -0.00196 0.00191 -0.00004
|
|
177 5PZ -0.00079 0.00097 0.00167 -0.00026 -0.00045
|
|
178 6PX 0.00927 -0.02496 -0.04349 -0.00494 0.01313
|
|
179 6PY -0.00535 0.01466 0.02496 -0.01884 0.00494
|
|
180 6PZ 0.00337 -0.01196 -0.02071 0.00129 0.00223
|
|
181 7PX 0.26927 0.14993 0.16579 0.24693 0.35769
|
|
182 7PY -0.15546 0.00734 -0.14993 -0.07256 -0.24693
|
|
183 7PZ 0.08110 0.08799 0.15240 0.11373 0.19698
|
|
184 8D 0 -0.00113 -0.00038 -0.00066 -0.00012 -0.00022
|
|
185 8D+1 0.00079 0.00219 0.00249 0.00070 0.00234
|
|
186 8D-1 -0.00046 0.00003 -0.00219 -0.00153 -0.00070
|
|
187 8D+2 0.00103 0.00133 0.00116 0.00097 0.00072
|
|
188 8D-2 -0.00178 -0.00116 -0.00266 -0.00072 -0.00180
|
|
189 9D 0 0.01346 -0.00240 -0.00416 0.00521 0.00903
|
|
190 9D+1 -0.01546 -0.01435 -0.01742 -0.01135 -0.02520
|
|
191 9D-1 0.00893 0.00085 0.01435 0.01209 0.01135
|
|
192 9D+2 -0.01296 -0.01509 0.00270 -0.01382 -0.01403
|
|
193 9D-2 0.02244 -0.00270 0.01198 0.01403 0.03002
|
|
194 10F 0 -0.00160 0.00010 0.00018 -0.00021 -0.00036
|
|
195 10F+1 -0.00048 0.00010 0.00148 -0.00030 -0.00038
|
|
196 10F-1 0.00028 -0.00136 -0.00010 0.00004 0.00030
|
|
197 10F+2 0.00076 0.00113 0.00046 0.00105 0.00011
|
|
198 10F-2 -0.00131 -0.00046 -0.00166 -0.00011 -0.00118
|
|
199 10F+3 0.00000 0.00180 -0.00104 0.00064 -0.00037
|
|
200 10F-3 -0.00110 0.00019 0.00033 -0.00073 -0.00127
|
|
201 6 H 1S -0.00344 0.00163 0.00000 -0.00319 0.00000
|
|
202 2S 0.01424 0.02808 0.00000 0.00865 0.00000
|
|
203 3S 0.61573 -0.15490 0.00000 1.19935 0.00000
|
|
204 4S 1.18744 -2.43374 0.00000 2.81131 0.00000
|
|
205 5PX 0.00000 0.00000 0.00014 0.00000 0.00193
|
|
206 5PY -0.00096 -0.00466 0.00000 -0.00183 0.00000
|
|
207 5PZ -0.00079 -0.00193 0.00000 -0.00052 0.00000
|
|
208 6PX 0.00000 0.00000 -0.00025 0.00000 -0.02169
|
|
209 6PY 0.01071 0.05790 0.00000 0.01028 0.00000
|
|
210 6PZ 0.00337 0.02391 0.00000 0.00258 0.00000
|
|
211 7PX 0.00000 0.00000 -0.09390 0.00000 0.07000
|
|
212 7PY 0.31092 -0.25235 0.00000 0.50026 0.00000
|
|
213 7PZ 0.08110 -0.17597 0.00000 0.22745 0.00000
|
|
214 8D 0 0.00113 -0.00076 0.00000 0.00025 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00130 0.00000 0.00112
|
|
216 8D-1 -0.00091 0.00375 0.00000 -0.00274 0.00000
|
|
217 8D+2 0.00205 -0.00333 0.00000 0.00222 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00066 0.00000 -0.00055
|
|
219 9D 0 -0.01346 -0.00481 0.00000 -0.01042 0.00000
|
|
220 9D+1 0.00000 0.00000 -0.00744 0.00000 -0.00554
|
|
221 9D-1 0.01786 -0.02570 0.00000 0.03176 0.00000
|
|
222 9D+2 -0.02591 0.01042 0.00000 -0.03812 0.00000
|
|
223 9D-2 0.00000 0.00000 -0.01665 0.00000 0.00572
|
|
224 10F 0 -0.00160 -0.00021 0.00000 -0.00042 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00130 0.00000 -0.00013
|
|
226 10F-1 -0.00056 -0.00154 0.00000 -0.00055 0.00000
|
|
227 10F+2 -0.00152 0.00193 0.00000 -0.00124 0.00000
|
|
228 10F-2 0.00000 0.00000 -0.00086 0.00000 0.00099
|
|
229 10F+3 0.00000 0.00000 0.00207 0.00000 -0.00074
|
|
230 10F-3 -0.00110 -0.00038 0.00000 -0.00146 0.00000
|
|
231 7 H 1S -0.00344 -0.00081 -0.00141 0.00159 0.00276
|
|
232 2S 0.01424 -0.01404 -0.02432 -0.00433 -0.00749
|
|
233 3S 0.61573 0.07745 0.13415 -0.59967 -1.03866
|
|
234 4S 1.18744 1.21687 2.10768 -1.40565 -2.43467
|
|
235 5PX -0.00083 0.00196 0.00353 -0.00004 0.00186
|
|
236 5PY 0.00048 -0.00127 -0.00196 -0.00191 0.00004
|
|
237 5PZ -0.00079 0.00097 0.00167 0.00026 0.00045
|
|
238 6PX 0.00927 -0.02496 -0.04349 0.00494 -0.01313
|
|
239 6PY -0.00535 0.01466 0.02496 0.01884 -0.00494
|
|
240 6PZ 0.00337 -0.01196 -0.02071 -0.00129 -0.00223
|
|
241 7PX 0.26927 0.14993 0.16579 -0.24693 -0.35769
|
|
242 7PY -0.15546 0.00734 -0.14993 0.07256 0.24693
|
|
243 7PZ 0.08110 0.08799 0.15240 -0.11373 -0.19698
|
|
244 8D 0 0.00113 0.00038 0.00066 -0.00012 -0.00022
|
|
245 8D+1 -0.00079 -0.00219 -0.00249 0.00070 0.00234
|
|
246 8D-1 0.00046 -0.00003 0.00219 -0.00153 -0.00070
|
|
247 8D+2 -0.00103 -0.00133 -0.00116 0.00097 0.00072
|
|
248 8D-2 0.00178 0.00116 0.00266 -0.00072 -0.00180
|
|
249 9D 0 -0.01346 0.00240 0.00416 0.00521 0.00903
|
|
250 9D+1 0.01546 0.01435 0.01742 -0.01135 -0.02520
|
|
251 9D-1 -0.00893 -0.00085 -0.01435 0.01209 0.01135
|
|
252 9D+2 0.01296 0.01509 -0.00270 -0.01382 -0.01403
|
|
253 9D-2 -0.02244 0.00270 -0.01198 0.01403 0.03002
|
|
254 10F 0 -0.00160 0.00010 0.00018 0.00021 0.00036
|
|
255 10F+1 -0.00048 0.00010 0.00148 0.00030 0.00038
|
|
256 10F-1 0.00028 -0.00136 -0.00010 -0.00004 -0.00030
|
|
257 10F+2 0.00076 0.00113 0.00046 -0.00105 -0.00011
|
|
258 10F-2 -0.00131 -0.00046 -0.00166 0.00011 0.00118
|
|
259 10F+3 0.00000 0.00180 -0.00104 -0.00064 0.00037
|
|
260 10F-3 -0.00110 0.00019 0.00033 0.00073 0.00127
|
|
261 8 H 1S -0.00344 -0.00081 0.00141 0.00159 -0.00276
|
|
262 2S 0.01424 -0.01404 0.02432 -0.00433 0.00749
|
|
263 3S 0.61573 0.07745 -0.13415 -0.59967 1.03866
|
|
264 4S 1.18744 1.21687 -2.10768 -1.40565 2.43467
|
|
265 5PX 0.00083 -0.00196 0.00353 0.00004 0.00186
|
|
266 5PY 0.00048 -0.00127 0.00196 -0.00191 -0.00004
|
|
267 5PZ -0.00079 0.00097 -0.00167 0.00026 -0.00045
|
|
268 6PX -0.00927 0.02496 -0.04349 -0.00494 -0.01313
|
|
269 6PY -0.00535 0.01466 -0.02496 0.01884 0.00494
|
|
270 6PZ 0.00337 -0.01196 0.02071 -0.00129 0.00223
|
|
271 7PX -0.26927 -0.14993 0.16579 0.24693 -0.35769
|
|
272 7PY -0.15546 0.00734 0.14993 0.07256 -0.24693
|
|
273 7PZ 0.08110 0.08799 -0.15240 -0.11373 0.19698
|
|
274 8D 0 0.00113 0.00038 -0.00066 -0.00012 0.00022
|
|
275 8D+1 0.00079 0.00219 -0.00249 -0.00070 0.00234
|
|
276 8D-1 0.00046 -0.00003 -0.00219 -0.00153 0.00070
|
|
277 8D+2 -0.00103 -0.00133 0.00116 0.00097 -0.00072
|
|
278 8D-2 -0.00178 -0.00116 0.00266 0.00072 -0.00180
|
|
279 9D 0 -0.01346 0.00240 -0.00416 0.00521 -0.00903
|
|
280 9D+1 -0.01546 -0.01435 0.01742 0.01135 -0.02520
|
|
281 9D-1 -0.00893 -0.00085 0.01435 0.01209 -0.01135
|
|
282 9D+2 0.01296 0.01509 0.00270 -0.01382 0.01403
|
|
283 9D-2 0.02244 -0.00270 -0.01198 -0.01403 0.03002
|
|
284 10F 0 -0.00160 0.00010 -0.00018 0.00021 -0.00036
|
|
285 10F+1 0.00048 -0.00010 0.00148 -0.00030 0.00038
|
|
286 10F-1 0.00028 -0.00136 0.00010 -0.00004 0.00030
|
|
287 10F+2 0.00076 0.00113 -0.00046 -0.00105 0.00011
|
|
288 10F-2 0.00131 0.00046 -0.00166 -0.00011 0.00118
|
|
289 10F+3 0.00000 -0.00180 -0.00104 0.00064 0.00037
|
|
290 10F-3 -0.00110 0.00019 -0.00033 0.00073 -0.00127
|
|
16 17 18 19 20
|
|
(A1G)--V (A2U)--V (EG)--V (EG)--V (EU)--V
|
|
Eigenvalues -- 0.28458 0.29288 0.30347 0.30347 0.33387
|
|
1 1 C 1S -0.00790 0.00810 0.00000 0.00000 0.00000
|
|
2 2S 0.00807 -0.00357 0.00000 0.00000 0.00000
|
|
3 3S -0.13675 0.09255 0.00000 0.00000 0.00000
|
|
4 4S 1.09327 0.10492 0.00000 0.00000 0.00000
|
|
5 5S 1.16652 -4.26999 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.03302 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.03302 0.01453
|
|
8 6PZ -0.03447 0.03598 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.04415 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.04415 0.02665
|
|
11 7PZ -0.07417 -0.03430 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 1.33241 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 1.33241 -2.32201
|
|
14 8PZ -0.11447 1.81751 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 2.98467 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 2.98467 -3.00176
|
|
17 9PZ 1.86172 5.38931 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00068 0.01749 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.00499 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00499 0.01110
|
|
21 10D+2 0.00000 0.00000 0.00000 0.01187 -0.01233
|
|
22 10D-2 0.00000 0.00000 0.01187 0.00000 0.00000
|
|
23 11D 0 0.06589 -0.07413 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.10151 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.10151 -0.10549
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.12636 0.13209
|
|
27 11D-2 0.00000 0.00000 -0.12636 0.00000 0.00000
|
|
28 12D 0 -0.33322 -0.85850 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.33924 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.33924 -0.81049
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.57279 1.28913
|
|
32 12D-2 0.00000 0.00000 -0.57279 0.00000 0.00000
|
|
33 13F 0 -0.01375 -0.00070 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00997 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00997 -0.00069
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.00813 0.00672
|
|
37 13F-2 0.00000 0.00000 -0.00813 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00031 0.00120 0.00000 0.00000 0.00000
|
|
40 14F 0 0.03349 0.07133 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.05295 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.05295 0.07492
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.07023 0.06926
|
|
44 14F-2 0.00000 0.00000 -0.07023 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.02786 -0.01361 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.00602 -0.01977 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.01563 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.01563 0.01346
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00190 -0.00788
|
|
51 15G-2 0.00000 0.00000 0.00190 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00303 -0.00590 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00709 -0.01619
|
|
55 15G-4 0.00000 0.00000 -0.00709 0.00000 0.00000
|
|
56 2 C 1S -0.00790 -0.00810 0.00000 0.00000 0.00000
|
|
57 2S 0.00807 0.00357 0.00000 0.00000 0.00000
|
|
58 3S -0.13675 -0.09255 0.00000 0.00000 0.00000
|
|
59 4S 1.09327 -0.10492 0.00000 0.00000 0.00000
|
|
60 5S 1.16652 4.26999 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 0.03302 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.03302 0.01453
|
|
63 6PZ 0.03447 0.03598 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.04415 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.04415 0.02665
|
|
66 7PZ 0.07417 -0.03430 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 -1.33241 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 -1.33241 -2.32201
|
|
69 8PZ 0.11447 1.81751 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 -2.98467 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 -2.98467 -3.00176
|
|
72 9PZ -1.86172 5.38931 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00068 -0.01749 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 -0.00499 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 -0.00499 -0.01110
|
|
76 10D+2 0.00000 0.00000 0.00000 0.01187 0.01233
|
|
77 10D-2 0.00000 0.00000 0.01187 0.00000 0.00000
|
|
78 11D 0 0.06589 0.07413 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 0.10151 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.10151 0.10549
|
|
81 11D+2 0.00000 0.00000 0.00000 -0.12636 -0.13209
|
|
82 11D-2 0.00000 0.00000 -0.12636 0.00000 0.00000
|
|
83 12D 0 -0.33322 0.85850 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 -0.33924 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 -0.33924 0.81049
|
|
86 12D+2 0.00000 0.00000 0.00000 -0.57279 -1.28913
|
|
87 12D-2 0.00000 0.00000 -0.57279 0.00000 0.00000
|
|
88 13F 0 0.01375 -0.00070 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00997 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00997 -0.00069
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00813 0.00672
|
|
92 13F-2 0.00000 0.00000 0.00813 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00031 0.00120 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.03349 0.07133 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 -0.05295 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 -0.05295 0.07492
|
|
98 14F+2 0.00000 0.00000 0.00000 0.07023 0.06926
|
|
99 14F-2 0.00000 0.00000 0.07023 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.02786 -0.01361 0.00000 0.00000 0.00000
|
|
102 15G 0 -0.00602 0.01977 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.01563 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 -0.01563 -0.01346
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00190 0.00788
|
|
106 15G-2 0.00000 0.00000 0.00190 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 -0.00303 0.00590 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00709 0.01619
|
|
110 15G-4 0.00000 0.00000 -0.00709 0.00000 0.00000
|
|
111 3 H 1S -0.00626 -0.00408 0.00000 -0.01362 0.01864
|
|
112 2S -0.01975 -0.02725 0.00000 -0.00188 0.08615
|
|
113 3S -0.54234 -0.61350 0.00000 -2.30294 4.09208
|
|
114 4S -0.15565 -1.53670 0.00000 -0.39755 2.10047
|
|
115 5PX 0.00000 0.00000 -0.00169 0.00000 0.00000
|
|
116 5PY -0.00265 -0.00052 0.00000 -0.01957 0.01695
|
|
117 5PZ -0.00965 0.00058 0.00000 -0.00358 0.01016
|
|
118 6PX 0.00000 0.00000 0.02202 0.00000 0.00000
|
|
119 6PY 0.01912 0.00341 0.00000 0.16739 -0.16397
|
|
120 6PZ 0.06336 0.01262 0.00000 0.04195 -0.07738
|
|
121 7PX 0.00000 0.00000 0.04258 0.00000 0.00000
|
|
122 7PY 0.11295 0.28746 0.00000 0.37174 -1.02771
|
|
123 7PZ -0.14969 0.01009 0.00000 0.46831 -0.48667
|
|
124 8D 0 -0.00387 -0.00204 0.00000 0.00568 -0.00210
|
|
125 8D+1 0.00000 0.00000 0.00114 0.00000 0.00000
|
|
126 8D-1 -0.00071 0.00001 0.00000 0.00078 0.00222
|
|
127 8D+2 0.00235 -0.00042 0.00000 0.00397 -0.00074
|
|
128 8D-2 0.00000 0.00000 0.00144 0.00000 0.00000
|
|
129 9D 0 0.02668 0.02771 0.00000 -0.00510 -0.01468
|
|
130 9D+1 0.00000 0.00000 -0.00538 0.00000 0.00000
|
|
131 9D-1 0.00153 0.00231 0.00000 -0.06259 0.07927
|
|
132 9D+2 0.00385 0.01945 0.00000 0.06120 -0.07993
|
|
133 9D-2 0.00000 0.00000 -0.01537 0.00000 0.00000
|
|
134 10F 0 0.00041 0.00052 0.00000 -0.00264 0.00512
|
|
135 10F+1 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
136 10F-1 -0.00218 -0.00283 0.00000 -0.00036 -0.00074
|
|
137 10F+2 0.00180 0.00182 0.00000 -0.00445 0.00584
|
|
138 10F-2 0.00000 0.00000 0.00080 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 -0.00120 0.00000 0.00000
|
|
140 10F-3 -0.00281 -0.00144 0.00000 -0.00635 0.00298
|
|
141 4 H 1S -0.00626 -0.00408 0.01179 0.00681 -0.00932
|
|
142 2S -0.01975 -0.02725 0.00163 0.00094 -0.04308
|
|
143 3S -0.54234 -0.61350 1.99441 1.15147 -2.04604
|
|
144 4S -0.15565 -1.53670 0.34429 0.19877 -1.05024
|
|
145 5PX 0.00230 0.00045 -0.01510 -0.00774 0.00764
|
|
146 5PY 0.00133 0.00026 -0.00774 -0.00616 0.00372
|
|
147 5PZ -0.00965 0.00058 0.00310 0.00179 -0.00508
|
|
148 6PX -0.01656 -0.00295 0.13105 0.06294 -0.06697
|
|
149 6PY -0.00956 -0.00170 0.06294 0.05837 -0.04797
|
|
150 6PZ 0.06336 0.01262 -0.03633 -0.02097 0.03869
|
|
151 7PX -0.09782 -0.24894 0.28945 0.14253 -0.44282
|
|
152 7PY -0.05647 -0.14373 0.14253 0.12487 -0.26071
|
|
153 7PZ -0.14969 0.01009 -0.40557 -0.23415 0.24333
|
|
154 8D 0 -0.00387 -0.00204 -0.00492 -0.00284 0.00105
|
|
155 8D+1 0.00062 -0.00001 0.00087 -0.00015 0.00262
|
|
156 8D-1 0.00036 -0.00001 -0.00015 0.00105 -0.00231
|
|
157 8D+2 -0.00117 0.00021 0.00109 0.00207 0.00099
|
|
158 8D-2 -0.00203 0.00036 0.00333 0.00109 -0.00099
|
|
159 9D 0 0.02668 0.02771 0.00441 0.00255 0.00734
|
|
160 9D+1 -0.00133 -0.00200 -0.04829 -0.02477 0.02689
|
|
161 9D-1 -0.00077 -0.00116 -0.02477 -0.01968 0.03270
|
|
162 9D+2 -0.00193 -0.00973 0.03316 0.00377 -0.03598
|
|
163 9D-2 -0.00334 -0.01685 0.04206 0.03316 -0.02538
|
|
164 10F 0 0.00041 0.00052 0.00229 0.00132 -0.00256
|
|
165 10F+1 0.00189 0.00245 -0.00023 -0.00022 -0.00051
|
|
166 10F-1 0.00109 0.00141 -0.00022 0.00002 0.00014
|
|
167 10F+2 -0.00090 -0.00091 -0.00227 -0.00051 0.00266
|
|
168 10F-2 -0.00156 -0.00157 -0.00314 -0.00227 0.00184
|
|
169 10F+3 0.00000 0.00000 0.00060 -0.00104 -0.00202
|
|
170 10F-3 -0.00281 -0.00144 0.00550 0.00318 -0.00149
|
|
171 5 H 1S -0.00626 -0.00408 -0.01179 0.00681 -0.00932
|
|
172 2S -0.01975 -0.02725 -0.00163 0.00094 -0.04308
|
|
173 3S -0.54234 -0.61350 -1.99441 1.15147 -2.04604
|
|
174 4S -0.15565 -1.53670 -0.34429 0.19877 -1.05024
|
|
175 5PX -0.00230 -0.00045 -0.01510 0.00774 -0.00764
|
|
176 5PY 0.00133 0.00026 0.00774 -0.00616 0.00372
|
|
177 5PZ -0.00965 0.00058 -0.00310 0.00179 -0.00508
|
|
178 6PX 0.01656 0.00295 0.13105 -0.06294 0.06697
|
|
179 6PY -0.00956 -0.00170 -0.06294 0.05837 -0.04797
|
|
180 6PZ 0.06336 0.01262 0.03633 -0.02097 0.03869
|
|
181 7PX 0.09782 0.24894 0.28945 -0.14253 0.44282
|
|
182 7PY -0.05647 -0.14373 -0.14253 0.12487 -0.26071
|
|
183 7PZ -0.14969 0.01009 0.40557 -0.23415 0.24333
|
|
184 8D 0 -0.00387 -0.00204 0.00492 -0.00284 0.00105
|
|
185 8D+1 -0.00062 0.00001 0.00087 0.00015 -0.00262
|
|
186 8D-1 0.00036 -0.00001 0.00015 0.00105 -0.00231
|
|
187 8D+2 -0.00117 0.00021 -0.00109 0.00207 0.00099
|
|
188 8D-2 0.00203 -0.00036 0.00333 -0.00109 0.00099
|
|
189 9D 0 0.02668 0.02771 -0.00441 0.00255 0.00734
|
|
190 9D+1 0.00133 0.00200 -0.04829 0.02477 -0.02689
|
|
191 9D-1 -0.00077 -0.00116 0.02477 -0.01968 0.03270
|
|
192 9D+2 -0.00193 -0.00973 -0.03316 0.00377 -0.03598
|
|
193 9D-2 0.00334 0.01685 0.04206 -0.03316 0.02538
|
|
194 10F 0 0.00041 0.00052 -0.00229 0.00132 -0.00256
|
|
195 10F+1 -0.00189 -0.00245 -0.00023 0.00022 0.00051
|
|
196 10F-1 0.00109 0.00141 0.00022 0.00002 0.00014
|
|
197 10F+2 -0.00090 -0.00091 0.00227 -0.00051 0.00266
|
|
198 10F-2 0.00156 0.00157 -0.00314 0.00227 -0.00184
|
|
199 10F+3 0.00000 0.00000 0.00060 0.00104 0.00202
|
|
200 10F-3 -0.00281 -0.00144 -0.00550 0.00318 -0.00149
|
|
201 6 H 1S -0.00626 0.00408 0.00000 -0.01362 -0.01864
|
|
202 2S -0.01975 0.02725 0.00000 -0.00188 -0.08615
|
|
203 3S -0.54234 0.61350 0.00000 -2.30294 -4.09208
|
|
204 4S -0.15565 1.53670 0.00000 -0.39755 -2.10047
|
|
205 5PX 0.00000 0.00000 0.00169 0.00000 0.00000
|
|
206 5PY 0.00265 -0.00052 0.00000 0.01957 0.01695
|
|
207 5PZ 0.00965 0.00058 0.00000 0.00358 0.01016
|
|
208 6PX 0.00000 0.00000 -0.02202 0.00000 0.00000
|
|
209 6PY -0.01912 0.00341 0.00000 -0.16739 -0.16397
|
|
210 6PZ -0.06336 0.01262 0.00000 -0.04195 -0.07738
|
|
211 7PX 0.00000 0.00000 -0.04258 0.00000 0.00000
|
|
212 7PY -0.11295 0.28746 0.00000 -0.37174 -1.02771
|
|
213 7PZ 0.14969 0.01009 0.00000 -0.46831 -0.48667
|
|
214 8D 0 -0.00387 0.00204 0.00000 0.00568 0.00210
|
|
215 8D+1 0.00000 0.00000 0.00114 0.00000 0.00000
|
|
216 8D-1 -0.00071 -0.00001 0.00000 0.00078 -0.00222
|
|
217 8D+2 0.00235 0.00042 0.00000 0.00397 0.00074
|
|
218 8D-2 0.00000 0.00000 0.00144 0.00000 0.00000
|
|
219 9D 0 0.02668 -0.02771 0.00000 -0.00510 0.01468
|
|
220 9D+1 0.00000 0.00000 -0.00538 0.00000 0.00000
|
|
221 9D-1 0.00153 -0.00231 0.00000 -0.06259 -0.07927
|
|
222 9D+2 0.00385 -0.01945 0.00000 0.06120 0.07993
|
|
223 9D-2 0.00000 0.00000 -0.01537 0.00000 0.00000
|
|
224 10F 0 -0.00041 0.00052 0.00000 0.00264 0.00512
|
|
225 10F+1 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
226 10F-1 0.00218 -0.00283 0.00000 0.00036 -0.00074
|
|
227 10F+2 -0.00180 0.00182 0.00000 0.00445 0.00584
|
|
228 10F-2 0.00000 0.00000 -0.00080 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00120 0.00000 0.00000
|
|
230 10F-3 0.00281 -0.00144 0.00000 0.00635 0.00298
|
|
231 7 H 1S -0.00626 0.00408 -0.01179 0.00681 0.00932
|
|
232 2S -0.01975 0.02725 -0.00163 0.00094 0.04308
|
|
233 3S -0.54234 0.61350 -1.99441 1.15147 2.04604
|
|
234 4S -0.15565 1.53670 -0.34429 0.19877 1.05024
|
|
235 5PX 0.00230 -0.00045 0.01510 -0.00774 -0.00764
|
|
236 5PY -0.00133 0.00026 -0.00774 0.00616 0.00372
|
|
237 5PZ 0.00965 0.00058 0.00310 -0.00179 -0.00508
|
|
238 6PX -0.01656 0.00295 -0.13105 0.06294 0.06697
|
|
239 6PY 0.00956 -0.00170 0.06294 -0.05837 -0.04797
|
|
240 6PZ -0.06336 0.01262 -0.03633 0.02097 0.03869
|
|
241 7PX -0.09782 0.24894 -0.28945 0.14253 0.44282
|
|
242 7PY 0.05647 -0.14373 0.14253 -0.12487 -0.26071
|
|
243 7PZ 0.14969 0.01009 -0.40557 0.23415 0.24333
|
|
244 8D 0 -0.00387 0.00204 0.00492 -0.00284 -0.00105
|
|
245 8D+1 -0.00062 -0.00001 0.00087 0.00015 0.00262
|
|
246 8D-1 0.00036 0.00001 0.00015 0.00105 0.00231
|
|
247 8D+2 -0.00117 -0.00021 -0.00109 0.00207 -0.00099
|
|
248 8D-2 0.00203 0.00036 0.00333 -0.00109 -0.00099
|
|
249 9D 0 0.02668 -0.02771 -0.00441 0.00255 -0.00734
|
|
250 9D+1 0.00133 -0.00200 -0.04829 0.02477 0.02689
|
|
251 9D-1 -0.00077 0.00116 0.02477 -0.01968 -0.03270
|
|
252 9D+2 -0.00193 0.00973 -0.03316 0.00377 0.03598
|
|
253 9D-2 0.00334 -0.01685 0.04206 -0.03316 -0.02538
|
|
254 10F 0 -0.00041 0.00052 0.00229 -0.00132 -0.00256
|
|
255 10F+1 0.00189 -0.00245 0.00023 -0.00022 0.00051
|
|
256 10F-1 -0.00109 0.00141 -0.00022 -0.00002 0.00014
|
|
257 10F+2 0.00090 -0.00091 -0.00227 0.00051 0.00266
|
|
258 10F-2 -0.00156 0.00157 0.00314 -0.00227 -0.00184
|
|
259 10F+3 0.00000 0.00000 -0.00060 -0.00104 0.00202
|
|
260 10F-3 0.00281 -0.00144 0.00550 -0.00318 -0.00149
|
|
261 8 H 1S -0.00626 0.00408 0.01179 0.00681 0.00932
|
|
262 2S -0.01975 0.02725 0.00163 0.00094 0.04308
|
|
263 3S -0.54234 0.61350 1.99441 1.15147 2.04604
|
|
264 4S -0.15565 1.53670 0.34429 0.19877 1.05024
|
|
265 5PX -0.00230 0.00045 0.01510 0.00774 0.00764
|
|
266 5PY -0.00133 0.00026 0.00774 0.00616 0.00372
|
|
267 5PZ 0.00965 0.00058 -0.00310 -0.00179 -0.00508
|
|
268 6PX 0.01656 -0.00295 -0.13105 -0.06294 -0.06697
|
|
269 6PY 0.00956 -0.00170 -0.06294 -0.05837 -0.04797
|
|
270 6PZ -0.06336 0.01262 0.03633 0.02097 0.03869
|
|
271 7PX 0.09782 -0.24894 -0.28945 -0.14253 -0.44282
|
|
272 7PY 0.05647 -0.14373 -0.14253 -0.12487 -0.26071
|
|
273 7PZ 0.14969 0.01009 0.40557 0.23415 0.24333
|
|
274 8D 0 -0.00387 0.00204 -0.00492 -0.00284 -0.00105
|
|
275 8D+1 0.00062 0.00001 0.00087 -0.00015 -0.00262
|
|
276 8D-1 0.00036 0.00001 -0.00015 0.00105 0.00231
|
|
277 8D+2 -0.00117 -0.00021 0.00109 0.00207 -0.00099
|
|
278 8D-2 -0.00203 -0.00036 0.00333 0.00109 0.00099
|
|
279 9D 0 0.02668 -0.02771 0.00441 0.00255 -0.00734
|
|
280 9D+1 -0.00133 0.00200 -0.04829 -0.02477 -0.02689
|
|
281 9D-1 -0.00077 0.00116 -0.02477 -0.01968 -0.03270
|
|
282 9D+2 -0.00193 0.00973 0.03316 0.00377 0.03598
|
|
283 9D-2 -0.00334 0.01685 0.04206 0.03316 0.02538
|
|
284 10F 0 -0.00041 0.00052 -0.00229 -0.00132 -0.00256
|
|
285 10F+1 -0.00189 0.00245 0.00023 0.00022 -0.00051
|
|
286 10F-1 -0.00109 0.00141 0.00022 -0.00002 0.00014
|
|
287 10F+2 0.00090 -0.00091 0.00227 0.00051 0.00266
|
|
288 10F-2 0.00156 -0.00157 0.00314 0.00227 0.00184
|
|
289 10F+3 0.00000 0.00000 -0.00060 0.00104 -0.00202
|
|
290 10F-3 0.00281 -0.00144 -0.00550 -0.00318 -0.00149
|
|
21 22 23 24 25
|
|
(EU)--V (A1G)--V (EU)--V (EU)--V (A2U)--V
|
|
Eigenvalues -- 0.33387 0.46687 0.48775 0.48775 0.52443
|
|
1 1 C 1S 0.00000 0.04827 0.00000 0.00000 0.06265
|
|
2 2S 0.00000 -0.09157 0.00000 0.00000 -0.12794
|
|
3 3S 0.00000 -0.73001 0.00000 0.00000 -0.82469
|
|
4 4S 0.00000 4.44039 0.00000 0.00000 3.18356
|
|
5 5S 0.00000 8.84650 0.00000 0.00000 14.73500
|
|
6 6PX -0.01453 0.00000 0.00000 -0.06768 0.00000
|
|
7 6PY 0.00000 0.00000 0.06768 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.03477 0.00000 0.00000 0.01845
|
|
9 7PX -0.02665 0.00000 0.00000 -0.13603 0.00000
|
|
10 7PY 0.00000 0.00000 0.13603 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.02512 0.00000 0.00000 0.18119
|
|
12 8PX 2.32201 0.00000 0.00000 1.94148 0.00000
|
|
13 8PY 0.00000 0.00000 -1.94148 0.00000 0.00000
|
|
14 8PZ 0.00000 1.84530 0.00000 0.00000 -0.63953
|
|
15 9PX 3.00176 0.00000 0.00000 2.84711 0.00000
|
|
16 9PY 0.00000 0.00000 -2.84711 0.00000 0.00000
|
|
17 9PZ 0.00000 1.41556 0.00000 0.00000 -2.93679
|
|
18 10D 0 0.00000 0.00711 0.00000 0.00000 -0.01211
|
|
19 10D+1 -0.01110 0.00000 0.00000 0.01020 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.01020 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00190 0.00000 0.00000
|
|
22 10D-2 0.01233 0.00000 0.00000 -0.00190 0.00000
|
|
23 11D 0 0.00000 -0.21580 0.00000 0.00000 0.09369
|
|
24 11D+1 0.10549 0.00000 0.00000 0.07688 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.07688 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.10181 0.00000 0.00000
|
|
27 11D-2 -0.13209 0.00000 0.00000 -0.10181 0.00000
|
|
28 12D 0 0.00000 -0.76343 0.00000 0.00000 0.69988
|
|
29 12D+1 0.81049 0.00000 0.00000 0.74702 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.74702 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 1.16343 0.00000 0.00000
|
|
32 12D-2 -1.28913 0.00000 0.00000 -1.16343 0.00000
|
|
33 13F 0 0.00000 -0.00385 0.00000 0.00000 -0.00448
|
|
34 13F+1 0.00069 0.00000 0.00000 -0.00077 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00718 0.00000 0.00000
|
|
37 13F-2 -0.00672 0.00000 0.00000 -0.00718 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.01851 0.00000 0.00000 -0.00642
|
|
40 14F 0 0.00000 -0.17408 0.00000 0.00000 -0.31808
|
|
41 14F+1 -0.07492 0.00000 0.00000 -0.10465 0.00000
|
|
42 14F-1 0.00000 0.00000 0.10465 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.04059 0.00000 0.00000
|
|
44 14F-2 -0.06926 0.00000 0.00000 0.04059 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.24948 0.00000 0.00000 -0.17227
|
|
47 15G 0 0.00000 0.00258 0.00000 0.00000 0.02554
|
|
48 15G+1 -0.01346 0.00000 0.00000 -0.00398 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00398 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.01039 0.00000 0.00000
|
|
51 15G-2 0.00788 0.00000 0.00000 0.01039 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.02610 0.00000 0.00000 -0.02011
|
|
54 15G+4 0.00000 0.00000 -0.01603 0.00000 0.00000
|
|
55 15G-4 -0.01619 0.00000 0.00000 -0.01603 0.00000
|
|
56 2 C 1S 0.00000 0.04827 0.00000 0.00000 -0.06265
|
|
57 2S 0.00000 -0.09157 0.00000 0.00000 0.12794
|
|
58 3S 0.00000 -0.73001 0.00000 0.00000 0.82469
|
|
59 4S 0.00000 4.44039 0.00000 0.00000 -3.18356
|
|
60 5S 0.00000 8.84650 0.00000 0.00000 -14.73500
|
|
61 6PX -0.01453 0.00000 0.00000 -0.06768 0.00000
|
|
62 6PY 0.00000 0.00000 0.06768 0.00000 0.00000
|
|
63 6PZ 0.00000 0.03477 0.00000 0.00000 0.01845
|
|
64 7PX -0.02665 0.00000 0.00000 -0.13603 0.00000
|
|
65 7PY 0.00000 0.00000 0.13603 0.00000 0.00000
|
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66 7PZ 0.00000 0.02512 0.00000 0.00000 0.18119
|
|
67 8PX 2.32201 0.00000 0.00000 1.94148 0.00000
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68 8PY 0.00000 0.00000 -1.94148 0.00000 0.00000
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|
69 8PZ 0.00000 -1.84530 0.00000 0.00000 -0.63953
|
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70 9PX 3.00176 0.00000 0.00000 2.84711 0.00000
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|
71 9PY 0.00000 0.00000 -2.84711 0.00000 0.00000
|
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72 9PZ 0.00000 -1.41556 0.00000 0.00000 -2.93679
|
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73 10D 0 0.00000 0.00711 0.00000 0.00000 0.01211
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74 10D+1 0.01110 0.00000 0.00000 -0.01020 0.00000
|
|
75 10D-1 0.00000 0.00000 0.01020 0.00000 0.00000
|
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76 10D+2 0.00000 0.00000 -0.00190 0.00000 0.00000
|
|
77 10D-2 -0.01233 0.00000 0.00000 0.00190 0.00000
|
|
78 11D 0 0.00000 -0.21580 0.00000 0.00000 -0.09369
|
|
79 11D+1 -0.10549 0.00000 0.00000 -0.07688 0.00000
|
|
80 11D-1 0.00000 0.00000 0.07688 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 -0.10181 0.00000 0.00000
|
|
82 11D-2 0.13209 0.00000 0.00000 0.10181 0.00000
|
|
83 12D 0 0.00000 -0.76343 0.00000 0.00000 -0.69988
|
|
84 12D+1 -0.81049 0.00000 0.00000 -0.74702 0.00000
|
|
85 12D-1 0.00000 0.00000 0.74702 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 -1.16343 0.00000 0.00000
|
|
87 12D-2 1.28913 0.00000 0.00000 1.16343 0.00000
|
|
88 13F 0 0.00000 0.00385 0.00000 0.00000 -0.00448
|
|
89 13F+1 0.00069 0.00000 0.00000 -0.00077 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00718 0.00000 0.00000
|
|
92 13F-2 -0.00672 0.00000 0.00000 -0.00718 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.01851 0.00000 0.00000 -0.00642
|
|
95 14F 0 0.00000 0.17408 0.00000 0.00000 -0.31808
|
|
96 14F+1 -0.07492 0.00000 0.00000 -0.10465 0.00000
|
|
97 14F-1 0.00000 0.00000 0.10465 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 -0.04059 0.00000 0.00000
|
|
99 14F-2 -0.06926 0.00000 0.00000 0.04059 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.24948 0.00000 0.00000 -0.17227
|
|
102 15G 0 0.00000 0.00258 0.00000 0.00000 -0.02554
|
|
103 15G+1 0.01346 0.00000 0.00000 0.00398 0.00000
|
|
104 15G-1 0.00000 0.00000 -0.00398 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.01039 0.00000 0.00000
|
|
106 15G-2 -0.00788 0.00000 0.00000 -0.01039 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 -0.02610 0.00000 0.00000 0.02011
|
|
109 15G+4 0.00000 0.00000 0.01603 0.00000 0.00000
|
|
110 15G-4 0.01619 0.00000 0.00000 0.01603 0.00000
|
|
111 3 H 1S 0.00000 0.01425 -0.03535 0.00000 0.01112
|
|
112 2S 0.00000 -0.03551 -0.09429 0.00000 -0.03964
|
|
113 3S 0.00000 -3.34534 2.85340 0.00000 -2.09731
|
|
114 4S 0.00000 -1.66423 2.99671 0.00000 -1.08365
|
|
115 5PX 0.00069 0.00000 0.00000 -0.00056 0.00000
|
|
116 5PY 0.00000 -0.00909 -0.00157 0.00000 -0.00251
|
|
117 5PZ 0.00000 -0.00544 -0.00431 0.00000 0.00127
|
|
118 6PX 0.00931 0.00000 0.00000 -0.01396 0.00000
|
|
119 6PY 0.00000 0.16283 -0.02862 0.00000 0.09690
|
|
120 6PZ 0.00000 0.05899 -0.02165 0.00000 0.04198
|
|
121 7PX 0.00505 0.00000 0.00000 -0.10261 0.00000
|
|
122 7PY 0.00000 1.40282 -1.24029 0.00000 0.90708
|
|
123 7PZ 0.00000 0.56876 -0.84868 0.00000 0.34872
|
|
124 8D 0 0.00000 0.00104 -0.00050 0.00000 -0.00197
|
|
125 8D+1 0.00383 0.00000 0.00000 0.00071 0.00000
|
|
126 8D-1 0.00000 0.00281 -0.00466 0.00000 0.00041
|
|
127 8D+2 0.00000 -0.00187 0.00492 0.00000 -0.00212
|
|
128 8D-2 -0.00156 0.00000 0.00000 -0.00015 0.00000
|
|
129 9D 0 0.00000 0.03455 0.01337 0.00000 0.03295
|
|
130 9D+1 -0.01717 0.00000 0.00000 0.00695 0.00000
|
|
131 9D-1 0.00000 -0.10355 0.11272 0.00000 -0.06204
|
|
132 9D+2 0.00000 0.11644 -0.06514 0.00000 0.07264
|
|
133 9D-2 0.02132 0.00000 0.00000 0.03560 0.00000
|
|
134 10F 0 0.00000 -0.00420 0.00351 0.00000 -0.00434
|
|
135 10F+1 -0.00043 0.00000 0.00000 0.00140 0.00000
|
|
136 10F-1 0.00000 0.00022 -0.00621 0.00000 -0.00017
|
|
137 10F+2 0.00000 -0.00714 0.00831 0.00000 -0.00585
|
|
138 10F-2 -0.00160 0.00000 0.00000 -0.00330 0.00000
|
|
139 10F+3 0.00233 0.00000 0.00000 0.00425 0.00000
|
|
140 10F-3 0.00000 -0.00633 -0.00015 0.00000 -0.00336
|
|
141 4 H 1S 0.01615 0.01425 0.01767 -0.03061 0.01112
|
|
142 2S 0.07461 -0.03551 0.04715 -0.08166 -0.03964
|
|
143 3S 3.54384 -3.34534 -1.42670 2.47112 -2.09731
|
|
144 4S 1.81906 -1.66423 -1.49836 2.59523 -1.08365
|
|
145 5PX -0.01254 0.00787 -0.00092 0.00104 0.00218
|
|
146 5PY -0.00764 0.00454 0.00002 0.00092 0.00126
|
|
147 5PZ 0.00880 -0.00544 0.00215 -0.00373 0.00127
|
|
148 6PX 0.12531 -0.14102 -0.01844 0.01798 -0.08392
|
|
149 6PY 0.06697 -0.08142 0.00331 0.01844 -0.04845
|
|
150 6PZ -0.06701 0.05899 0.01083 -0.01875 0.04198
|
|
151 7PX 0.77204 -1.21487 -0.58149 0.90456 -0.78556
|
|
152 7PY 0.44282 -0.70141 -0.23311 0.58149 -0.45354
|
|
153 7PZ -0.42146 0.56876 0.42434 -0.73498 0.34872
|
|
154 8D 0 -0.00182 0.00104 0.00025 -0.00044 -0.00197
|
|
155 8D+1 -0.00071 -0.00243 -0.00171 0.00367 -0.00035
|
|
156 8D-1 -0.00262 -0.00140 -0.00169 0.00171 -0.00020
|
|
157 8D+2 0.00099 0.00094 0.00134 -0.00207 0.00106
|
|
158 8D-2 0.00016 0.00162 0.00207 -0.00372 0.00184
|
|
159 9D 0 -0.01272 0.03455 -0.00669 0.01158 0.03295
|
|
160 9D+1 -0.06375 0.08968 0.05182 -0.08280 0.05373
|
|
161 9D-1 -0.02689 0.05177 0.02297 -0.05182 0.03102
|
|
162 9D+2 0.02538 -0.05822 -0.04298 0.01279 -0.03632
|
|
163 9D-2 0.06528 -0.10084 -0.01279 0.05775 -0.06291
|
|
164 10F 0 0.00444 -0.00420 -0.00176 0.00304 -0.00434
|
|
165 10F+1 0.00045 -0.00019 -0.00208 0.00501 0.00015
|
|
166 10F-1 0.00051 -0.00011 -0.00260 0.00208 0.00008
|
|
167 10F+2 -0.00184 0.00357 0.00455 -0.00217 0.00292
|
|
168 10F-2 -0.00478 0.00618 0.00217 -0.00705 0.00506
|
|
169 10F+3 -0.00117 0.00000 -0.00368 -0.00213 0.00000
|
|
170 10F-3 0.00258 -0.00633 0.00008 -0.00013 -0.00336
|
|
171 5 H 1S -0.01615 0.01425 0.01767 0.03061 0.01112
|
|
172 2S -0.07461 -0.03551 0.04715 0.08166 -0.03964
|
|
173 3S -3.54384 -3.34534 -1.42670 -2.47112 -2.09731
|
|
174 4S -1.81906 -1.66423 -1.49836 -2.59523 -1.08365
|
|
175 5PX -0.01254 -0.00787 0.00092 0.00104 -0.00218
|
|
176 5PY 0.00764 0.00454 0.00002 -0.00092 0.00126
|
|
177 5PZ -0.00880 -0.00544 0.00215 0.00373 0.00127
|
|
178 6PX 0.12531 0.14102 0.01844 0.01798 0.08392
|
|
179 6PY -0.06697 -0.08142 0.00331 -0.01844 -0.04845
|
|
180 6PZ 0.06701 0.05899 0.01083 0.01875 0.04198
|
|
181 7PX 0.77204 1.21487 0.58149 0.90456 0.78556
|
|
182 7PY -0.44282 -0.70141 -0.23311 -0.58149 -0.45354
|
|
183 7PZ 0.42146 0.56876 0.42434 0.73498 0.34872
|
|
184 8D 0 0.00182 0.00104 0.00025 0.00044 -0.00197
|
|
185 8D+1 -0.00071 0.00243 0.00171 0.00367 0.00035
|
|
186 8D-1 0.00262 -0.00140 -0.00169 -0.00171 -0.00020
|
|
187 8D+2 -0.00099 0.00094 0.00134 0.00207 0.00106
|
|
188 8D-2 0.00016 -0.00162 -0.00207 -0.00372 -0.00184
|
|
189 9D 0 0.01272 0.03455 -0.00669 -0.01158 0.03295
|
|
190 9D+1 -0.06375 -0.08968 -0.05182 -0.08280 -0.05373
|
|
191 9D-1 0.02689 0.05177 0.02297 0.05182 0.03102
|
|
192 9D+2 -0.02538 -0.05822 -0.04298 -0.01279 -0.03632
|
|
193 9D-2 0.06528 0.10084 0.01279 0.05775 0.06291
|
|
194 10F 0 -0.00444 -0.00420 -0.00176 -0.00304 -0.00434
|
|
195 10F+1 0.00045 0.00019 0.00208 0.00501 -0.00015
|
|
196 10F-1 -0.00051 -0.00011 -0.00260 -0.00208 0.00008
|
|
197 10F+2 0.00184 0.00357 0.00455 0.00217 0.00292
|
|
198 10F-2 -0.00478 -0.00618 -0.00217 -0.00705 -0.00506
|
|
199 10F+3 -0.00117 0.00000 0.00368 -0.00213 0.00000
|
|
200 10F-3 -0.00258 -0.00633 0.00008 0.00013 -0.00336
|
|
201 6 H 1S 0.00000 0.01425 0.03535 0.00000 -0.01112
|
|
202 2S 0.00000 -0.03551 0.09429 0.00000 0.03964
|
|
203 3S 0.00000 -3.34534 -2.85340 0.00000 2.09731
|
|
204 4S 0.00000 -1.66423 -2.99671 0.00000 1.08365
|
|
205 5PX 0.00069 0.00000 0.00000 -0.00056 0.00000
|
|
206 5PY 0.00000 0.00909 -0.00157 0.00000 -0.00251
|
|
207 5PZ 0.00000 0.00544 -0.00431 0.00000 0.00127
|
|
208 6PX 0.00931 0.00000 0.00000 -0.01396 0.00000
|
|
209 6PY 0.00000 -0.16283 -0.02862 0.00000 0.09690
|
|
210 6PZ 0.00000 -0.05899 -0.02165 0.00000 0.04198
|
|
211 7PX 0.00505 0.00000 0.00000 -0.10261 0.00000
|
|
212 7PY 0.00000 -1.40282 -1.24029 0.00000 0.90708
|
|
213 7PZ 0.00000 -0.56876 -0.84868 0.00000 0.34872
|
|
214 8D 0 0.00000 0.00104 0.00050 0.00000 0.00197
|
|
215 8D+1 -0.00383 0.00000 0.00000 -0.00071 0.00000
|
|
216 8D-1 0.00000 0.00281 0.00466 0.00000 -0.00041
|
|
217 8D+2 0.00000 -0.00187 -0.00492 0.00000 0.00212
|
|
218 8D-2 0.00156 0.00000 0.00000 0.00015 0.00000
|
|
219 9D 0 0.00000 0.03455 -0.01337 0.00000 -0.03295
|
|
220 9D+1 0.01717 0.00000 0.00000 -0.00695 0.00000
|
|
221 9D-1 0.00000 -0.10355 -0.11272 0.00000 0.06204
|
|
222 9D+2 0.00000 0.11644 0.06514 0.00000 -0.07264
|
|
223 9D-2 -0.02132 0.00000 0.00000 -0.03560 0.00000
|
|
224 10F 0 0.00000 0.00420 0.00351 0.00000 -0.00434
|
|
225 10F+1 -0.00043 0.00000 0.00000 0.00140 0.00000
|
|
226 10F-1 0.00000 -0.00022 -0.00621 0.00000 -0.00017
|
|
227 10F+2 0.00000 0.00714 0.00831 0.00000 -0.00585
|
|
228 10F-2 -0.00160 0.00000 0.00000 -0.00330 0.00000
|
|
229 10F+3 0.00233 0.00000 0.00000 0.00425 0.00000
|
|
230 10F-3 0.00000 0.00633 -0.00015 0.00000 -0.00336
|
|
231 7 H 1S 0.01615 0.01425 -0.01767 -0.03061 -0.01112
|
|
232 2S 0.07461 -0.03551 -0.04715 -0.08166 0.03964
|
|
233 3S 3.54384 -3.34534 1.42670 2.47112 2.09731
|
|
234 4S 1.81906 -1.66423 1.49836 2.59523 1.08365
|
|
235 5PX -0.01254 0.00787 0.00092 0.00104 -0.00218
|
|
236 5PY 0.00764 -0.00454 0.00002 -0.00092 0.00126
|
|
237 5PZ -0.00880 0.00544 0.00215 0.00373 0.00127
|
|
238 6PX 0.12531 -0.14102 0.01844 0.01798 0.08392
|
|
239 6PY -0.06697 0.08142 0.00331 -0.01844 -0.04845
|
|
240 6PZ 0.06701 -0.05899 0.01083 0.01875 0.04198
|
|
241 7PX 0.77204 -1.21487 0.58149 0.90456 0.78556
|
|
242 7PY -0.44282 0.70141 -0.23311 -0.58149 -0.45354
|
|
243 7PZ 0.42146 -0.56876 0.42434 0.73498 0.34872
|
|
244 8D 0 -0.00182 0.00104 -0.00025 -0.00044 0.00197
|
|
245 8D+1 0.00071 0.00243 -0.00171 -0.00367 -0.00035
|
|
246 8D-1 -0.00262 -0.00140 0.00169 0.00171 0.00020
|
|
247 8D+2 0.00099 0.00094 -0.00134 -0.00207 -0.00106
|
|
248 8D-2 -0.00016 -0.00162 0.00207 0.00372 0.00184
|
|
249 9D 0 -0.01272 0.03455 0.00669 0.01158 -0.03295
|
|
250 9D+1 0.06375 -0.08968 0.05182 0.08280 0.05373
|
|
251 9D-1 -0.02689 0.05177 -0.02297 -0.05182 -0.03102
|
|
252 9D+2 0.02538 -0.05822 0.04298 0.01279 0.03632
|
|
253 9D-2 -0.06528 0.10084 -0.01279 -0.05775 -0.06291
|
|
254 10F 0 -0.00444 0.00420 -0.00176 -0.00304 -0.00434
|
|
255 10F+1 0.00045 -0.00019 0.00208 0.00501 -0.00015
|
|
256 10F-1 -0.00051 0.00011 -0.00260 -0.00208 0.00008
|
|
257 10F+2 0.00184 -0.00357 0.00455 0.00217 0.00292
|
|
258 10F-2 -0.00478 0.00618 -0.00217 -0.00705 -0.00506
|
|
259 10F+3 -0.00117 0.00000 0.00368 -0.00213 0.00000
|
|
260 10F-3 -0.00258 0.00633 0.00008 0.00013 -0.00336
|
|
261 8 H 1S -0.01615 0.01425 -0.01767 0.03061 -0.01112
|
|
262 2S -0.07461 -0.03551 -0.04715 0.08166 0.03964
|
|
263 3S -3.54384 -3.34534 1.42670 -2.47112 2.09731
|
|
264 4S -1.81906 -1.66423 1.49836 -2.59523 1.08365
|
|
265 5PX -0.01254 -0.00787 -0.00092 0.00104 0.00218
|
|
266 5PY -0.00764 -0.00454 0.00002 0.00092 0.00126
|
|
267 5PZ 0.00880 0.00544 0.00215 -0.00373 0.00127
|
|
268 6PX 0.12531 0.14102 -0.01844 0.01798 -0.08392
|
|
269 6PY 0.06697 0.08142 0.00331 0.01844 -0.04845
|
|
270 6PZ -0.06701 -0.05899 0.01083 -0.01875 0.04198
|
|
271 7PX 0.77204 1.21487 -0.58149 0.90456 -0.78556
|
|
272 7PY 0.44282 0.70141 -0.23311 0.58149 -0.45354
|
|
273 7PZ -0.42146 -0.56876 0.42434 -0.73498 0.34872
|
|
274 8D 0 0.00182 0.00104 -0.00025 0.00044 0.00197
|
|
275 8D+1 0.00071 -0.00243 0.00171 -0.00367 0.00035
|
|
276 8D-1 0.00262 -0.00140 0.00169 -0.00171 0.00020
|
|
277 8D+2 -0.00099 0.00094 -0.00134 0.00207 -0.00106
|
|
278 8D-2 -0.00016 0.00162 -0.00207 0.00372 -0.00184
|
|
279 9D 0 0.01272 0.03455 0.00669 -0.01158 -0.03295
|
|
280 9D+1 0.06375 0.08968 -0.05182 0.08280 -0.05373
|
|
281 9D-1 0.02689 0.05177 -0.02297 0.05182 -0.03102
|
|
282 9D+2 -0.02538 -0.05822 0.04298 -0.01279 0.03632
|
|
283 9D-2 -0.06528 -0.10084 0.01279 -0.05775 0.06291
|
|
284 10F 0 0.00444 0.00420 -0.00176 0.00304 -0.00434
|
|
285 10F+1 0.00045 0.00019 -0.00208 0.00501 0.00015
|
|
286 10F-1 0.00051 0.00011 -0.00260 0.00208 0.00008
|
|
287 10F+2 -0.00184 -0.00357 0.00455 -0.00217 0.00292
|
|
288 10F-2 -0.00478 -0.00618 0.00217 -0.00705 0.00506
|
|
289 10F+3 -0.00117 0.00000 -0.00368 -0.00213 0.00000
|
|
290 10F-3 0.00258 0.00633 0.00008 -0.00013 -0.00336
|
|
26 27 28 29 30
|
|
(A2U)--V (EG)--V (EG)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 0.55061 0.55671 0.55671 0.59083 0.59083
|
|
1 1 C 1S -0.00275 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.01424 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.09226 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.60713 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.86688 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.07835 -0.03350 0.00000
|
|
7 6PY 0.00000 -0.07835 0.00000 0.00000 -0.03350
|
|
8 6PZ -0.10075 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.17244 0.00825 0.00000
|
|
10 7PY 0.00000 -0.17244 0.00000 0.00000 0.00825
|
|
11 7PZ -0.32008 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 1.79720 -0.10390 0.00000
|
|
13 8PY 0.00000 1.79720 0.00000 0.00000 -0.10390
|
|
14 8PZ 2.32415 0.00000 0.00000 0.00000 0.00000
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269 6PY -0.03037 -0.03525 -0.00433 -0.04660 0.01862
|
|
270 6PZ 0.02451 0.01105 0.01914 -0.00689 -0.00398
|
|
271 7PX -0.76240 -0.71022 -0.92606 0.14044 0.51912
|
|
272 7PY -0.44017 -0.10596 -0.71022 0.51912 -0.45899
|
|
273 7PZ 0.09228 0.21402 0.37070 0.39480 0.22794
|
|
274 8D 0 0.00343 0.00043 0.00074 -0.00463 -0.00267
|
|
275 8D+1 0.00091 0.00033 0.00402 -0.00226 -0.00128
|
|
276 8D-1 0.00052 0.00363 0.00033 -0.00128 -0.00079
|
|
277 8D+2 -0.00025 -0.00166 -0.00176 -0.00094 0.00629
|
|
278 8D-2 -0.00044 -0.00176 -0.00369 0.00520 -0.00094
|
|
279 9D 0 -0.05789 -0.01737 -0.03009 0.06158 0.03555
|
|
280 9D+1 -0.01221 -0.02066 -0.04601 -0.01767 -0.00939
|
|
281 9D-1 -0.00705 -0.02216 -0.02066 -0.00939 -0.00683
|
|
282 9D+2 0.03068 0.03981 0.02673 0.01438 -0.07707
|
|
283 9D-2 0.05314 0.02673 0.07067 -0.06047 0.01438
|
|
284 10F 0 -0.00047 -0.00014 -0.00023 -0.00141 -0.00082
|
|
285 10F+1 0.00448 0.00118 0.00215 -0.00918 -0.00773
|
|
286 10F-1 0.00258 0.00079 0.00118 -0.00773 -0.00025
|
|
287 10F+2 -0.00059 0.00245 -0.00065 0.00092 -0.00039
|
|
288 10F-2 -0.00102 -0.00065 0.00170 0.00067 0.00092
|
|
289 10F+3 0.00000 -0.00274 0.00158 -0.00496 0.00859
|
|
290 10F-3 -0.00392 -0.00151 -0.00261 0.00675 0.00390
|
|
31 32 33 34 35
|
|
(A2U)--V (A1G)--V (A1U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.65612 0.68620 0.78666 0.78698 0.78698
|
|
1 1 C 1S -0.02663 -0.01033 0.00000 0.00000 0.00000
|
|
2 2S 0.04175 0.01205 0.00000 0.00000 0.00000
|
|
3 3S -0.40734 -0.30546 0.00000 0.00000 0.00000
|
|
4 4S 1.79840 0.99318 0.00000 0.00000 0.00000
|
|
5 5S 11.08977 4.19814 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.03911 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.03911
|
|
8 6PZ -0.01258 0.03847 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.08141 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.08141
|
|
11 7PZ 0.00531 0.09143 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 1.31257 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.31257
|
|
14 8PZ 0.67983 1.19837 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 1.99499 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -1.99499
|
|
17 9PZ -2.50645 0.40809 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00867 0.00871 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.01679 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01679
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00036
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00036 0.00000
|
|
23 11D 0 -0.11555 -0.11443 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.12842 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.12842
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.10222
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.10222 0.00000
|
|
28 12D 0 -0.75064 -0.05365 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 1.04602 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -1.04602
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.74979
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.74979 0.00000
|
|
33 13F 0 -0.01056 0.00865 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00458 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00458
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00272
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00272 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.00084 0.00000 0.00000
|
|
39 13F-3 -0.00168 -0.00390 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.13348 -0.18802 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.14295 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.14295
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.18433
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.18433 0.00000
|
|
45 14F+3 0.00000 0.00000 0.28887 0.00000 0.00000
|
|
46 14F-3 -0.29444 -0.19089 0.00000 0.00000 0.00000
|
|
47 15G 0 0.01238 -0.00265 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.01807 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.01807
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.02495
|
|
51 15G-2 0.00000 0.00000 0.00000 -0.02495 0.00000
|
|
52 15G+3 0.00000 0.00000 0.04286 0.00000 0.00000
|
|
53 15G-3 -0.03340 -0.03281 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00255
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00255 0.00000
|
|
56 2 C 1S 0.02663 -0.01033 0.00000 0.00000 0.00000
|
|
57 2S -0.04175 0.01205 0.00000 0.00000 0.00000
|
|
58 3S 0.40734 -0.30546 0.00000 0.00000 0.00000
|
|
59 4S -1.79840 0.99318 0.00000 0.00000 0.00000
|
|
60 5S -11.08977 4.19814 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 -0.03911 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.03911
|
|
63 6PZ -0.01258 -0.03847 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 -0.08141 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.08141
|
|
66 7PZ 0.00531 -0.09143 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 -1.31257 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 1.31257
|
|
69 8PZ 0.67983 -1.19837 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 -1.99499 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 1.99499
|
|
72 9PZ -2.50645 -0.40809 0.00000 0.00000 0.00000
|
|
73 10D 0 -0.00867 0.00871 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 -0.01679 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.01679
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00036
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00036 0.00000
|
|
78 11D 0 0.11555 -0.11443 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.12842 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 -0.12842
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.10222
|
|
82 11D-2 0.00000 0.00000 0.00000 -0.10222 0.00000
|
|
83 12D 0 0.75064 -0.05365 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 1.04602 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 -1.04602
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.74979
|
|
87 12D-2 0.00000 0.00000 0.00000 -0.74979 0.00000
|
|
88 13F 0 -0.01056 -0.00865 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00458 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00458
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00272
|
|
92 13F-2 0.00000 0.00000 0.00000 -0.00272 0.00000
|
|
93 13F+3 0.00000 0.00000 -0.00084 0.00000 0.00000
|
|
94 13F-3 -0.00168 0.00390 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.13348 0.18802 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 -0.14295 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.14295
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 -0.18433
|
|
99 14F-2 0.00000 0.00000 0.00000 0.18433 0.00000
|
|
100 14F+3 0.00000 0.00000 0.28887 0.00000 0.00000
|
|
101 14F-3 -0.29444 0.19089 0.00000 0.00000 0.00000
|
|
102 15G 0 -0.01238 -0.00265 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 -0.01807 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.01807
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.02495
|
|
106 15G-2 0.00000 0.00000 0.00000 -0.02495 0.00000
|
|
107 15G+3 0.00000 0.00000 -0.04286 0.00000 0.00000
|
|
108 15G-3 0.03340 -0.03281 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00255
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00255 0.00000
|
|
111 3 H 1S -0.01722 -0.02068 0.00000 0.00000 0.00834
|
|
112 2S -0.10469 -0.12807 0.00000 0.00000 0.05911
|
|
113 3S -2.82064 -1.95788 0.00000 0.00000 2.90935
|
|
114 4S -0.02328 -0.38060 0.00000 0.00000 0.30559
|
|
115 5PX 0.00000 0.00000 0.02127 -0.00780 0.00000
|
|
116 5PY -0.02142 -0.01884 0.00000 0.00000 0.01488
|
|
117 5PZ -0.00771 -0.00816 0.00000 0.00000 0.02722
|
|
118 6PX 0.00000 0.00000 -0.05010 0.04793 0.00000
|
|
119 6PY 0.18571 0.16147 0.00000 0.00000 -0.14779
|
|
120 6PZ 0.07802 0.06946 0.00000 0.00000 -0.09595
|
|
121 7PX 0.00000 0.00000 0.81752 -0.14866 0.00000
|
|
122 7PY 0.27871 0.18903 0.00000 0.00000 -0.69261
|
|
123 7PZ 0.39798 -0.04551 0.00000 0.00000 0.70281
|
|
124 8D 0 0.00151 0.00163 0.00000 0.00000 -0.00180
|
|
125 8D+1 0.00000 0.00000 0.00643 0.00400 0.00000
|
|
126 8D-1 -0.00191 -0.00645 0.00000 0.00000 0.00636
|
|
127 8D+2 0.00794 0.00479 0.00000 0.00000 -0.00191
|
|
128 8D-2 0.00000 0.00000 0.00354 -0.00255 0.00000
|
|
129 9D 0 -0.00671 0.01810 0.00000 0.00000 -0.06918
|
|
130 9D+1 0.00000 0.00000 -0.07994 -0.02869 0.00000
|
|
131 9D-1 -0.06089 -0.00449 0.00000 0.00000 -0.05895
|
|
132 9D+2 0.02410 0.03142 0.00000 0.00000 -0.08393
|
|
133 9D-2 0.00000 0.00000 -0.11040 -0.00351 0.00000
|
|
134 10F 0 -0.00021 0.00189 0.00000 0.00000 -0.00324
|
|
135 10F+1 0.00000 0.00000 0.00081 -0.00389 0.00000
|
|
136 10F-1 0.00490 -0.00301 0.00000 0.00000 0.01589
|
|
137 10F+2 -0.00532 -0.00151 0.00000 0.00000 -0.00809
|
|
138 10F-2 0.00000 0.00000 0.01187 0.00280 0.00000
|
|
139 10F+3 0.00000 0.00000 -0.01913 -0.00089 0.00000
|
|
140 10F-3 -0.00266 -0.00007 0.00000 0.00000 0.00860
|
|
141 4 H 1S -0.01722 -0.02068 0.00000 0.00722 -0.00417
|
|
142 2S -0.10469 -0.12807 0.00000 0.05119 -0.02956
|
|
143 3S -2.82064 -1.95788 0.00000 2.51957 -1.45467
|
|
144 4S -0.02328 -0.38060 0.00000 0.26465 -0.15279
|
|
145 5PX 0.01855 0.01631 -0.01063 -0.01311 0.00307
|
|
146 5PY 0.01071 0.00942 0.01842 -0.00307 0.00957
|
|
147 5PZ -0.00771 -0.00816 0.00000 0.02358 -0.01361
|
|
148 6PX -0.16083 -0.13983 0.02505 0.12283 -0.04324
|
|
149 6PY -0.09286 -0.08073 -0.04339 0.04324 -0.07289
|
|
150 6PZ 0.07802 0.06946 0.00000 -0.08310 0.04798
|
|
151 7PX -0.24137 -0.16370 -0.40876 0.48229 -0.36428
|
|
152 7PY -0.13936 -0.09451 0.70800 0.36428 -0.06166
|
|
153 7PZ 0.39798 -0.04551 0.00000 0.60865 -0.35140
|
|
154 8D 0 0.00151 0.00163 0.00000 -0.00155 0.00090
|
|
155 8D+1 0.00165 0.00559 -0.00322 -0.00377 0.00449
|
|
156 8D-1 0.00095 0.00323 0.00557 -0.00449 -0.00141
|
|
157 8D+2 -0.00397 -0.00239 0.00306 0.00193 0.00143
|
|
158 8D-2 -0.00688 -0.00415 -0.00177 0.00079 -0.00193
|
|
159 9D 0 -0.00671 0.01810 0.00000 -0.05991 0.03459
|
|
160 9D+1 0.05273 0.00389 0.03997 0.03704 -0.03795
|
|
161 9D-1 0.03044 0.00224 -0.06923 0.03795 0.00678
|
|
162 9D+2 -0.01205 -0.01571 -0.09561 0.03786 -0.01835
|
|
163 9D-2 -0.02087 -0.02721 0.05520 0.06207 -0.03786
|
|
164 10F 0 -0.00021 0.00189 0.00000 -0.00281 0.00162
|
|
165 10F+1 -0.00424 0.00260 -0.00041 -0.01289 0.00520
|
|
166 10F-1 -0.00245 0.00150 0.00070 -0.00520 0.00689
|
|
167 10F+2 0.00266 0.00075 0.01028 0.00229 -0.00412
|
|
168 10F-2 0.00461 0.00130 -0.00594 0.00677 -0.00229
|
|
169 10F+3 0.00000 0.00000 -0.01913 0.00044 0.00077
|
|
170 10F-3 -0.00266 -0.00007 0.00000 0.00745 -0.00430
|
|
171 5 H 1S -0.01722 -0.02068 0.00000 -0.00722 -0.00417
|
|
172 2S -0.10469 -0.12807 0.00000 -0.05119 -0.02956
|
|
173 3S -2.82064 -1.95788 0.00000 -2.51957 -1.45467
|
|
174 4S -0.02328 -0.38060 0.00000 -0.26465 -0.15279
|
|
175 5PX -0.01855 -0.01631 -0.01063 -0.01311 -0.00307
|
|
176 5PY 0.01071 0.00942 -0.01842 0.00307 0.00957
|
|
177 5PZ -0.00771 -0.00816 0.00000 -0.02358 -0.01361
|
|
178 6PX 0.16083 0.13983 0.02505 0.12283 0.04324
|
|
179 6PY -0.09286 -0.08073 0.04339 -0.04324 -0.07289
|
|
180 6PZ 0.07802 0.06946 0.00000 0.08310 0.04798
|
|
181 7PX 0.24137 0.16370 -0.40876 0.48229 0.36428
|
|
182 7PY -0.13936 -0.09451 -0.70800 -0.36428 -0.06166
|
|
183 7PZ 0.39798 -0.04551 0.00000 -0.60865 -0.35140
|
|
184 8D 0 0.00151 0.00163 0.00000 0.00155 0.00090
|
|
185 8D+1 -0.00165 -0.00559 -0.00322 -0.00377 -0.00449
|
|
186 8D-1 0.00095 0.00323 -0.00557 0.00449 -0.00141
|
|
187 8D+2 -0.00397 -0.00239 -0.00306 -0.00193 0.00143
|
|
188 8D-2 0.00688 0.00415 -0.00177 0.00079 0.00193
|
|
189 9D 0 -0.00671 0.01810 0.00000 0.05991 0.03459
|
|
190 9D+1 -0.05273 -0.00389 0.03997 0.03704 0.03795
|
|
191 9D-1 0.03044 0.00224 0.06923 -0.03795 0.00678
|
|
192 9D+2 -0.01205 -0.01571 0.09561 -0.03786 -0.01835
|
|
193 9D-2 0.02087 0.02721 0.05520 0.06207 0.03786
|
|
194 10F 0 -0.00021 0.00189 0.00000 0.00281 0.00162
|
|
195 10F+1 0.00424 -0.00260 -0.00041 -0.01289 -0.00520
|
|
196 10F-1 -0.00245 0.00150 -0.00070 0.00520 0.00689
|
|
197 10F+2 0.00266 0.00075 -0.01028 -0.00229 -0.00412
|
|
198 10F-2 -0.00461 -0.00130 -0.00594 0.00677 0.00229
|
|
199 10F+3 0.00000 0.00000 -0.01913 0.00044 -0.00077
|
|
200 10F-3 -0.00266 -0.00007 0.00000 -0.00745 -0.00430
|
|
201 6 H 1S 0.01722 -0.02068 0.00000 0.00000 0.00834
|
|
202 2S 0.10469 -0.12807 0.00000 0.00000 0.05911
|
|
203 3S 2.82064 -1.95788 0.00000 0.00000 2.90935
|
|
204 4S 0.02328 -0.38060 0.00000 0.00000 0.30559
|
|
205 5PX 0.00000 0.00000 0.02127 0.00780 0.00000
|
|
206 5PY -0.02142 0.01884 0.00000 0.00000 -0.01488
|
|
207 5PZ -0.00771 0.00816 0.00000 0.00000 -0.02722
|
|
208 6PX 0.00000 0.00000 -0.05010 -0.04793 0.00000
|
|
209 6PY 0.18571 -0.16147 0.00000 0.00000 0.14779
|
|
210 6PZ 0.07802 -0.06946 0.00000 0.00000 0.09595
|
|
211 7PX 0.00000 0.00000 0.81752 0.14866 0.00000
|
|
212 7PY 0.27871 -0.18903 0.00000 0.00000 0.69261
|
|
213 7PZ 0.39798 0.04551 0.00000 0.00000 -0.70281
|
|
214 8D 0 -0.00151 0.00163 0.00000 0.00000 -0.00180
|
|
215 8D+1 0.00000 0.00000 -0.00643 0.00400 0.00000
|
|
216 8D-1 0.00191 -0.00645 0.00000 0.00000 0.00636
|
|
217 8D+2 -0.00794 0.00479 0.00000 0.00000 -0.00191
|
|
218 8D-2 0.00000 0.00000 -0.00354 -0.00255 0.00000
|
|
219 9D 0 0.00671 0.01810 0.00000 0.00000 -0.06918
|
|
220 9D+1 0.00000 0.00000 0.07994 -0.02869 0.00000
|
|
221 9D-1 0.06089 -0.00449 0.00000 0.00000 -0.05895
|
|
222 9D+2 -0.02410 0.03142 0.00000 0.00000 -0.08393
|
|
223 9D-2 0.00000 0.00000 0.11040 -0.00351 0.00000
|
|
224 10F 0 -0.00021 -0.00189 0.00000 0.00000 0.00324
|
|
225 10F+1 0.00000 0.00000 0.00081 0.00389 0.00000
|
|
226 10F-1 0.00490 0.00301 0.00000 0.00000 -0.01589
|
|
227 10F+2 -0.00532 0.00151 0.00000 0.00000 0.00809
|
|
228 10F-2 0.00000 0.00000 0.01187 -0.00280 0.00000
|
|
229 10F+3 0.00000 0.00000 -0.01913 0.00089 0.00000
|
|
230 10F-3 -0.00266 0.00007 0.00000 0.00000 -0.00860
|
|
231 7 H 1S 0.01722 -0.02068 0.00000 -0.00722 -0.00417
|
|
232 2S 0.10469 -0.12807 0.00000 -0.05119 -0.02956
|
|
233 3S 2.82064 -1.95788 0.00000 -2.51957 -1.45467
|
|
234 4S 0.02328 -0.38060 0.00000 -0.26465 -0.15279
|
|
235 5PX -0.01855 0.01631 -0.01063 0.01311 0.00307
|
|
236 5PY 0.01071 -0.00942 -0.01842 -0.00307 -0.00957
|
|
237 5PZ -0.00771 0.00816 0.00000 0.02358 0.01361
|
|
238 6PX 0.16083 -0.13983 0.02505 -0.12283 -0.04324
|
|
239 6PY -0.09286 0.08073 0.04339 0.04324 0.07289
|
|
240 6PZ 0.07802 -0.06946 0.00000 -0.08310 -0.04798
|
|
241 7PX 0.24137 -0.16370 -0.40876 -0.48229 -0.36428
|
|
242 7PY -0.13936 0.09451 -0.70800 0.36428 0.06166
|
|
243 7PZ 0.39798 0.04551 0.00000 0.60865 0.35140
|
|
244 8D 0 -0.00151 0.00163 0.00000 0.00155 0.00090
|
|
245 8D+1 0.00165 -0.00559 0.00322 -0.00377 -0.00449
|
|
246 8D-1 -0.00095 0.00323 0.00557 0.00449 -0.00141
|
|
247 8D+2 0.00397 -0.00239 0.00306 -0.00193 0.00143
|
|
248 8D-2 -0.00688 0.00415 0.00177 0.00079 0.00193
|
|
249 9D 0 0.00671 0.01810 0.00000 0.05991 0.03459
|
|
250 9D+1 0.05273 -0.00389 -0.03997 0.03704 0.03795
|
|
251 9D-1 -0.03044 0.00224 -0.06923 -0.03795 0.00678
|
|
252 9D+2 0.01205 -0.01571 -0.09561 -0.03786 -0.01835
|
|
253 9D-2 -0.02087 0.02721 -0.05520 0.06207 0.03786
|
|
254 10F 0 -0.00021 -0.00189 0.00000 -0.00281 -0.00162
|
|
255 10F+1 0.00424 0.00260 -0.00041 0.01289 0.00520
|
|
256 10F-1 -0.00245 -0.00150 -0.00070 -0.00520 -0.00689
|
|
257 10F+2 0.00266 -0.00075 -0.01028 0.00229 0.00412
|
|
258 10F-2 -0.00461 0.00130 -0.00594 -0.00677 -0.00229
|
|
259 10F+3 0.00000 0.00000 -0.01913 -0.00044 0.00077
|
|
260 10F-3 -0.00266 0.00007 0.00000 0.00745 0.00430
|
|
261 8 H 1S 0.01722 -0.02068 0.00000 0.00722 -0.00417
|
|
262 2S 0.10469 -0.12807 0.00000 0.05119 -0.02956
|
|
263 3S 2.82064 -1.95788 0.00000 2.51957 -1.45467
|
|
264 4S 0.02328 -0.38060 0.00000 0.26465 -0.15279
|
|
265 5PX 0.01855 -0.01631 -0.01063 0.01311 -0.00307
|
|
266 5PY 0.01071 -0.00942 0.01842 0.00307 -0.00957
|
|
267 5PZ -0.00771 0.00816 0.00000 -0.02358 0.01361
|
|
268 6PX -0.16083 0.13983 0.02505 -0.12283 0.04324
|
|
269 6PY -0.09286 0.08073 -0.04339 -0.04324 0.07289
|
|
270 6PZ 0.07802 -0.06946 0.00000 0.08310 -0.04798
|
|
271 7PX -0.24137 0.16370 -0.40876 -0.48229 0.36428
|
|
272 7PY -0.13936 0.09451 0.70800 -0.36428 0.06166
|
|
273 7PZ 0.39798 0.04551 0.00000 -0.60865 0.35140
|
|
274 8D 0 -0.00151 0.00163 0.00000 -0.00155 0.00090
|
|
275 8D+1 -0.00165 0.00559 0.00322 -0.00377 0.00449
|
|
276 8D-1 -0.00095 0.00323 -0.00557 -0.00449 -0.00141
|
|
277 8D+2 0.00397 -0.00239 -0.00306 0.00193 0.00143
|
|
278 8D-2 0.00688 -0.00415 0.00177 0.00079 -0.00193
|
|
279 9D 0 0.00671 0.01810 0.00000 -0.05991 0.03459
|
|
280 9D+1 -0.05273 0.00389 -0.03997 0.03704 -0.03795
|
|
281 9D-1 -0.03044 0.00224 0.06923 0.03795 0.00678
|
|
282 9D+2 0.01205 -0.01571 0.09561 0.03786 -0.01835
|
|
283 9D-2 0.02087 -0.02721 -0.05520 0.06207 -0.03786
|
|
284 10F 0 -0.00021 -0.00189 0.00000 0.00281 -0.00162
|
|
285 10F+1 -0.00424 -0.00260 -0.00041 0.01289 -0.00520
|
|
286 10F-1 -0.00245 -0.00150 0.00070 0.00520 -0.00689
|
|
287 10F+2 0.00266 -0.00075 0.01028 -0.00229 0.00412
|
|
288 10F-2 0.00461 -0.00130 -0.00594 -0.00677 0.00229
|
|
289 10F+3 0.00000 0.00000 -0.01913 -0.00044 -0.00077
|
|
290 10F-3 -0.00266 0.00007 0.00000 -0.00745 0.00430
|
|
36 37 38 39 40
|
|
(A1G)--V (EG)--V (EG)--V (A2G)--V (EU)--V
|
|
Eigenvalues -- 0.86703 0.87751 0.87751 0.88063 0.91079
|
|
1 1 C 1S -0.00631 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00906 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.28933 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.61869 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -1.08504 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.04481 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.04481 0.00000 -0.06743
|
|
8 6PZ 0.05794 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.02703 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.02703 0.00000 -0.00421
|
|
11 7PZ -0.04004 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 1.52957 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -1.52957 0.00000 -5.21787
|
|
14 8PZ -0.43409 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 1.46527 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -1.46527 0.00000 -2.83221
|
|
17 9PZ 1.83414 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.02835 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.00666 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00666 0.00000 0.01487
|
|
21 10D+2 0.00000 0.00000 -0.00944 0.00000 -0.00826
|
|
22 10D-2 0.00000 0.00944 0.00000 0.00000 0.00000
|
|
23 11D 0 0.13833 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.06623 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.06623 0.00000 -0.23618
|
|
26 11D+2 0.00000 0.00000 0.14777 0.00000 0.28612
|
|
27 11D-2 0.00000 -0.14777 0.00000 0.00000 0.00000
|
|
28 12D 0 -1.57413 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.67094 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.67094 0.00000 -1.87577
|
|
31 12D+2 0.00000 0.00000 1.27375 0.00000 2.92652
|
|
32 12D-2 0.00000 -1.27375 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.02982 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00929 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00929 0.00000 -0.00295
|
|
36 13F+2 0.00000 0.00000 -0.00800 0.00000 0.01052
|
|
37 13F-2 0.00000 0.00800 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.00938 0.00000
|
|
39 13F-3 0.01099 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.14615 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.27619 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.27619 0.00000 0.15225
|
|
43 14F+2 0.00000 0.00000 0.14579 0.00000 0.22321
|
|
44 14F-2 0.00000 -0.14579 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.49216 0.00000
|
|
46 14F-3 -0.14630 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.01525 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.01025 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.01025 0.00000 0.03753
|
|
50 15G+2 0.00000 0.00000 -0.01289 0.00000 -0.01704
|
|
51 15G-2 0.00000 0.01289 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.05724 0.00000
|
|
53 15G-3 -0.01416 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.02956 0.00000 -0.04267
|
|
55 15G-4 0.00000 -0.02956 0.00000 0.00000 0.00000
|
|
56 2 C 1S -0.00631 0.00000 0.00000 0.00000 0.00000
|
|
57 2S -0.00906 0.00000 0.00000 0.00000 0.00000
|
|
58 3S -0.28933 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 1.61869 0.00000 0.00000 0.00000 0.00000
|
|
60 5S -1.08504 0.00000 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 -0.04481 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.04481 0.00000 -0.06743
|
|
63 6PZ -0.05794 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.02703 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 -0.02703 0.00000 -0.00421
|
|
66 7PZ 0.04004 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 -1.52957 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 1.52957 0.00000 -5.21787
|
|
69 8PZ 0.43409 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 -1.46527 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 1.46527 0.00000 -2.83221
|
|
72 9PZ -1.83414 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 -0.02835 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 -0.00666 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00666 0.00000 -0.01487
|
|
76 10D+2 0.00000 0.00000 -0.00944 0.00000 0.00826
|
|
77 10D-2 0.00000 0.00944 0.00000 0.00000 0.00000
|
|
78 11D 0 0.13833 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.06623 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 -0.06623 0.00000 0.23618
|
|
81 11D+2 0.00000 0.00000 0.14777 0.00000 -0.28612
|
|
82 11D-2 0.00000 -0.14777 0.00000 0.00000 0.00000
|
|
83 12D 0 -1.57413 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.67094 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 -0.67094 0.00000 1.87577
|
|
86 12D+2 0.00000 0.00000 1.27375 0.00000 -2.92652
|
|
87 12D-2 0.00000 -1.27375 0.00000 0.00000 0.00000
|
|
88 13F 0 0.02982 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 -0.00929 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00929 0.00000 -0.00295
|
|
91 13F+2 0.00000 0.00000 0.00800 0.00000 0.01052
|
|
92 13F-2 0.00000 -0.00800 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00938 0.00000
|
|
94 13F-3 -0.01099 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.14615 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.27619 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 -0.27619 0.00000 0.15225
|
|
98 14F+2 0.00000 0.00000 -0.14579 0.00000 0.22321
|
|
99 14F-2 0.00000 0.14579 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 -0.49216 0.00000
|
|
101 14F-3 0.14630 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 -0.01525 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 -0.01025 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.01025 0.00000 -0.03753
|
|
105 15G+2 0.00000 0.00000 -0.01289 0.00000 0.01704
|
|
106 15G-2 0.00000 0.01289 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.05724 0.00000
|
|
108 15G-3 -0.01416 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 -0.02956 0.00000 0.04267
|
|
110 15G-4 0.00000 -0.02956 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.01639 0.00000 -0.01310 0.00000 -0.03171
|
|
112 2S -0.07794 0.00000 0.16718 0.00000 0.10787
|
|
113 3S 0.02670 0.00000 2.58452 0.00000 7.47505
|
|
114 4S 0.13826 0.00000 0.01692 0.00000 1.25210
|
|
115 5PX 0.00000 -0.01559 0.00000 0.00997 0.00000
|
|
116 5PY 0.00062 0.00000 0.03038 0.00000 0.04238
|
|
117 5PZ -0.02549 0.00000 -0.00591 0.00000 0.02070
|
|
118 6PX 0.00000 0.05903 0.00000 0.02577 0.00000
|
|
119 6PY 0.02419 0.00000 -0.23732 0.00000 -0.37592
|
|
120 6PZ 0.12583 0.00000 -0.04213 0.00000 -0.18247
|
|
121 7PX 0.00000 -0.16433 0.00000 0.91466 0.00000
|
|
122 7PY -0.24125 0.00000 0.29632 0.00000 -1.58414
|
|
123 7PZ -0.40083 0.00000 -0.68700 0.00000 -0.73048
|
|
124 8D 0 -0.00238 0.00000 -0.00737 0.00000 -0.00353
|
|
125 8D+1 0.00000 0.00216 0.00000 0.00454 0.00000
|
|
126 8D-1 -0.00013 0.00000 0.00317 0.00000 0.00825
|
|
127 8D+2 0.00821 0.00000 -0.01339 0.00000 -0.00752
|
|
128 8D-2 0.00000 0.00209 0.00000 0.00226 0.00000
|
|
129 9D 0 -0.00621 0.00000 0.05813 0.00000 -0.02557
|
|
130 9D+1 0.00000 0.01610 0.00000 -0.10191 0.00000
|
|
131 9D-1 0.01598 0.00000 0.07733 0.00000 0.10817
|
|
132 9D+2 -0.04020 0.00000 0.05977 0.00000 -0.09680
|
|
133 9D-2 0.00000 -0.02145 0.00000 -0.15510 0.00000
|
|
134 10F 0 0.00680 0.00000 0.00310 0.00000 0.00701
|
|
135 10F+1 0.00000 -0.00007 0.00000 0.00296 0.00000
|
|
136 10F-1 -0.00175 0.00000 -0.01569 0.00000 -0.00360
|
|
137 10F+2 0.00904 0.00000 0.00080 0.00000 0.00351
|
|
138 10F-2 0.00000 -0.01000 0.00000 0.01888 0.00000
|
|
139 10F+3 0.00000 -0.00189 0.00000 -0.02318 0.00000
|
|
140 10F-3 -0.00400 0.00000 -0.01043 0.00000 -0.00148
|
|
141 4 H 1S 0.01639 -0.01134 0.00655 0.00000 0.01586
|
|
142 2S -0.07794 0.14478 -0.08359 0.00000 -0.05394
|
|
143 3S 0.02670 2.23826 -1.29226 0.00000 -3.73752
|
|
144 4S 0.13826 0.01465 -0.00846 0.00000 -0.62605
|
|
145 5PX -0.00054 -0.02668 0.00640 -0.00499 0.01238
|
|
146 5PY -0.00031 -0.00640 0.01929 0.00864 0.02093
|
|
147 5PZ -0.02549 -0.00512 0.00296 0.00000 -0.01035
|
|
148 6PX -0.02095 0.19275 -0.07720 -0.01288 -0.14424
|
|
149 6PY -0.01210 0.07720 -0.10361 0.02231 -0.12609
|
|
150 6PZ 0.12583 -0.03648 0.02106 0.00000 0.09124
|
|
151 7PX 0.20893 -0.26332 0.05715 -0.45733 -0.80693
|
|
152 7PY 0.12063 -0.05715 0.19733 0.79212 -0.18648
|
|
153 7PZ -0.40083 -0.59496 0.34350 0.00000 0.36524
|
|
154 8D 0 -0.00238 -0.00639 0.00369 0.00000 0.00176
|
|
155 8D+1 0.00011 -0.00183 0.00231 -0.00227 0.00681
|
|
156 8D-1 0.00007 -0.00231 -0.00083 0.00393 -0.00354
|
|
157 8D+2 -0.00411 0.00489 -0.00491 0.00196 0.00001
|
|
158 8D-2 -0.00711 0.01056 -0.00489 -0.00113 -0.00435
|
|
159 9D 0 -0.00621 0.05034 -0.02906 0.00000 0.01279
|
|
160 9D+1 -0.01384 -0.05397 0.04045 0.05095 0.03746
|
|
161 9D-1 -0.00799 -0.04045 0.00726 -0.08825 0.04328
|
|
162 9D+2 0.02010 -0.01659 0.03103 -0.13432 -0.05642
|
|
163 9D-2 0.03482 -0.05019 0.01659 0.07755 -0.02332
|
|
164 10F 0 0.00680 0.00268 -0.00155 0.00000 -0.00351
|
|
165 10F+1 0.00152 0.01175 -0.00683 -0.00148 -0.00183
|
|
166 10F-1 0.00088 0.00683 -0.00387 0.00257 -0.00044
|
|
167 10F+2 -0.00452 0.00398 0.00770 0.01635 0.00672
|
|
168 10F-2 -0.00783 -0.00310 -0.00398 -0.00944 -0.00185
|
|
169 10F+3 0.00000 0.00094 0.00163 -0.02318 -0.00667
|
|
170 10F-3 -0.00400 -0.00903 0.00521 0.00000 0.00074
|
|
171 5 H 1S 0.01639 0.01134 0.00655 0.00000 0.01586
|
|
172 2S -0.07794 -0.14478 -0.08359 0.00000 -0.05394
|
|
173 3S 0.02670 -2.23826 -1.29226 0.00000 -3.73752
|
|
174 4S 0.13826 -0.01465 -0.00846 0.00000 -0.62605
|
|
175 5PX 0.00054 -0.02668 -0.00640 -0.00499 -0.01238
|
|
176 5PY -0.00031 0.00640 0.01929 -0.00864 0.02093
|
|
177 5PZ -0.02549 0.00512 0.00296 0.00000 -0.01035
|
|
178 6PX 0.02095 0.19275 0.07720 -0.01288 0.14424
|
|
179 6PY -0.01210 -0.07720 -0.10361 -0.02231 -0.12609
|
|
180 6PZ 0.12583 0.03648 0.02106 0.00000 0.09124
|
|
181 7PX -0.20893 -0.26332 -0.05715 -0.45733 0.80693
|
|
182 7PY 0.12063 0.05715 0.19733 -0.79212 -0.18648
|
|
183 7PZ -0.40083 0.59496 0.34350 0.00000 0.36524
|
|
184 8D 0 -0.00238 0.00639 0.00369 0.00000 0.00176
|
|
185 8D+1 -0.00011 -0.00183 -0.00231 -0.00227 -0.00681
|
|
186 8D-1 0.00007 0.00231 -0.00083 -0.00393 -0.00354
|
|
187 8D+2 -0.00411 -0.00489 -0.00491 -0.00196 0.00001
|
|
188 8D-2 0.00711 0.01056 0.00489 -0.00113 0.00435
|
|
189 9D 0 -0.00621 -0.05034 -0.02906 0.00000 0.01279
|
|
190 9D+1 0.01384 -0.05397 -0.04045 0.05095 -0.03746
|
|
191 9D-1 -0.00799 0.04045 0.00726 0.08825 0.04328
|
|
192 9D+2 0.02010 0.01659 0.03103 0.13432 -0.05642
|
|
193 9D-2 -0.03482 -0.05019 -0.01659 0.07755 0.02332
|
|
194 10F 0 0.00680 -0.00268 -0.00155 0.00000 -0.00351
|
|
195 10F+1 -0.00152 0.01175 0.00683 -0.00148 0.00183
|
|
196 10F-1 0.00088 -0.00683 -0.00387 -0.00257 -0.00044
|
|
197 10F+2 -0.00452 -0.00398 0.00770 -0.01635 0.00672
|
|
198 10F-2 0.00783 -0.00310 0.00398 -0.00944 0.00185
|
|
199 10F+3 0.00000 0.00094 -0.00163 -0.02318 0.00667
|
|
200 10F-3 -0.00400 0.00903 0.00521 0.00000 0.00074
|
|
201 6 H 1S 0.01639 0.00000 -0.01310 0.00000 0.03171
|
|
202 2S -0.07794 0.00000 0.16718 0.00000 -0.10787
|
|
203 3S 0.02670 0.00000 2.58452 0.00000 -7.47505
|
|
204 4S 0.13826 0.00000 0.01692 0.00000 -1.25210
|
|
205 5PX 0.00000 0.01559 0.00000 -0.00997 0.00000
|
|
206 5PY -0.00062 0.00000 -0.03038 0.00000 0.04238
|
|
207 5PZ 0.02549 0.00000 0.00591 0.00000 0.02070
|
|
208 6PX 0.00000 -0.05903 0.00000 -0.02577 0.00000
|
|
209 6PY -0.02419 0.00000 0.23732 0.00000 -0.37592
|
|
210 6PZ -0.12583 0.00000 0.04213 0.00000 -0.18247
|
|
211 7PX 0.00000 0.16433 0.00000 -0.91466 0.00000
|
|
212 7PY 0.24125 0.00000 -0.29632 0.00000 -1.58414
|
|
213 7PZ 0.40083 0.00000 0.68700 0.00000 -0.73048
|
|
214 8D 0 -0.00238 0.00000 -0.00737 0.00000 0.00353
|
|
215 8D+1 0.00000 0.00216 0.00000 0.00454 0.00000
|
|
216 8D-1 -0.00013 0.00000 0.00317 0.00000 -0.00825
|
|
217 8D+2 0.00821 0.00000 -0.01339 0.00000 0.00752
|
|
218 8D-2 0.00000 0.00209 0.00000 0.00226 0.00000
|
|
219 9D 0 -0.00621 0.00000 0.05813 0.00000 0.02557
|
|
220 9D+1 0.00000 0.01610 0.00000 -0.10191 0.00000
|
|
221 9D-1 0.01598 0.00000 0.07733 0.00000 -0.10817
|
|
222 9D+2 -0.04020 0.00000 0.05977 0.00000 0.09680
|
|
223 9D-2 0.00000 -0.02145 0.00000 -0.15510 0.00000
|
|
224 10F 0 -0.00680 0.00000 -0.00310 0.00000 0.00701
|
|
225 10F+1 0.00000 0.00007 0.00000 -0.00296 0.00000
|
|
226 10F-1 0.00175 0.00000 0.01569 0.00000 -0.00360
|
|
227 10F+2 -0.00904 0.00000 -0.00080 0.00000 0.00351
|
|
228 10F-2 0.00000 0.01000 0.00000 -0.01888 0.00000
|
|
229 10F+3 0.00000 0.00189 0.00000 0.02318 0.00000
|
|
230 10F-3 0.00400 0.00000 0.01043 0.00000 -0.00148
|
|
231 7 H 1S 0.01639 0.01134 0.00655 0.00000 -0.01586
|
|
232 2S -0.07794 -0.14478 -0.08359 0.00000 0.05394
|
|
233 3S 0.02670 -2.23826 -1.29226 0.00000 3.73752
|
|
234 4S 0.13826 -0.01465 -0.00846 0.00000 0.62605
|
|
235 5PX -0.00054 0.02668 0.00640 0.00499 -0.01238
|
|
236 5PY 0.00031 -0.00640 -0.01929 0.00864 0.02093
|
|
237 5PZ 0.02549 -0.00512 -0.00296 0.00000 -0.01035
|
|
238 6PX -0.02095 -0.19275 -0.07720 0.01288 0.14424
|
|
239 6PY 0.01210 0.07720 0.10361 0.02231 -0.12609
|
|
240 6PZ -0.12583 -0.03648 -0.02106 0.00000 0.09124
|
|
241 7PX 0.20893 0.26332 0.05715 0.45733 0.80693
|
|
242 7PY -0.12063 -0.05715 -0.19733 0.79212 -0.18648
|
|
243 7PZ 0.40083 -0.59496 -0.34350 0.00000 0.36524
|
|
244 8D 0 -0.00238 0.00639 0.00369 0.00000 -0.00176
|
|
245 8D+1 -0.00011 -0.00183 -0.00231 -0.00227 0.00681
|
|
246 8D-1 0.00007 0.00231 -0.00083 -0.00393 0.00354
|
|
247 8D+2 -0.00411 -0.00489 -0.00491 -0.00196 -0.00001
|
|
248 8D-2 0.00711 0.01056 0.00489 -0.00113 -0.00435
|
|
249 9D 0 -0.00621 -0.05034 -0.02906 0.00000 -0.01279
|
|
250 9D+1 0.01384 -0.05397 -0.04045 0.05095 0.03746
|
|
251 9D-1 -0.00799 0.04045 0.00726 0.08825 -0.04328
|
|
252 9D+2 0.02010 0.01659 0.03103 0.13432 0.05642
|
|
253 9D-2 -0.03482 -0.05019 -0.01659 0.07755 -0.02332
|
|
254 10F 0 -0.00680 0.00268 0.00155 0.00000 -0.00351
|
|
255 10F+1 0.00152 -0.01175 -0.00683 0.00148 0.00183
|
|
256 10F-1 -0.00088 0.00683 0.00387 0.00257 -0.00044
|
|
257 10F+2 0.00452 0.00398 -0.00770 0.01635 0.00672
|
|
258 10F-2 -0.00783 0.00310 -0.00398 0.00944 0.00185
|
|
259 10F+3 0.00000 -0.00094 0.00163 0.02318 0.00667
|
|
260 10F-3 0.00400 -0.00903 -0.00521 0.00000 0.00074
|
|
261 8 H 1S 0.01639 -0.01134 0.00655 0.00000 -0.01586
|
|
262 2S -0.07794 0.14478 -0.08359 0.00000 0.05394
|
|
263 3S 0.02670 2.23826 -1.29226 0.00000 3.73752
|
|
264 4S 0.13826 0.01465 -0.00846 0.00000 0.62605
|
|
265 5PX 0.00054 0.02668 -0.00640 0.00499 0.01238
|
|
266 5PY 0.00031 0.00640 -0.01929 -0.00864 0.02093
|
|
267 5PZ 0.02549 0.00512 -0.00296 0.00000 -0.01035
|
|
268 6PX 0.02095 -0.19275 0.07720 0.01288 -0.14424
|
|
269 6PY 0.01210 -0.07720 0.10361 -0.02231 -0.12609
|
|
270 6PZ -0.12583 0.03648 -0.02106 0.00000 0.09124
|
|
271 7PX -0.20893 0.26332 -0.05715 0.45733 -0.80693
|
|
272 7PY -0.12063 0.05715 -0.19733 -0.79212 -0.18648
|
|
273 7PZ 0.40083 0.59496 -0.34350 0.00000 0.36524
|
|
274 8D 0 -0.00238 -0.00639 0.00369 0.00000 -0.00176
|
|
275 8D+1 0.00011 -0.00183 0.00231 -0.00227 -0.00681
|
|
276 8D-1 0.00007 -0.00231 -0.00083 0.00393 0.00354
|
|
277 8D+2 -0.00411 0.00489 -0.00491 0.00196 -0.00001
|
|
278 8D-2 -0.00711 0.01056 -0.00489 -0.00113 0.00435
|
|
279 9D 0 -0.00621 0.05034 -0.02906 0.00000 -0.01279
|
|
280 9D+1 -0.01384 -0.05397 0.04045 0.05095 -0.03746
|
|
281 9D-1 -0.00799 -0.04045 0.00726 -0.08825 -0.04328
|
|
282 9D+2 0.02010 -0.01659 0.03103 -0.13432 0.05642
|
|
283 9D-2 0.03482 -0.05019 0.01659 0.07755 0.02332
|
|
284 10F 0 -0.00680 -0.00268 0.00155 0.00000 -0.00351
|
|
285 10F+1 -0.00152 -0.01175 0.00683 0.00148 -0.00183
|
|
286 10F-1 -0.00088 -0.00683 0.00387 -0.00257 -0.00044
|
|
287 10F+2 0.00452 -0.00398 -0.00770 -0.01635 0.00672
|
|
288 10F-2 0.00783 0.00310 0.00398 0.00944 -0.00185
|
|
289 10F+3 0.00000 -0.00094 -0.00163 0.02318 -0.00667
|
|
290 10F-3 0.00400 0.00903 -0.00521 0.00000 0.00074
|
|
41 42 43 44 45
|
|
(EU)--V (EG)--V (EG)--V (A2U)--V (A1G)--V
|
|
Eigenvalues -- 0.91079 0.95242 0.95242 0.99114 1.02938
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.03986 -0.01355
|
|
2 2S 0.00000 0.00000 0.00000 0.04400 0.02897
|
|
3 3S 0.00000 0.00000 0.00000 -0.50155 -0.05573
|
|
4 4S 0.00000 0.00000 0.00000 2.65134 1.44708
|
|
5 5S 0.00000 0.00000 0.00000 10.45328 1.09368
|
|
6 6PX 0.06743 0.05243 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.05243 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.10889 0.01273
|
|
9 7PX 0.00421 0.11676 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.11676 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.10342 0.22321
|
|
12 8PX 5.21787 2.11730 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 2.11730 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -5.08516 1.64743
|
|
15 9PX 2.83221 2.47358 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 2.47358 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -4.59447 1.05719
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.05209 -0.00761
|
|
19 10D+1 -0.01487 -0.00877 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00877 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.01491 0.00000 0.00000
|
|
22 10D-2 0.00826 -0.01491 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.36128 -0.01389
|
|
24 11D+1 0.23618 0.12570 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.12570 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.04074 0.00000 0.00000
|
|
27 11D-2 -0.28612 -0.04074 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 3.59609 1.68831
|
|
29 12D+1 1.87577 -2.41344 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -2.41344 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.26146 0.00000 0.00000
|
|
32 12D-2 -2.92652 0.26146 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.01095 0.00101
|
|
34 13F+1 0.00295 -0.03218 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.03218 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.02743 0.00000 0.00000
|
|
37 13F-2 -0.01052 -0.02743 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 -0.01400 -0.03206
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.39841 -0.09831
|
|
41 14F+1 -0.15225 0.25260 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.25260 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.16477 0.00000 0.00000
|
|
44 14F-2 -0.22321 0.16477 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 0.16446 0.30420
|
|
47 15G 0 0.00000 0.00000 0.00000 0.04212 -0.02881
|
|
48 15G+1 -0.03753 -0.02884 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.02884 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.01430 0.00000 0.00000
|
|
51 15G-2 0.01704 0.01430 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 0.01187 0.00411
|
|
54 15G+4 0.00000 0.00000 0.01566 0.00000 0.00000
|
|
55 15G-4 -0.04267 -0.01566 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 0.03986 -0.01355
|
|
57 2S 0.00000 0.00000 0.00000 -0.04400 0.02897
|
|
58 3S 0.00000 0.00000 0.00000 0.50155 -0.05573
|
|
59 4S 0.00000 0.00000 0.00000 -2.65134 1.44708
|
|
60 5S 0.00000 0.00000 0.00000 -10.45328 1.09368
|
|
61 6PX 0.06743 -0.05243 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 -0.05243 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 -0.10889 -0.01273
|
|
64 7PX 0.00421 -0.11676 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 -0.11676 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 0.10342 -0.22321
|
|
67 8PX 5.21787 -2.11730 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 -2.11730 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 -5.08516 -1.64743
|
|
70 9PX 2.83221 -2.47358 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 -2.47358 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 -4.59447 -1.05719
|
|
73 10D 0 0.00000 0.00000 0.00000 0.05209 -0.00761
|
|
74 10D+1 0.01487 -0.00877 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 -0.00877 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 -0.01491 0.00000 0.00000
|
|
77 10D-2 -0.00826 -0.01491 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 -0.36128 -0.01389
|
|
79 11D+1 -0.23618 0.12570 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.12570 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 -0.04074 0.00000 0.00000
|
|
82 11D-2 0.28612 -0.04074 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 -3.59609 1.68831
|
|
84 12D+1 -1.87577 -2.41344 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 -2.41344 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 0.26146 0.00000 0.00000
|
|
87 12D-2 2.92652 0.26146 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.01095 -0.00101
|
|
89 13F+1 0.00295 0.03218 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.03218 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.02743 0.00000 0.00000
|
|
92 13F-2 -0.01052 0.02743 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 -0.01400 0.03206
|
|
95 14F 0 0.00000 0.00000 0.00000 -0.39841 0.09831
|
|
96 14F+1 -0.15225 -0.25260 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 -0.25260 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 -0.16477 0.00000 0.00000
|
|
99 14F-2 -0.22321 -0.16477 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 0.16446 -0.30420
|
|
102 15G 0 0.00000 0.00000 0.00000 -0.04212 -0.02881
|
|
103 15G+1 0.03753 -0.02884 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 -0.02884 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.01430 0.00000 0.00000
|
|
106 15G-2 -0.01704 0.01430 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 -0.01187 0.00411
|
|
109 15G+4 0.00000 0.00000 0.01566 0.00000 0.00000
|
|
110 15G-4 0.04267 -0.01566 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.00000 -0.00306 -0.02004 -0.00165
|
|
112 2S 0.00000 0.00000 0.22072 0.02579 0.21462
|
|
113 3S 0.00000 0.00000 -0.68381 0.46717 -0.73333
|
|
114 4S 0.00000 0.00000 -0.81537 0.34664 -0.21401
|
|
115 5PX -0.01379 -0.01516 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 0.00000 -0.01575 -0.00225 -0.00311
|
|
117 5PZ 0.00000 0.00000 -0.00600 -0.00402 -0.01873
|
|
118 6PX 0.04281 0.03994 0.00000 0.00000 0.00000
|
|
119 6PY 0.00000 0.00000 0.07914 -0.01912 -0.02770
|
|
120 6PZ 0.00000 0.00000 -0.00202 0.00388 0.05806
|
|
121 7PX -0.27940 -0.74090 0.00000 0.00000 0.00000
|
|
122 7PY 0.00000 0.00000 0.24791 -0.05167 1.03366
|
|
123 7PZ 0.00000 0.00000 0.77650 -0.55584 -1.03325
|
|
124 8D 0 0.00000 0.00000 0.00740 -0.00094 -0.01166
|
|
125 8D+1 0.00747 -0.00476 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00651 -0.00256 -0.00596
|
|
127 8D+2 0.00000 0.00000 -0.00141 -0.00600 -0.00853
|
|
128 8D-2 -0.00252 -0.00101 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 -0.02612 0.03146 0.15039
|
|
130 9D+1 -0.02165 0.02861 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 -0.09004 0.02082 0.06314
|
|
132 9D+2 0.00000 0.00000 0.09134 0.02524 0.09914
|
|
133 9D-2 0.04296 0.08136 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 -0.00108 -0.00449 -0.00740
|
|
135 10F+1 -0.00062 0.00370 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 -0.00186 -0.00656 -0.01916
|
|
137 10F+2 0.00000 0.00000 -0.00934 -0.00352 0.00010
|
|
138 10F-2 -0.00778 -0.00134 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00770 0.01834 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 -0.00981 0.00200 -0.00614
|
|
141 4 H 1S -0.02746 0.00265 0.00153 -0.02004 -0.00165
|
|
142 2S 0.09342 -0.19115 -0.11036 0.02579 0.21462
|
|
143 3S 6.47358 0.59220 0.34191 0.46717 -0.73333
|
|
144 4S 1.08435 0.70613 0.40768 0.34664 -0.21401
|
|
145 5PX -0.03523 -0.01560 -0.00025 0.00195 0.00269
|
|
146 5PY -0.01238 -0.00025 -0.01531 0.00113 0.00156
|
|
147 5PZ 0.01793 0.00519 0.00300 -0.00402 -0.01873
|
|
148 6PX 0.29264 0.06934 0.01697 0.01656 0.02399
|
|
149 6PY 0.14424 0.01697 0.04974 0.00956 0.01385
|
|
150 6PZ -0.15803 0.00175 0.00101 0.00388 0.05806
|
|
151 7PX 1.11825 0.00071 0.42817 0.04475 -0.89518
|
|
152 7PY 0.80693 0.42817 -0.49370 0.02584 -0.51683
|
|
153 7PZ -0.63262 -0.67247 -0.38825 -0.55584 -1.03325
|
|
154 8D 0 -0.00305 -0.00640 -0.00370 -0.00094 -0.01166
|
|
155 8D+1 -0.00432 0.00369 0.00488 0.00222 0.00516
|
|
156 8D-1 -0.00681 0.00488 -0.00195 0.00128 0.00298
|
|
157 8D+2 0.00435 -0.00017 -0.00111 0.00300 0.00426
|
|
158 8D-2 0.00501 -0.00131 -0.00017 0.00519 0.00738
|
|
159 9D 0 -0.02215 0.02262 0.01306 0.03146 0.15039
|
|
160 9D+1 -0.08654 -0.06038 -0.05138 -0.01803 -0.05468
|
|
161 9D-1 -0.03746 -0.05138 -0.00106 -0.01041 -0.03157
|
|
162 9D+2 0.02332 0.00432 0.08386 -0.01262 -0.04957
|
|
163 9D-2 0.08334 0.08885 0.00432 -0.02185 -0.08586
|
|
164 10F 0 0.00607 0.00093 0.00054 -0.00449 -0.00740
|
|
165 10F+1 0.00255 -0.00047 -0.00240 0.00568 0.01660
|
|
166 10F-1 0.00183 -0.00240 0.00231 0.00328 0.00958
|
|
167 10F+2 0.00185 -0.00346 -0.00334 0.00176 -0.00005
|
|
168 10F-2 -0.00458 -0.00734 -0.00346 0.00305 -0.00009
|
|
169 10F+3 -0.00385 -0.00917 0.01589 0.00000 0.00000
|
|
170 10F-3 -0.00128 0.00849 0.00490 0.00200 -0.00614
|
|
171 5 H 1S 0.02746 -0.00265 0.00153 -0.02004 -0.00165
|
|
172 2S -0.09342 0.19115 -0.11036 0.02579 0.21462
|
|
173 3S -6.47358 -0.59220 0.34191 0.46717 -0.73333
|
|
174 4S -1.08435 -0.70613 0.40768 0.34664 -0.21401
|
|
175 5PX -0.03523 -0.01560 0.00025 -0.00195 -0.00269
|
|
176 5PY 0.01238 0.00025 -0.01531 0.00113 0.00156
|
|
177 5PZ -0.01793 -0.00519 0.00300 -0.00402 -0.01873
|
|
178 6PX 0.29264 0.06934 -0.01697 -0.01656 -0.02399
|
|
179 6PY -0.14424 -0.01697 0.04974 0.00956 0.01385
|
|
180 6PZ 0.15803 -0.00175 0.00101 0.00388 0.05806
|
|
181 7PX 1.11825 0.00071 -0.42817 -0.04475 0.89518
|
|
182 7PY -0.80693 -0.42817 -0.49370 0.02584 -0.51683
|
|
183 7PZ 0.63262 0.67247 -0.38825 -0.55584 -1.03325
|
|
184 8D 0 0.00305 0.00640 -0.00370 -0.00094 -0.01166
|
|
185 8D+1 -0.00432 0.00369 -0.00488 -0.00222 -0.00516
|
|
186 8D-1 0.00681 -0.00488 -0.00195 0.00128 0.00298
|
|
187 8D+2 -0.00435 0.00017 -0.00111 0.00300 0.00426
|
|
188 8D-2 0.00501 -0.00131 0.00017 -0.00519 -0.00738
|
|
189 9D 0 0.02215 -0.02262 0.01306 0.03146 0.15039
|
|
190 9D+1 -0.08654 -0.06038 0.05138 0.01803 0.05468
|
|
191 9D-1 0.03746 0.05138 -0.00106 -0.01041 -0.03157
|
|
192 9D+2 -0.02332 -0.00432 0.08386 -0.01262 -0.04957
|
|
193 9D-2 0.08334 0.08885 -0.00432 0.02185 0.08586
|
|
194 10F 0 -0.00607 -0.00093 0.00054 -0.00449 -0.00740
|
|
195 10F+1 0.00255 -0.00047 0.00240 -0.00568 -0.01660
|
|
196 10F-1 -0.00183 0.00240 0.00231 0.00328 0.00958
|
|
197 10F+2 -0.00185 0.00346 -0.00334 0.00176 -0.00005
|
|
198 10F-2 -0.00458 -0.00734 0.00346 -0.00305 0.00009
|
|
199 10F+3 -0.00385 -0.00917 -0.01589 0.00000 0.00000
|
|
200 10F-3 0.00128 -0.00849 0.00490 0.00200 -0.00614
|
|
201 6 H 1S 0.00000 0.00000 -0.00306 0.02004 -0.00165
|
|
202 2S 0.00000 0.00000 0.22072 -0.02579 0.21462
|
|
203 3S 0.00000 0.00000 -0.68381 -0.46717 -0.73333
|
|
204 4S 0.00000 0.00000 -0.81537 -0.34664 -0.21401
|
|
205 5PX -0.01379 0.01516 0.00000 0.00000 0.00000
|
|
206 5PY 0.00000 0.00000 0.01575 -0.00225 0.00311
|
|
207 5PZ 0.00000 0.00000 0.00600 -0.00402 0.01873
|
|
208 6PX 0.04281 -0.03994 0.00000 0.00000 0.00000
|
|
209 6PY 0.00000 0.00000 -0.07914 -0.01912 0.02770
|
|
210 6PZ 0.00000 0.00000 0.00202 0.00388 -0.05806
|
|
211 7PX -0.27940 0.74090 0.00000 0.00000 0.00000
|
|
212 7PY 0.00000 0.00000 -0.24791 -0.05167 -1.03366
|
|
213 7PZ 0.00000 0.00000 -0.77650 -0.55584 1.03325
|
|
214 8D 0 0.00000 0.00000 0.00740 0.00094 -0.01166
|
|
215 8D+1 -0.00747 -0.00476 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00651 0.00256 -0.00596
|
|
217 8D+2 0.00000 0.00000 -0.00141 0.00600 -0.00853
|
|
218 8D-2 0.00252 -0.00101 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 -0.02612 -0.03146 0.15039
|
|
220 9D+1 0.02165 0.02861 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 -0.09004 -0.02082 0.06314
|
|
222 9D+2 0.00000 0.00000 0.09134 -0.02524 0.09914
|
|
223 9D-2 -0.04296 0.08136 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00108 -0.00449 0.00740
|
|
225 10F+1 -0.00062 -0.00370 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00186 -0.00656 0.01916
|
|
227 10F+2 0.00000 0.00000 0.00934 -0.00352 -0.00010
|
|
228 10F-2 -0.00778 0.00134 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00770 -0.01834 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00981 0.00200 0.00614
|
|
231 7 H 1S -0.02746 -0.00265 0.00153 0.02004 -0.00165
|
|
232 2S 0.09342 0.19115 -0.11036 -0.02579 0.21462
|
|
233 3S 6.47358 -0.59220 0.34191 -0.46717 -0.73333
|
|
234 4S 1.08435 -0.70613 0.40768 -0.34664 -0.21401
|
|
235 5PX -0.03523 0.01560 -0.00025 -0.00195 0.00269
|
|
236 5PY 0.01238 -0.00025 0.01531 0.00113 -0.00156
|
|
237 5PZ -0.01793 0.00519 -0.00300 -0.00402 0.01873
|
|
238 6PX 0.29264 -0.06934 0.01697 -0.01656 0.02399
|
|
239 6PY -0.14424 0.01697 -0.04974 0.00956 -0.01385
|
|
240 6PZ 0.15803 0.00175 -0.00101 0.00388 -0.05806
|
|
241 7PX 1.11825 -0.00071 0.42817 -0.04475 -0.89518
|
|
242 7PY -0.80693 0.42817 0.49370 0.02584 0.51683
|
|
243 7PZ 0.63262 -0.67247 0.38825 -0.55584 1.03325
|
|
244 8D 0 -0.00305 0.00640 -0.00370 0.00094 -0.01166
|
|
245 8D+1 0.00432 0.00369 -0.00488 0.00222 -0.00516
|
|
246 8D-1 -0.00681 -0.00488 -0.00195 -0.00128 0.00298
|
|
247 8D+2 0.00435 0.00017 -0.00111 -0.00300 0.00426
|
|
248 8D-2 -0.00501 -0.00131 0.00017 0.00519 -0.00738
|
|
249 9D 0 -0.02215 -0.02262 0.01306 -0.03146 0.15039
|
|
250 9D+1 0.08654 -0.06038 0.05138 -0.01803 0.05468
|
|
251 9D-1 -0.03746 0.05138 -0.00106 0.01041 -0.03157
|
|
252 9D+2 0.02332 -0.00432 0.08386 0.01262 -0.04957
|
|
253 9D-2 -0.08334 0.08885 -0.00432 -0.02185 0.08586
|
|
254 10F 0 -0.00607 0.00093 -0.00054 -0.00449 0.00740
|
|
255 10F+1 0.00255 0.00047 -0.00240 -0.00568 0.01660
|
|
256 10F-1 -0.00183 -0.00240 -0.00231 0.00328 -0.00958
|
|
257 10F+2 -0.00185 -0.00346 0.00334 0.00176 0.00005
|
|
258 10F-2 -0.00458 0.00734 -0.00346 -0.00305 -0.00009
|
|
259 10F+3 -0.00385 0.00917 0.01589 0.00000 0.00000
|
|
260 10F-3 0.00128 0.00849 -0.00490 0.00200 0.00614
|
|
261 8 H 1S 0.02746 0.00265 0.00153 0.02004 -0.00165
|
|
262 2S -0.09342 -0.19115 -0.11036 -0.02579 0.21462
|
|
263 3S -6.47358 0.59220 0.34191 -0.46717 -0.73333
|
|
264 4S -1.08435 0.70613 0.40768 -0.34664 -0.21401
|
|
265 5PX -0.03523 0.01560 0.00025 0.00195 -0.00269
|
|
266 5PY -0.01238 0.00025 0.01531 0.00113 -0.00156
|
|
267 5PZ 0.01793 -0.00519 -0.00300 -0.00402 0.01873
|
|
268 6PX 0.29264 -0.06934 -0.01697 0.01656 -0.02399
|
|
269 6PY 0.14424 -0.01697 -0.04974 0.00956 -0.01385
|
|
270 6PZ -0.15803 -0.00175 -0.00101 0.00388 -0.05806
|
|
271 7PX 1.11825 -0.00071 -0.42817 0.04475 0.89518
|
|
272 7PY 0.80693 -0.42817 0.49370 0.02584 0.51683
|
|
273 7PZ -0.63262 0.67247 0.38825 -0.55584 1.03325
|
|
274 8D 0 0.00305 -0.00640 -0.00370 0.00094 -0.01166
|
|
275 8D+1 0.00432 0.00369 0.00488 -0.00222 0.00516
|
|
276 8D-1 0.00681 0.00488 -0.00195 -0.00128 0.00298
|
|
277 8D+2 -0.00435 -0.00017 -0.00111 -0.00300 0.00426
|
|
278 8D-2 -0.00501 -0.00131 -0.00017 -0.00519 0.00738
|
|
279 9D 0 0.02215 0.02262 0.01306 -0.03146 0.15039
|
|
280 9D+1 0.08654 -0.06038 -0.05138 0.01803 -0.05468
|
|
281 9D-1 0.03746 -0.05138 -0.00106 0.01041 -0.03157
|
|
282 9D+2 -0.02332 0.00432 0.08386 0.01262 -0.04957
|
|
283 9D-2 -0.08334 0.08885 0.00432 0.02185 -0.08586
|
|
284 10F 0 0.00607 -0.00093 -0.00054 -0.00449 0.00740
|
|
285 10F+1 0.00255 0.00047 0.00240 0.00568 -0.01660
|
|
286 10F-1 0.00183 0.00240 -0.00231 0.00328 -0.00958
|
|
287 10F+2 0.00185 0.00346 0.00334 0.00176 0.00005
|
|
288 10F-2 -0.00458 0.00734 0.00346 0.00305 0.00009
|
|
289 10F+3 -0.00385 0.00917 -0.01589 0.00000 0.00000
|
|
290 10F-3 -0.00128 -0.00849 -0.00490 0.00200 0.00614
|
|
46 47 48 49 50
|
|
(A2U)--V (EU)--V (EU)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 1.05023 1.08717 1.08717 1.13860 1.13860
|
|
1 1 C 1S 0.01055 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00710 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.26886 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 2.37732 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 5.82986 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.01155 0.00000 0.05068
|
|
7 6PY 0.00000 0.01155 0.00000 -0.05068 0.00000
|
|
8 6PZ 0.09857 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.06349 0.00000 0.26565
|
|
10 7PY 0.00000 0.06349 0.00000 -0.26565 0.00000
|
|
11 7PZ 0.02909 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.32885 0.00000 6.16482
|
|
13 8PY 0.00000 0.32885 0.00000 -6.16482 0.00000
|
|
14 8PZ 3.74556 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 1.93725 0.00000 1.96078
|
|
16 9PY 0.00000 1.93725 0.00000 -1.96078 0.00000
|
|
17 9PZ 1.63636 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.01018 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00833 0.00000 -0.02610
|
|
20 10D-1 0.00000 0.00833 0.00000 0.02610 0.00000
|
|
21 10D+2 0.00000 -0.00892 0.00000 -0.01833 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.00892 0.00000 0.01833
|
|
23 11D 0 -0.03499 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.24044 0.00000 0.33348
|
|
25 11D-1 0.00000 -0.24044 0.00000 -0.33348 0.00000
|
|
26 11D+2 0.00000 0.07632 0.00000 0.37512 0.00000
|
|
27 11D-2 0.00000 0.00000 0.07632 0.00000 -0.37512
|
|
28 12D 0 -0.03776 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -1.08659 0.00000 1.12297
|
|
30 12D-1 0.00000 -1.08659 0.00000 -1.12297 0.00000
|
|
31 12D+2 0.00000 -0.57238 0.00000 2.21157 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.57238 0.00000 -2.21157
|
|
33 13F 0 0.00227 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.01141 0.00000 -0.00601
|
|
35 13F-1 0.00000 0.01141 0.00000 0.00601 0.00000
|
|
36 13F+2 0.00000 -0.01203 0.00000 0.02600 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.01203 0.00000 -0.02600
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.01444 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.20553 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.31881 0.00000 -0.07856
|
|
42 14F-1 0.00000 -0.31881 0.00000 0.07856 0.00000
|
|
43 14F+2 0.00000 0.43971 0.00000 0.04957 0.00000
|
|
44 14F-2 0.00000 0.00000 0.43971 0.00000 -0.04957
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.00868 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.04280 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00660 0.00000 -0.01387
|
|
49 15G-1 0.00000 0.00660 0.00000 0.01387 0.00000
|
|
50 15G+2 0.00000 0.03821 0.00000 -0.00486 0.00000
|
|
51 15G-2 0.00000 0.00000 0.03821 0.00000 0.00486
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.03413 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.02007 0.00000 -0.01753 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.02007 0.00000 -0.01753
|
|
56 2 C 1S -0.01055 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.00710 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 0.26886 0.00000 0.00000 0.00000 0.00000
|
|
59 4S -2.37732 0.00000 0.00000 0.00000 0.00000
|
|
60 5S -5.82986 0.00000 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 0.01155 0.00000 0.05068
|
|
62 6PY 0.00000 0.01155 0.00000 -0.05068 0.00000
|
|
63 6PZ 0.09857 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.06349 0.00000 0.26565
|
|
65 7PY 0.00000 0.06349 0.00000 -0.26565 0.00000
|
|
66 7PZ 0.02909 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 0.32885 0.00000 6.16482
|
|
68 8PY 0.00000 0.32885 0.00000 -6.16482 0.00000
|
|
69 8PZ 3.74556 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 1.93725 0.00000 1.96078
|
|
71 9PY 0.00000 1.93725 0.00000 -1.96078 0.00000
|
|
72 9PZ 1.63636 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 -0.01018 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 -0.00833 0.00000 0.02610
|
|
75 10D-1 0.00000 -0.00833 0.00000 -0.02610 0.00000
|
|
76 10D+2 0.00000 0.00892 0.00000 0.01833 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00892 0.00000 -0.01833
|
|
78 11D 0 0.03499 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 0.24044 0.00000 -0.33348
|
|
80 11D-1 0.00000 0.24044 0.00000 0.33348 0.00000
|
|
81 11D+2 0.00000 -0.07632 0.00000 -0.37512 0.00000
|
|
82 11D-2 0.00000 0.00000 -0.07632 0.00000 0.37512
|
|
83 12D 0 0.03776 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 1.08659 0.00000 -1.12297
|
|
85 12D-1 0.00000 1.08659 0.00000 1.12297 0.00000
|
|
86 12D+2 0.00000 0.57238 0.00000 -2.21157 0.00000
|
|
87 12D-2 0.00000 0.00000 0.57238 0.00000 2.21157
|
|
88 13F 0 0.00227 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.01141 0.00000 -0.00601
|
|
90 13F-1 0.00000 0.01141 0.00000 0.00601 0.00000
|
|
91 13F+2 0.00000 -0.01203 0.00000 0.02600 0.00000
|
|
92 13F-2 0.00000 0.00000 -0.01203 0.00000 -0.02600
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 -0.01444 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.20553 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 -0.31881 0.00000 -0.07856
|
|
97 14F-1 0.00000 -0.31881 0.00000 0.07856 0.00000
|
|
98 14F+2 0.00000 0.43971 0.00000 0.04957 0.00000
|
|
99 14F-2 0.00000 0.00000 0.43971 0.00000 -0.04957
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 -0.00868 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 0.04280 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.00660 0.00000 0.01387
|
|
104 15G-1 0.00000 -0.00660 0.00000 -0.01387 0.00000
|
|
105 15G+2 0.00000 -0.03821 0.00000 0.00486 0.00000
|
|
106 15G-2 0.00000 0.00000 -0.03821 0.00000 -0.00486
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.03413 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 -0.02007 0.00000 0.01753 0.00000
|
|
110 15G-4 0.00000 0.00000 0.02007 0.00000 0.01753
|
|
111 3 H 1S -0.00447 -0.03115 0.00000 0.00687 0.00000
|
|
112 2S 0.00390 0.13697 0.00000 -0.01400 0.00000
|
|
113 3S -2.83448 -0.71080 0.00000 7.97878 0.00000
|
|
114 4S -0.91886 -1.63444 0.00000 1.93422 0.00000
|
|
115 5PX 0.00000 0.00000 -0.00957 0.00000 0.01797
|
|
116 5PY -0.00973 0.00428 0.00000 0.00343 0.00000
|
|
117 5PZ -0.01792 0.01824 0.00000 0.01024 0.00000
|
|
118 6PX 0.00000 0.00000 -0.00260 0.00000 -0.08940
|
|
119 6PY 0.10809 -0.12522 0.00000 -0.11022 0.00000
|
|
120 6PZ 0.09620 -0.07812 0.00000 -0.08755 0.00000
|
|
121 7PX 0.00000 0.00000 -0.37771 0.00000 0.39256
|
|
122 7PY 1.23236 -0.22966 0.00000 -3.89044 0.00000
|
|
123 7PZ -0.78694 1.86355 0.00000 -1.57618 0.00000
|
|
124 8D 0 -0.00692 0.00825 0.00000 0.00284 0.00000
|
|
125 8D+1 0.00000 0.00000 -0.00100 0.00000 -0.00043
|
|
126 8D-1 -0.00740 0.01534 0.00000 -0.01129 0.00000
|
|
127 8D+2 -0.00242 -0.00050 0.00000 0.01410 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00263 0.00000 0.00083
|
|
129 9D 0 0.13481 -0.17979 0.00000 -0.09796 0.00000
|
|
130 9D+1 0.00000 0.00000 0.01616 0.00000 -0.00120
|
|
131 9D-1 0.05529 -0.22480 0.00000 0.25885 0.00000
|
|
132 9D+2 0.10325 -0.09651 0.00000 -0.30624 0.00000
|
|
133 9D-2 0.00000 0.00000 0.06198 0.00000 0.01892
|
|
134 10F 0 -0.00026 -0.00281 0.00000 0.01429 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00902 0.00000 -0.00052
|
|
136 10F-1 -0.02037 0.03256 0.00000 0.00915 0.00000
|
|
137 10F+2 0.00602 -0.02036 0.00000 0.02392 0.00000
|
|
138 10F-2 0.00000 0.00000 -0.00682 0.00000 0.00125
|
|
139 10F+3 0.00000 0.00000 0.01110 0.00000 -0.00148
|
|
140 10F-3 -0.00373 0.01290 0.00000 0.02223 0.00000
|
|
141 4 H 1S -0.00447 0.01557 0.02697 -0.00344 0.00595
|
|
142 2S 0.00390 -0.06849 -0.11862 0.00700 -0.01213
|
|
143 3S -2.83448 0.35540 0.61557 -3.98939 6.90982
|
|
144 4S -0.91886 0.81722 1.41547 -0.96711 1.67508
|
|
145 5PX 0.00843 0.00599 0.00082 0.00927 0.00192
|
|
146 5PY 0.00487 -0.00611 0.00599 -0.01262 -0.00927
|
|
147 5PZ -0.01792 -0.00912 -0.01580 -0.00512 0.00887
|
|
148 6PX -0.09361 -0.05310 -0.09456 -0.08644 0.06031
|
|
149 6PY -0.05405 -0.03325 -0.05310 0.03949 0.08644
|
|
150 6PZ 0.09620 0.03906 0.06766 0.04378 -0.07582
|
|
151 7PX -1.06726 0.06411 -0.26667 -1.51462 3.01597
|
|
152 7PY -0.61618 -0.34070 0.06411 -1.26703 1.51462
|
|
153 7PZ -0.78694 -0.93178 -1.61388 0.78809 -1.36501
|
|
154 8D 0 -0.00692 -0.00413 -0.00715 -0.00142 0.00246
|
|
155 8D+1 0.00640 0.00708 0.01126 -0.00508 0.00836
|
|
156 8D-1 0.00370 0.00308 0.00708 -0.00250 0.00508
|
|
157 8D+2 0.00121 0.00185 -0.00136 0.00291 -0.00646
|
|
158 8D-2 0.00210 -0.00136 0.00028 0.00646 -0.01037
|
|
159 9D 0 0.13481 0.08989 0.15570 0.04898 -0.08484
|
|
160 9D+1 -0.04788 -0.10434 -0.16456 0.11156 -0.19444
|
|
161 9D-1 -0.02765 -0.04408 -0.10434 0.06562 -0.11156
|
|
162 9D+2 -0.05163 0.02236 -0.06863 -0.09075 0.12441
|
|
163 9D-2 -0.08942 -0.06863 -0.05688 -0.12441 0.23441
|
|
164 10F 0 -0.00026 0.00140 0.00243 -0.00714 0.01237
|
|
165 10F+1 0.01764 0.01019 0.02667 0.00374 -0.00699
|
|
166 10F-1 0.01019 0.01491 0.01019 0.00268 -0.00374
|
|
167 10F+2 -0.00301 -0.01020 -0.00587 0.00504 -0.01090
|
|
168 10F-2 -0.00522 -0.00587 -0.01698 0.01090 -0.01763
|
|
169 10F+3 0.00000 0.00961 -0.00555 0.00128 0.00074
|
|
170 10F-3 -0.00373 -0.00645 -0.01117 -0.01111 0.01925
|
|
171 5 H 1S -0.00447 0.01557 -0.02697 -0.00344 -0.00595
|
|
172 2S 0.00390 -0.06849 0.11862 0.00700 0.01213
|
|
173 3S -2.83448 0.35540 -0.61557 -3.98939 -6.90982
|
|
174 4S -0.91886 0.81722 -1.41547 -0.96711 -1.67508
|
|
175 5PX -0.00843 -0.00599 0.00082 -0.00927 0.00192
|
|
176 5PY 0.00487 -0.00611 -0.00599 -0.01262 0.00927
|
|
177 5PZ -0.01792 -0.00912 0.01580 -0.00512 -0.00887
|
|
178 6PX 0.09361 0.05310 -0.09456 0.08644 0.06031
|
|
179 6PY -0.05405 -0.03325 0.05310 0.03949 -0.08644
|
|
180 6PZ 0.09620 0.03906 -0.06766 0.04378 0.07582
|
|
181 7PX 1.06726 -0.06411 -0.26667 1.51462 3.01597
|
|
182 7PY -0.61618 -0.34070 -0.06411 -1.26703 -1.51462
|
|
183 7PZ -0.78694 -0.93178 1.61388 0.78809 1.36501
|
|
184 8D 0 -0.00692 -0.00413 0.00715 -0.00142 -0.00246
|
|
185 8D+1 -0.00640 -0.00708 0.01126 0.00508 0.00836
|
|
186 8D-1 0.00370 0.00308 -0.00708 -0.00250 -0.00508
|
|
187 8D+2 0.00121 0.00185 0.00136 0.00291 0.00646
|
|
188 8D-2 -0.00210 0.00136 0.00028 -0.00646 -0.01037
|
|
189 9D 0 0.13481 0.08989 -0.15570 0.04898 0.08484
|
|
190 9D+1 0.04788 0.10434 -0.16456 -0.11156 -0.19444
|
|
191 9D-1 -0.02765 -0.04408 0.10434 0.06562 0.11156
|
|
192 9D+2 -0.05163 0.02236 0.06863 -0.09075 -0.12441
|
|
193 9D-2 0.08942 0.06863 -0.05688 0.12441 0.23441
|
|
194 10F 0 -0.00026 0.00140 -0.00243 -0.00714 -0.01237
|
|
195 10F+1 -0.01764 -0.01019 0.02667 -0.00374 -0.00699
|
|
196 10F-1 0.01019 0.01491 -0.01019 0.00268 0.00374
|
|
197 10F+2 -0.00301 -0.01020 0.00587 0.00504 0.01090
|
|
198 10F-2 0.00522 0.00587 -0.01698 -0.01090 -0.01763
|
|
199 10F+3 0.00000 -0.00961 -0.00555 -0.00128 0.00074
|
|
200 10F-3 -0.00373 -0.00645 0.01117 -0.01111 -0.01925
|
|
201 6 H 1S 0.00447 0.03115 0.00000 -0.00687 0.00000
|
|
202 2S -0.00390 -0.13697 0.00000 0.01400 0.00000
|
|
203 3S 2.83448 0.71080 0.00000 -7.97878 0.00000
|
|
204 4S 0.91886 1.63444 0.00000 -1.93422 0.00000
|
|
205 5PX 0.00000 0.00000 -0.00957 0.00000 0.01797
|
|
206 5PY -0.00973 0.00428 0.00000 0.00343 0.00000
|
|
207 5PZ -0.01792 0.01824 0.00000 0.01024 0.00000
|
|
208 6PX 0.00000 0.00000 -0.00260 0.00000 -0.08940
|
|
209 6PY 0.10809 -0.12522 0.00000 -0.11022 0.00000
|
|
210 6PZ 0.09620 -0.07812 0.00000 -0.08755 0.00000
|
|
211 7PX 0.00000 0.00000 -0.37771 0.00000 0.39256
|
|
212 7PY 1.23236 -0.22966 0.00000 -3.89044 0.00000
|
|
213 7PZ -0.78694 1.86355 0.00000 -1.57618 0.00000
|
|
214 8D 0 0.00692 -0.00825 0.00000 -0.00284 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00100 0.00000 0.00043
|
|
216 8D-1 0.00740 -0.01534 0.00000 0.01129 0.00000
|
|
217 8D+2 0.00242 0.00050 0.00000 -0.01410 0.00000
|
|
218 8D-2 0.00000 0.00000 -0.00263 0.00000 -0.00083
|
|
219 9D 0 -0.13481 0.17979 0.00000 0.09796 0.00000
|
|
220 9D+1 0.00000 0.00000 -0.01616 0.00000 0.00120
|
|
221 9D-1 -0.05529 0.22480 0.00000 -0.25885 0.00000
|
|
222 9D+2 -0.10325 0.09651 0.00000 0.30624 0.00000
|
|
223 9D-2 0.00000 0.00000 -0.06198 0.00000 -0.01892
|
|
224 10F 0 -0.00026 -0.00281 0.00000 0.01429 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00902 0.00000 -0.00052
|
|
226 10F-1 -0.02037 0.03256 0.00000 0.00915 0.00000
|
|
227 10F+2 0.00602 -0.02036 0.00000 0.02392 0.00000
|
|
228 10F-2 0.00000 0.00000 -0.00682 0.00000 0.00125
|
|
229 10F+3 0.00000 0.00000 0.01110 0.00000 -0.00148
|
|
230 10F-3 -0.00373 0.01290 0.00000 0.02223 0.00000
|
|
231 7 H 1S 0.00447 -0.01557 0.02697 0.00344 0.00595
|
|
232 2S -0.00390 0.06849 -0.11862 -0.00700 -0.01213
|
|
233 3S 2.83448 -0.35540 0.61557 3.98939 6.90982
|
|
234 4S 0.91886 -0.81722 1.41547 0.96711 1.67508
|
|
235 5PX -0.00843 -0.00599 0.00082 -0.00927 0.00192
|
|
236 5PY 0.00487 -0.00611 -0.00599 -0.01262 0.00927
|
|
237 5PZ -0.01792 -0.00912 0.01580 -0.00512 -0.00887
|
|
238 6PX 0.09361 0.05310 -0.09456 0.08644 0.06031
|
|
239 6PY -0.05405 -0.03325 0.05310 0.03949 -0.08644
|
|
240 6PZ 0.09620 0.03906 -0.06766 0.04378 0.07582
|
|
241 7PX 1.06726 -0.06411 -0.26667 1.51462 3.01597
|
|
242 7PY -0.61618 -0.34070 -0.06411 -1.26703 -1.51462
|
|
243 7PZ -0.78694 -0.93178 1.61388 0.78809 1.36501
|
|
244 8D 0 0.00692 0.00413 -0.00715 0.00142 0.00246
|
|
245 8D+1 0.00640 0.00708 -0.01126 -0.00508 -0.00836
|
|
246 8D-1 -0.00370 -0.00308 0.00708 0.00250 0.00508
|
|
247 8D+2 -0.00121 -0.00185 -0.00136 -0.00291 -0.00646
|
|
248 8D-2 0.00210 -0.00136 -0.00028 0.00646 0.01037
|
|
249 9D 0 -0.13481 -0.08989 0.15570 -0.04898 -0.08484
|
|
250 9D+1 -0.04788 -0.10434 0.16456 0.11156 0.19444
|
|
251 9D-1 0.02765 0.04408 -0.10434 -0.06562 -0.11156
|
|
252 9D+2 0.05163 -0.02236 -0.06863 0.09075 0.12441
|
|
253 9D-2 -0.08942 -0.06863 0.05688 -0.12441 -0.23441
|
|
254 10F 0 -0.00026 0.00140 -0.00243 -0.00714 -0.01237
|
|
255 10F+1 -0.01764 -0.01019 0.02667 -0.00374 -0.00699
|
|
256 10F-1 0.01019 0.01491 -0.01019 0.00268 0.00374
|
|
257 10F+2 -0.00301 -0.01020 0.00587 0.00504 0.01090
|
|
258 10F-2 0.00522 0.00587 -0.01698 -0.01090 -0.01763
|
|
259 10F+3 0.00000 -0.00961 -0.00555 -0.00128 0.00074
|
|
260 10F-3 -0.00373 -0.00645 0.01117 -0.01111 -0.01925
|
|
261 8 H 1S 0.00447 -0.01557 -0.02697 0.00344 -0.00595
|
|
262 2S -0.00390 0.06849 0.11862 -0.00700 0.01213
|
|
263 3S 2.83448 -0.35540 -0.61557 3.98939 -6.90982
|
|
264 4S 0.91886 -0.81722 -1.41547 0.96711 -1.67508
|
|
265 5PX 0.00843 0.00599 0.00082 0.00927 0.00192
|
|
266 5PY 0.00487 -0.00611 0.00599 -0.01262 -0.00927
|
|
267 5PZ -0.01792 -0.00912 -0.01580 -0.00512 0.00887
|
|
268 6PX -0.09361 -0.05310 -0.09456 -0.08644 0.06031
|
|
269 6PY -0.05405 -0.03325 -0.05310 0.03949 0.08644
|
|
270 6PZ 0.09620 0.03906 0.06766 0.04378 -0.07582
|
|
271 7PX -1.06726 0.06411 -0.26667 -1.51462 3.01597
|
|
272 7PY -0.61618 -0.34070 0.06411 -1.26703 1.51462
|
|
273 7PZ -0.78694 -0.93178 -1.61388 0.78809 -1.36501
|
|
274 8D 0 0.00692 0.00413 0.00715 0.00142 -0.00246
|
|
275 8D+1 -0.00640 -0.00708 -0.01126 0.00508 -0.00836
|
|
276 8D-1 -0.00370 -0.00308 -0.00708 0.00250 -0.00508
|
|
277 8D+2 -0.00121 -0.00185 0.00136 -0.00291 0.00646
|
|
278 8D-2 -0.00210 0.00136 -0.00028 -0.00646 0.01037
|
|
279 9D 0 -0.13481 -0.08989 -0.15570 -0.04898 0.08484
|
|
280 9D+1 0.04788 0.10434 0.16456 -0.11156 0.19444
|
|
281 9D-1 0.02765 0.04408 0.10434 -0.06562 0.11156
|
|
282 9D+2 0.05163 -0.02236 0.06863 0.09075 -0.12441
|
|
283 9D-2 0.08942 0.06863 0.05688 0.12441 -0.23441
|
|
284 10F 0 -0.00026 0.00140 0.00243 -0.00714 0.01237
|
|
285 10F+1 0.01764 0.01019 0.02667 0.00374 -0.00699
|
|
286 10F-1 0.01019 0.01491 0.01019 0.00268 -0.00374
|
|
287 10F+2 -0.00301 -0.01020 -0.00587 0.00504 -0.01090
|
|
288 10F-2 -0.00522 -0.00587 -0.01698 0.01090 -0.01763
|
|
289 10F+3 0.00000 0.00961 -0.00555 0.00128 0.00074
|
|
290 10F-3 -0.00373 -0.00645 -0.01117 -0.01111 0.01925
|
|
51 52 53 54 55
|
|
(A1G)--V (EG)--V (EG)--V (A2U)--V (EU)--V
|
|
Eigenvalues -- 1.18232 1.18812 1.18812 1.21091 1.22538
|
|
1 1 C 1S -0.06260 0.00000 0.00000 -0.06268 0.00000
|
|
2 2S 0.09566 0.00000 0.00000 0.09107 0.00000
|
|
3 3S -1.26831 0.00000 0.00000 -1.29013 0.00000
|
|
4 4S 13.05477 0.00000 0.00000 12.16895 0.00000
|
|
5 5S 9.64468 0.00000 0.00000 9.51559 0.00000
|
|
6 6PX 0.00000 0.05225 0.00000 0.00000 0.03712
|
|
7 6PY 0.00000 0.00000 -0.05225 0.00000 0.00000
|
|
8 6PZ 0.04130 0.00000 0.00000 0.01756 0.00000
|
|
9 7PX 0.00000 0.20993 0.00000 0.00000 0.16667
|
|
10 7PY 0.00000 0.00000 -0.20993 0.00000 0.00000
|
|
11 7PZ 0.11170 0.00000 0.00000 0.12416 0.00000
|
|
12 8PX 0.00000 6.28404 0.00000 0.00000 0.94025
|
|
13 8PY 0.00000 0.00000 -6.28404 0.00000 0.00000
|
|
14 8PZ 3.62391 0.00000 0.00000 3.63676 0.00000
|
|
15 9PX 0.00000 0.79093 0.00000 0.00000 0.67900
|
|
16 9PY 0.00000 0.00000 -0.79093 0.00000 0.00000
|
|
17 9PZ 0.93696 0.00000 0.00000 0.94918 0.00000
|
|
18 10D 0 0.02518 0.00000 0.00000 0.00404 0.00000
|
|
19 10D+1 0.00000 -0.00504 0.00000 0.00000 0.00579
|
|
20 10D-1 0.00000 0.00000 0.00504 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.02744 0.00000 0.00000
|
|
22 10D-2 0.00000 0.02744 0.00000 0.00000 -0.00493
|
|
23 11D 0 -0.33372 0.00000 0.00000 -0.16131 0.00000
|
|
24 11D+1 0.00000 0.26506 0.00000 0.00000 0.17533
|
|
25 11D-1 0.00000 0.00000 -0.26506 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.55799 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.55799 0.00000 0.00000 0.14579
|
|
28 12D 0 -1.98836 0.00000 0.00000 -0.75346 0.00000
|
|
29 12D+1 0.00000 -0.93864 0.00000 0.00000 1.26918
|
|
30 12D-1 0.00000 0.00000 0.93864 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 3.15737 0.00000 0.00000
|
|
32 12D-2 0.00000 -3.15737 0.00000 0.00000 3.88570
|
|
33 13F 0 -0.03396 0.00000 0.00000 -0.02527 0.00000
|
|
34 13F+1 0.00000 -0.02406 0.00000 0.00000 -0.01458
|
|
35 13F-1 0.00000 0.00000 0.02406 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.01918 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.01918 0.00000 0.00000 -0.00929
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.03899 0.00000 0.00000 -0.03996 0.00000
|
|
40 14F 0 -0.16494 0.00000 0.00000 -0.32029 0.00000
|
|
41 14F+1 0.00000 0.08295 0.00000 0.00000 0.23336
|
|
42 14F-1 0.00000 0.00000 -0.08295 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.28217 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.28217 0.00000 0.00000 0.22690
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.44489 0.00000 0.00000 -0.23828 0.00000
|
|
47 15G 0 0.00907 0.00000 0.00000 -0.00784 0.00000
|
|
48 15G+1 0.00000 -0.02648 0.00000 0.00000 0.00736
|
|
49 15G-1 0.00000 0.00000 0.02648 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.00652 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00652 0.00000 0.00000 -0.02410
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.03376 0.00000 0.00000 -0.04174 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.00273 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.00273 0.00000 0.00000 -0.01124
|
|
56 2 C 1S -0.06260 0.00000 0.00000 0.06268 0.00000
|
|
57 2S 0.09566 0.00000 0.00000 -0.09107 0.00000
|
|
58 3S -1.26831 0.00000 0.00000 1.29013 0.00000
|
|
59 4S 13.05477 0.00000 0.00000 -12.16895 0.00000
|
|
60 5S 9.64468 0.00000 0.00000 -9.51559 0.00000
|
|
61 6PX 0.00000 -0.05225 0.00000 0.00000 0.03712
|
|
62 6PY 0.00000 0.00000 0.05225 0.00000 0.00000
|
|
63 6PZ -0.04130 0.00000 0.00000 0.01756 0.00000
|
|
64 7PX 0.00000 -0.20993 0.00000 0.00000 0.16667
|
|
65 7PY 0.00000 0.00000 0.20993 0.00000 0.00000
|
|
66 7PZ -0.11170 0.00000 0.00000 0.12416 0.00000
|
|
67 8PX 0.00000 -6.28404 0.00000 0.00000 0.94025
|
|
68 8PY 0.00000 0.00000 6.28404 0.00000 0.00000
|
|
69 8PZ -3.62391 0.00000 0.00000 3.63676 0.00000
|
|
70 9PX 0.00000 -0.79093 0.00000 0.00000 0.67900
|
|
71 9PY 0.00000 0.00000 0.79093 0.00000 0.00000
|
|
72 9PZ -0.93696 0.00000 0.00000 0.94918 0.00000
|
|
73 10D 0 0.02518 0.00000 0.00000 -0.00404 0.00000
|
|
74 10D+1 0.00000 -0.00504 0.00000 0.00000 -0.00579
|
|
75 10D-1 0.00000 0.00000 0.00504 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 -0.02744 0.00000 0.00000
|
|
77 10D-2 0.00000 0.02744 0.00000 0.00000 0.00493
|
|
78 11D 0 -0.33372 0.00000 0.00000 0.16131 0.00000
|
|
79 11D+1 0.00000 0.26506 0.00000 0.00000 -0.17533
|
|
80 11D-1 0.00000 0.00000 -0.26506 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 0.55799 0.00000 0.00000
|
|
82 11D-2 0.00000 -0.55799 0.00000 0.00000 -0.14579
|
|
83 12D 0 -1.98836 0.00000 0.00000 0.75346 0.00000
|
|
84 12D+1 0.00000 -0.93864 0.00000 0.00000 -1.26918
|
|
85 12D-1 0.00000 0.00000 0.93864 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 3.15737 0.00000 0.00000
|
|
87 12D-2 0.00000 -3.15737 0.00000 0.00000 -3.88570
|
|
88 13F 0 0.03396 0.00000 0.00000 -0.02527 0.00000
|
|
89 13F+1 0.00000 0.02406 0.00000 0.00000 -0.01458
|
|
90 13F-1 0.00000 0.00000 -0.02406 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 -0.01918 0.00000 0.00000
|
|
92 13F-2 0.00000 0.01918 0.00000 0.00000 -0.00929
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.03899 0.00000 0.00000 -0.03996 0.00000
|
|
95 14F 0 0.16494 0.00000 0.00000 -0.32029 0.00000
|
|
96 14F+1 0.00000 -0.08295 0.00000 0.00000 0.23336
|
|
97 14F-1 0.00000 0.00000 0.08295 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 -0.28217 0.00000 0.00000
|
|
99 14F-2 0.00000 0.28217 0.00000 0.00000 0.22690
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.44489 0.00000 0.00000 -0.23828 0.00000
|
|
102 15G 0 0.00907 0.00000 0.00000 0.00784 0.00000
|
|
103 15G+1 0.00000 -0.02648 0.00000 0.00000 -0.00736
|
|
104 15G-1 0.00000 0.00000 0.02648 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 -0.00652 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00652 0.00000 0.00000 0.02410
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 -0.03376 0.00000 0.00000 0.04174 0.00000
|
|
109 15G+4 0.00000 0.00000 -0.00273 0.00000 0.00000
|
|
110 15G-4 0.00000 -0.00273 0.00000 0.00000 0.01124
|
|
111 3 H 1S -0.00471 0.00000 -0.00666 0.00088 0.00000
|
|
112 2S -0.13716 0.00000 0.00400 -0.11939 0.00000
|
|
113 3S -6.83470 0.00000 7.44094 -5.79257 0.00000
|
|
114 4S -1.39936 0.00000 0.79023 -1.49454 0.00000
|
|
115 5PX 0.00000 0.02316 0.00000 0.00000 -0.01511
|
|
116 5PY -0.02523 0.00000 0.02298 -0.02041 0.00000
|
|
117 5PZ -0.00196 0.00000 0.00343 0.00248 0.00000
|
|
118 6PX 0.00000 -0.12109 0.00000 0.00000 0.10968
|
|
119 6PY 0.25690 0.00000 -0.25442 0.21426 0.00000
|
|
120 6PZ 0.06368 0.00000 -0.03473 0.03979 0.00000
|
|
121 7PX 0.00000 1.70232 0.00000 0.00000 -2.60622
|
|
122 7PY 2.68348 0.00000 -3.13108 2.82979 0.00000
|
|
123 7PZ 1.69695 0.00000 -2.36503 0.97546 0.00000
|
|
124 8D 0 0.00222 0.00000 -0.00801 -0.00929 0.00000
|
|
125 8D+1 0.00000 0.00445 0.00000 0.00000 -0.00824
|
|
126 8D-1 0.01025 0.00000 -0.01801 0.00441 0.00000
|
|
127 8D+2 -0.00648 0.00000 0.00806 -0.00910 0.00000
|
|
128 8D-2 0.00000 0.01477 0.00000 0.00000 -0.02714
|
|
129 9D 0 0.03645 0.00000 -0.03002 0.15771 0.00000
|
|
130 9D+1 0.00000 -0.04454 0.00000 0.00000 0.07424
|
|
131 9D-1 -0.24620 0.00000 0.30696 -0.14706 0.00000
|
|
132 9D+2 0.22943 0.00000 -0.29587 0.24535 0.00000
|
|
133 9D-2 0.00000 -0.17526 0.00000 0.00000 0.29647
|
|
134 10F 0 -0.01058 0.00000 0.01058 -0.01131 0.00000
|
|
135 10F+1 0.00000 -0.00349 0.00000 0.00000 0.00804
|
|
136 10F-1 0.00572 0.00000 0.00027 -0.00882 0.00000
|
|
137 10F+2 -0.01697 0.00000 0.02176 -0.01431 0.00000
|
|
138 10F-2 0.00000 0.00837 0.00000 0.00000 -0.00492
|
|
139 10F+3 0.00000 -0.02286 0.00000 0.00000 0.02762
|
|
140 10F-3 -0.01547 0.00000 0.02375 -0.01517 0.00000
|
|
141 4 H 1S -0.00471 -0.00577 0.00333 0.00088 0.01974
|
|
142 2S -0.13716 0.00346 -0.00200 -0.11939 -0.13731
|
|
143 3S -6.83470 6.44404 -3.72047 -5.79257 -0.81606
|
|
144 4S -1.39936 0.68436 -0.39511 -1.49454 0.64901
|
|
145 5PX 0.02185 -0.01144 0.01998 0.01768 -0.00468
|
|
146 5PY 0.01261 -0.01998 -0.01163 0.01021 0.00602
|
|
147 5PZ -0.00196 0.00297 -0.00171 0.00248 -0.00746
|
|
148 6PX -0.22248 0.16054 -0.16260 -0.18555 -0.03248
|
|
149 6PY -0.12845 0.16260 0.02722 -0.10713 -0.08208
|
|
150 6PZ 0.06368 -0.03008 0.01737 0.03979 0.04591
|
|
151 7PX -2.32397 2.77389 -0.61867 -2.45067 -0.15593
|
|
152 7PY -1.34174 0.61867 -2.05951 -1.41489 1.41468
|
|
153 7PZ 1.69695 -2.04818 1.18252 0.97546 0.63966
|
|
154 8D 0 0.00222 -0.00694 0.00401 -0.00929 0.01298
|
|
155 8D+1 -0.00887 0.01462 -0.00587 -0.00382 -0.00304
|
|
156 8D-1 -0.00512 0.00587 -0.00784 -0.00220 0.00300
|
|
157 8D+2 0.00324 -0.00988 -0.00906 0.00455 0.00812
|
|
158 8D-2 0.00561 -0.00235 0.00988 0.00788 -0.01308
|
|
159 9D 0 0.03645 -0.02600 0.01501 0.15771 -0.13341
|
|
160 9D+1 0.21322 -0.24136 0.11363 0.12736 0.06832
|
|
161 9D-1 0.12310 -0.11363 0.11015 0.07353 -0.00342
|
|
162 9D+2 -0.11471 0.20401 0.05748 -0.12267 -0.08267
|
|
163 9D-2 -0.19869 0.17809 -0.20401 -0.21248 0.15328
|
|
164 10F 0 -0.01058 0.00916 -0.00529 -0.01131 -0.00183
|
|
165 10F+1 -0.00495 -0.00107 -0.00139 0.00764 -0.01028
|
|
166 10F-1 -0.00286 0.00139 0.00268 0.00441 -0.01058
|
|
167 10F+2 0.00849 -0.01305 -0.00084 0.00716 0.00231
|
|
168 10F-2 0.01470 -0.01423 0.01305 0.01240 -0.00092
|
|
169 10F+3 0.00000 0.01143 0.01980 0.00000 -0.01381
|
|
170 10F-3 -0.01547 0.02057 -0.01188 -0.01517 0.00849
|
|
171 5 H 1S -0.00471 0.00577 0.00333 0.00088 -0.01974
|
|
172 2S -0.13716 -0.00346 -0.00200 -0.11939 0.13731
|
|
173 3S -6.83470 -6.44404 -3.72047 -5.79257 0.81606
|
|
174 4S -1.39936 -0.68436 -0.39511 -1.49454 -0.64901
|
|
175 5PX -0.02185 -0.01144 -0.01998 -0.01768 -0.00468
|
|
176 5PY 0.01261 0.01998 -0.01163 0.01021 -0.00602
|
|
177 5PZ -0.00196 -0.00297 -0.00171 0.00248 0.00746
|
|
178 6PX 0.22248 0.16054 0.16260 0.18555 -0.03248
|
|
179 6PY -0.12845 -0.16260 0.02722 -0.10713 0.08208
|
|
180 6PZ 0.06368 0.03008 0.01737 0.03979 -0.04591
|
|
181 7PX 2.32397 2.77389 0.61867 2.45067 -0.15593
|
|
182 7PY -1.34174 -0.61867 -2.05951 -1.41489 -1.41468
|
|
183 7PZ 1.69695 2.04818 1.18252 0.97546 -0.63966
|
|
184 8D 0 0.00222 0.00694 0.00401 -0.00929 -0.01298
|
|
185 8D+1 0.00887 0.01462 0.00587 0.00382 -0.00304
|
|
186 8D-1 -0.00512 -0.00587 -0.00784 -0.00220 -0.00300
|
|
187 8D+2 0.00324 0.00988 -0.00906 0.00455 -0.00812
|
|
188 8D-2 -0.00561 -0.00235 -0.00988 -0.00788 -0.01308
|
|
189 9D 0 0.03645 0.02600 0.01501 0.15771 0.13341
|
|
190 9D+1 -0.21322 -0.24136 -0.11363 -0.12736 0.06832
|
|
191 9D-1 0.12310 0.11363 0.11015 0.07353 0.00342
|
|
192 9D+2 -0.11471 -0.20401 0.05748 -0.12267 0.08267
|
|
193 9D-2 0.19869 0.17809 0.20401 0.21248 0.15328
|
|
194 10F 0 -0.01058 -0.00916 -0.00529 -0.01131 0.00183
|
|
195 10F+1 0.00495 -0.00107 0.00139 -0.00764 -0.01028
|
|
196 10F-1 -0.00286 -0.00139 0.00268 0.00441 0.01058
|
|
197 10F+2 0.00849 0.01305 -0.00084 0.00716 -0.00231
|
|
198 10F-2 -0.01470 -0.01423 -0.01305 -0.01240 -0.00092
|
|
199 10F+3 0.00000 0.01143 -0.01980 0.00000 -0.01381
|
|
200 10F-3 -0.01547 -0.02057 -0.01188 -0.01517 -0.00849
|
|
201 6 H 1S -0.00471 0.00000 -0.00666 -0.00088 0.00000
|
|
202 2S -0.13716 0.00000 0.00400 0.11939 0.00000
|
|
203 3S -6.83470 0.00000 7.44094 5.79257 0.00000
|
|
204 4S -1.39936 0.00000 0.79023 1.49454 0.00000
|
|
205 5PX 0.00000 -0.02316 0.00000 0.00000 -0.01511
|
|
206 5PY 0.02523 0.00000 -0.02298 -0.02041 0.00000
|
|
207 5PZ 0.00196 0.00000 -0.00343 0.00248 0.00000
|
|
208 6PX 0.00000 0.12109 0.00000 0.00000 0.10968
|
|
209 6PY -0.25690 0.00000 0.25442 0.21426 0.00000
|
|
210 6PZ -0.06368 0.00000 0.03473 0.03979 0.00000
|
|
211 7PX 0.00000 -1.70232 0.00000 0.00000 -2.60622
|
|
212 7PY -2.68348 0.00000 3.13108 2.82979 0.00000
|
|
213 7PZ -1.69695 0.00000 2.36503 0.97546 0.00000
|
|
214 8D 0 0.00222 0.00000 -0.00801 0.00929 0.00000
|
|
215 8D+1 0.00000 0.00445 0.00000 0.00000 0.00824
|
|
216 8D-1 0.01025 0.00000 -0.01801 -0.00441 0.00000
|
|
217 8D+2 -0.00648 0.00000 0.00806 0.00910 0.00000
|
|
218 8D-2 0.00000 0.01477 0.00000 0.00000 0.02714
|
|
219 9D 0 0.03645 0.00000 -0.03002 -0.15771 0.00000
|
|
220 9D+1 0.00000 -0.04454 0.00000 0.00000 -0.07424
|
|
221 9D-1 -0.24620 0.00000 0.30696 0.14706 0.00000
|
|
222 9D+2 0.22943 0.00000 -0.29587 -0.24535 0.00000
|
|
223 9D-2 0.00000 -0.17526 0.00000 0.00000 -0.29647
|
|
224 10F 0 0.01058 0.00000 -0.01058 -0.01131 0.00000
|
|
225 10F+1 0.00000 0.00349 0.00000 0.00000 0.00804
|
|
226 10F-1 -0.00572 0.00000 -0.00027 -0.00882 0.00000
|
|
227 10F+2 0.01697 0.00000 -0.02176 -0.01431 0.00000
|
|
228 10F-2 0.00000 -0.00837 0.00000 0.00000 -0.00492
|
|
229 10F+3 0.00000 0.02286 0.00000 0.00000 0.02762
|
|
230 10F-3 0.01547 0.00000 -0.02375 -0.01517 0.00000
|
|
231 7 H 1S -0.00471 0.00577 0.00333 -0.00088 0.01974
|
|
232 2S -0.13716 -0.00346 -0.00200 0.11939 -0.13731
|
|
233 3S -6.83470 -6.44404 -3.72047 5.79257 -0.81606
|
|
234 4S -1.39936 -0.68436 -0.39511 1.49454 0.64901
|
|
235 5PX 0.02185 0.01144 0.01998 -0.01768 -0.00468
|
|
236 5PY -0.01261 -0.01998 0.01163 0.01021 -0.00602
|
|
237 5PZ 0.00196 0.00297 0.00171 0.00248 0.00746
|
|
238 6PX -0.22248 -0.16054 -0.16260 0.18555 -0.03248
|
|
239 6PY 0.12845 0.16260 -0.02722 -0.10713 0.08208
|
|
240 6PZ -0.06368 -0.03008 -0.01737 0.03979 -0.04591
|
|
241 7PX -2.32397 -2.77389 -0.61867 2.45067 -0.15593
|
|
242 7PY 1.34174 0.61867 2.05951 -1.41489 -1.41468
|
|
243 7PZ -1.69695 -2.04818 -1.18252 0.97546 -0.63966
|
|
244 8D 0 0.00222 0.00694 0.00401 0.00929 0.01298
|
|
245 8D+1 0.00887 0.01462 0.00587 -0.00382 0.00304
|
|
246 8D-1 -0.00512 -0.00587 -0.00784 0.00220 0.00300
|
|
247 8D+2 0.00324 0.00988 -0.00906 -0.00455 0.00812
|
|
248 8D-2 -0.00561 -0.00235 -0.00988 0.00788 0.01308
|
|
249 9D 0 0.03645 0.02600 0.01501 -0.15771 -0.13341
|
|
250 9D+1 -0.21322 -0.24136 -0.11363 0.12736 -0.06832
|
|
251 9D-1 0.12310 0.11363 0.11015 -0.07353 -0.00342
|
|
252 9D+2 -0.11471 -0.20401 0.05748 0.12267 -0.08267
|
|
253 9D-2 0.19869 0.17809 0.20401 -0.21248 -0.15328
|
|
254 10F 0 0.01058 0.00916 0.00529 -0.01131 0.00183
|
|
255 10F+1 -0.00495 0.00107 -0.00139 -0.00764 -0.01028
|
|
256 10F-1 0.00286 0.00139 -0.00268 0.00441 0.01058
|
|
257 10F+2 -0.00849 -0.01305 0.00084 0.00716 -0.00231
|
|
258 10F-2 0.01470 0.01423 0.01305 -0.01240 -0.00092
|
|
259 10F+3 0.00000 -0.01143 0.01980 0.00000 -0.01381
|
|
260 10F-3 0.01547 0.02057 0.01188 -0.01517 -0.00849
|
|
261 8 H 1S -0.00471 -0.00577 0.00333 -0.00088 -0.01974
|
|
262 2S -0.13716 0.00346 -0.00200 0.11939 0.13731
|
|
263 3S -6.83470 6.44404 -3.72047 5.79257 0.81606
|
|
264 4S -1.39936 0.68436 -0.39511 1.49454 -0.64901
|
|
265 5PX -0.02185 0.01144 -0.01998 0.01768 -0.00468
|
|
266 5PY -0.01261 0.01998 0.01163 0.01021 0.00602
|
|
267 5PZ 0.00196 -0.00297 0.00171 0.00248 -0.00746
|
|
268 6PX 0.22248 -0.16054 0.16260 -0.18555 -0.03248
|
|
269 6PY 0.12845 -0.16260 -0.02722 -0.10713 -0.08208
|
|
270 6PZ -0.06368 0.03008 -0.01737 0.03979 0.04591
|
|
271 7PX 2.32397 -2.77389 0.61867 -2.45067 -0.15593
|
|
272 7PY 1.34174 -0.61867 2.05951 -1.41489 1.41468
|
|
273 7PZ -1.69695 2.04818 -1.18252 0.97546 0.63966
|
|
274 8D 0 0.00222 -0.00694 0.00401 0.00929 -0.01298
|
|
275 8D+1 -0.00887 0.01462 -0.00587 0.00382 0.00304
|
|
276 8D-1 -0.00512 0.00587 -0.00784 0.00220 -0.00300
|
|
277 8D+2 0.00324 -0.00988 -0.00906 -0.00455 -0.00812
|
|
278 8D-2 0.00561 -0.00235 0.00988 -0.00788 0.01308
|
|
279 9D 0 0.03645 -0.02600 0.01501 -0.15771 0.13341
|
|
280 9D+1 0.21322 -0.24136 0.11363 -0.12736 -0.06832
|
|
281 9D-1 0.12310 -0.11363 0.11015 -0.07353 0.00342
|
|
282 9D+2 -0.11471 0.20401 0.05748 0.12267 0.08267
|
|
283 9D-2 -0.19869 0.17809 -0.20401 0.21248 -0.15328
|
|
284 10F 0 0.01058 -0.00916 0.00529 -0.01131 -0.00183
|
|
285 10F+1 0.00495 0.00107 0.00139 0.00764 -0.01028
|
|
286 10F-1 0.00286 -0.00139 -0.00268 0.00441 -0.01058
|
|
287 10F+2 -0.00849 0.01305 0.00084 0.00716 0.00231
|
|
288 10F-2 -0.01470 0.01423 -0.01305 0.01240 -0.00092
|
|
289 10F+3 0.00000 -0.01143 -0.01980 0.00000 -0.01381
|
|
290 10F-3 0.01547 -0.02057 0.01188 -0.01517 0.00849
|
|
56 57 58 59 60
|
|
(EU)--V (EG)--V (EG)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 1.22538 1.25893 1.25893 1.57457 1.60422
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.01756 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00459 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.44531 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 8.56501 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 7.22949 0.00000
|
|
6 6PX 0.00000 0.05776 0.00000 0.00000 -0.08436
|
|
7 6PY 0.03712 0.00000 -0.05776 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.10090 0.00000
|
|
9 7PX 0.00000 0.10852 0.00000 0.00000 0.07609
|
|
10 7PY 0.16667 0.00000 -0.10852 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.23435 0.00000
|
|
12 8PX 0.00000 5.03023 0.00000 0.00000 6.48882
|
|
13 8PY 0.94025 0.00000 -5.03023 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 3.68156 0.00000
|
|
15 9PX 0.00000 2.11198 0.00000 0.00000 1.43718
|
|
16 9PY 0.67900 0.00000 -2.11198 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.57167 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.03306 0.00000
|
|
19 10D+1 0.00000 -0.00561 0.00000 0.00000 0.00137
|
|
20 10D-1 0.00579 0.00000 0.00561 0.00000 0.00000
|
|
21 10D+2 -0.00493 0.00000 -0.01152 0.00000 0.00000
|
|
22 10D-2 0.00000 0.01152 0.00000 0.00000 0.02703
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.47175 0.00000
|
|
24 11D+1 0.00000 0.14652 0.00000 0.00000 0.55573
|
|
25 11D-1 0.17533 0.00000 -0.14652 0.00000 0.00000
|
|
26 11D+2 0.14579 0.00000 0.00717 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.00717 0.00000 0.00000 -0.67142
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.71929 0.00000
|
|
29 12D+1 0.00000 5.51252 0.00000 0.00000 3.11398
|
|
30 12D-1 1.26918 0.00000 -5.51252 0.00000 0.00000
|
|
31 12D+2 3.88570 0.00000 0.11885 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.11885 0.00000 0.00000 -0.87823
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.01831 0.00000 0.00000 -0.02912
|
|
35 13F-1 -0.01458 0.00000 -0.01831 0.00000 0.00000
|
|
36 13F+2 -0.00929 0.00000 -0.00010 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00010 0.00000 0.00000 -0.04706
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.03768 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.71467 0.00000
|
|
41 14F+1 0.00000 -0.13566 0.00000 0.00000 0.42670
|
|
42 14F-1 0.23336 0.00000 0.13566 0.00000 0.00000
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61 62 63 64 65
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(EG)--V (A2U)--V (EU)--V (EU)--V (A1G)--V
|
|
Eigenvalues -- 1.60422 1.65902 1.66502 1.66502 1.84458
|
|
1 1 C 1S 0.00000 0.00706 0.00000 0.00000 0.01806
|
|
2 2S 0.00000 -0.05866 0.00000 0.00000 -0.01040
|
|
3 3S 0.00000 -2.15020 0.00000 0.00000 -0.25543
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|
4 4S 0.00000 11.07646 0.00000 0.00000 3.31377
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|
5 5S 0.00000 14.70691 0.00000 0.00000 3.36721
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|
6 6PX 0.00000 0.00000 -0.06011 0.00000 0.00000
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|
7 6PY 0.08436 0.00000 0.00000 0.06011 0.00000
|
|
8 6PZ 0.00000 -0.04138 0.00000 0.00000 0.02098
|
|
9 7PX 0.00000 0.00000 0.60990 0.00000 0.00000
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|
10 7PY -0.07609 0.00000 0.00000 -0.60990 0.00000
|
|
11 7PZ 0.00000 0.19415 0.00000 0.00000 0.60854
|
|
12 8PX 0.00000 0.00000 1.01739 0.00000 0.00000
|
|
13 8PY -6.48882 0.00000 0.00000 -1.01739 0.00000
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|
14 8PZ 0.00000 0.05748 0.00000 0.00000 -0.00608
|
|
15 9PX 0.00000 0.00000 0.38311 0.00000 0.00000
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|
16 9PY -1.43718 0.00000 0.00000 -0.38311 0.00000
|
|
17 9PZ 0.00000 -2.88651 0.00000 0.00000 -0.60345
|
|
18 10D 0 0.00000 -0.01130 0.00000 0.00000 0.00780
|
|
19 10D+1 0.00000 0.00000 -0.00134 0.00000 0.00000
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|
20 10D-1 -0.00137 0.00000 0.00000 0.00134 0.00000
|
|
21 10D+2 -0.02703 0.00000 0.00000 0.01454 0.00000
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|
22 10D-2 0.00000 0.00000 -0.01454 0.00000 0.00000
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|
23 11D 0 0.00000 -0.13331 0.00000 0.00000 -0.46765
|
|
24 11D+1 0.00000 0.00000 0.50561 0.00000 0.00000
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|
25 11D-1 -0.55573 0.00000 0.00000 -0.50561 0.00000
|
|
26 11D+2 0.67142 0.00000 0.00000 0.39224 0.00000
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|
27 11D-2 0.00000 0.00000 -0.39224 0.00000 0.00000
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|
28 12D 0 0.00000 0.78453 0.00000 0.00000 -0.35462
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|
29 12D+1 0.00000 0.00000 -0.93983 0.00000 0.00000
|
|
30 12D-1 -3.11398 0.00000 0.00000 0.93983 0.00000
|
|
31 12D+2 0.87823 0.00000 0.00000 -1.05211 0.00000
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|
32 12D-2 0.00000 0.00000 1.05211 0.00000 0.00000
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|
33 13F 0 0.00000 -0.03905 0.00000 0.00000 -0.02166
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|
34 13F+1 0.00000 0.00000 -0.00755 0.00000 0.00000
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|
35 13F-1 0.02912 0.00000 0.00000 0.00755 0.00000
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|
36 13F+2 0.04706 0.00000 0.00000 0.06231 0.00000
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|
37 13F-2 0.00000 0.00000 -0.06231 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 0.00000 -0.05201 0.00000 0.00000 -0.03002
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|
40 14F 0 0.00000 -0.77519 0.00000 0.00000 0.11891
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|
41 14F+1 0.00000 0.00000 -0.14486 0.00000 0.00000
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|
42 14F-1 -0.42670 0.00000 0.00000 0.14486 0.00000
|
|
43 14F+2 0.32081 0.00000 0.00000 -0.33203 0.00000
|
|
44 14F-2 0.00000 0.00000 0.33203 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.74633 0.00000 0.00000 -0.09334
|
|
47 15G 0 0.00000 0.03860 0.00000 0.00000 0.03982
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|
48 15G+1 0.00000 0.00000 0.00598 0.00000 0.00000
|
|
49 15G-1 0.05335 0.00000 0.00000 -0.00598 0.00000
|
|
50 15G+2 0.02868 0.00000 0.00000 -0.01664 0.00000
|
|
51 15G-2 0.00000 0.00000 0.01664 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.09859 0.00000 0.00000 0.03851
|
|
54 15G+4 -0.01692 0.00000 0.00000 0.01851 0.00000
|
|
55 15G-4 0.00000 0.00000 0.01851 0.00000 0.00000
|
|
56 2 C 1S 0.00000 -0.00706 0.00000 0.00000 0.01806
|
|
57 2S 0.00000 0.05866 0.00000 0.00000 -0.01040
|
|
58 3S 0.00000 2.15020 0.00000 0.00000 -0.25543
|
|
59 4S 0.00000 -11.07646 0.00000 0.00000 3.31377
|
|
60 5S 0.00000 -14.70691 0.00000 0.00000 3.36721
|
|
61 6PX 0.00000 0.00000 -0.06011 0.00000 0.00000
|
|
62 6PY -0.08436 0.00000 0.00000 0.06011 0.00000
|
|
63 6PZ 0.00000 -0.04138 0.00000 0.00000 -0.02098
|
|
64 7PX 0.00000 0.00000 0.60990 0.00000 0.00000
|
|
65 7PY 0.07609 0.00000 0.00000 -0.60990 0.00000
|
|
66 7PZ 0.00000 0.19415 0.00000 0.00000 -0.60854
|
|
67 8PX 0.00000 0.00000 1.01739 0.00000 0.00000
|
|
68 8PY 6.48882 0.00000 0.00000 -1.01739 0.00000
|
|
69 8PZ 0.00000 0.05748 0.00000 0.00000 0.00608
|
|
70 9PX 0.00000 0.00000 0.38311 0.00000 0.00000
|
|
71 9PY 1.43718 0.00000 0.00000 -0.38311 0.00000
|
|
72 9PZ 0.00000 -2.88651 0.00000 0.00000 0.60345
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|
73 10D 0 0.00000 0.01130 0.00000 0.00000 0.00780
|
|
74 10D+1 0.00000 0.00000 0.00134 0.00000 0.00000
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|
75 10D-1 -0.00137 0.00000 0.00000 -0.00134 0.00000
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|
76 10D+2 -0.02703 0.00000 0.00000 -0.01454 0.00000
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|
77 10D-2 0.00000 0.00000 0.01454 0.00000 0.00000
|
|
78 11D 0 0.00000 0.13331 0.00000 0.00000 -0.46765
|
|
79 11D+1 0.00000 0.00000 -0.50561 0.00000 0.00000
|
|
80 11D-1 -0.55573 0.00000 0.00000 0.50561 0.00000
|
|
81 11D+2 0.67142 0.00000 0.00000 -0.39224 0.00000
|
|
82 11D-2 0.00000 0.00000 0.39224 0.00000 0.00000
|
|
83 12D 0 0.00000 -0.78453 0.00000 0.00000 -0.35462
|
|
84 12D+1 0.00000 0.00000 0.93983 0.00000 0.00000
|
|
85 12D-1 -3.11398 0.00000 0.00000 -0.93983 0.00000
|
|
86 12D+2 0.87823 0.00000 0.00000 1.05211 0.00000
|
|
87 12D-2 0.00000 0.00000 -1.05211 0.00000 0.00000
|
|
88 13F 0 0.00000 -0.03905 0.00000 0.00000 0.02166
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|
89 13F+1 0.00000 0.00000 -0.00755 0.00000 0.00000
|
|
90 13F-1 -0.02912 0.00000 0.00000 0.00755 0.00000
|
|
91 13F+2 -0.04706 0.00000 0.00000 0.06231 0.00000
|
|
92 13F-2 0.00000 0.00000 -0.06231 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 -0.05201 0.00000 0.00000 0.03002
|
|
95 14F 0 0.00000 -0.77519 0.00000 0.00000 -0.11891
|
|
96 14F+1 0.00000 0.00000 -0.14486 0.00000 0.00000
|
|
97 14F-1 0.42670 0.00000 0.00000 0.14486 0.00000
|
|
98 14F+2 -0.32081 0.00000 0.00000 -0.33203 0.00000
|
|
99 14F-2 0.00000 0.00000 0.33203 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 -0.74633 0.00000 0.00000 0.09334
|
|
102 15G 0 0.00000 -0.03860 0.00000 0.00000 0.03982
|
|
103 15G+1 0.00000 0.00000 -0.00598 0.00000 0.00000
|
|
104 15G-1 0.05335 0.00000 0.00000 0.00598 0.00000
|
|
105 15G+2 0.02868 0.00000 0.00000 0.01664 0.00000
|
|
106 15G-2 0.00000 0.00000 -0.01664 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.09859 0.00000 0.00000 0.03851
|
|
109 15G+4 -0.01692 0.00000 0.00000 -0.01851 0.00000
|
|
110 15G-4 0.00000 0.00000 -0.01851 0.00000 0.00000
|
|
111 3 H 1S -0.04806 0.05284 0.00000 -0.00626 0.00531
|
|
112 2S -0.67363 0.15140 0.00000 -1.13416 0.55575
|
|
113 3S 9.45304 -5.36134 0.00000 2.36684 -2.76067
|
|
114 4S 0.13589 -0.22209 0.00000 0.15010 -0.26894
|
|
115 5PX 0.00000 0.00000 0.00838 0.00000 0.00000
|
|
116 5PY 0.07179 -0.06201 0.00000 0.04934 -0.03272
|
|
117 5PZ 0.03679 -0.02334 0.00000 0.02905 0.00485
|
|
118 6PX 0.00000 0.00000 -0.05169 0.00000 0.00000
|
|
119 6PY -0.55260 0.60278 0.00000 -0.13857 0.11792
|
|
120 6PZ -0.25301 0.23653 0.00000 -0.13502 -0.05250
|
|
121 7PX 0.00000 0.00000 -0.34405 0.00000 0.00000
|
|
122 7PY -3.57737 1.48656 0.00000 -1.18456 0.67324
|
|
123 7PZ -0.26414 0.44927 0.00000 -1.12089 1.17512
|
|
124 8D 0 -0.00084 -0.00216 0.00000 -0.00405 -0.02208
|
|
125 8D+1 0.00000 0.00000 0.01538 0.00000 0.00000
|
|
126 8D-1 0.00729 -0.00833 0.00000 -0.01060 0.00393
|
|
127 8D+2 0.00099 0.01245 0.00000 0.01250 0.00004
|
|
128 8D-2 0.00000 0.00000 -0.01488 0.00000 0.00000
|
|
129 9D 0 -0.20109 0.11091 0.00000 -0.03812 0.14372
|
|
130 9D+1 0.00000 0.00000 -0.13231 0.00000 0.00000
|
|
131 9D-1 0.12690 -0.15517 0.00000 0.29204 -0.14866
|
|
132 9D+2 -0.41993 0.16693 0.00000 -0.29013 0.04936
|
|
133 9D-2 0.00000 0.00000 0.14926 0.00000 0.00000
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|
134 10F 0 0.01007 -0.00743 0.00000 0.02228 -0.01551
|
|
135 10F+1 0.00000 0.00000 0.00550 0.00000 0.00000
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|
136 10F-1 0.03012 -0.00152 0.00000 0.01279 0.01900
|
|
137 10F+2 0.01834 -0.01867 0.00000 0.04626 -0.02647
|
|
138 10F-2 0.00000 0.00000 0.01280 0.00000 0.00000
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|
139 10F+3 0.00000 0.00000 0.00250 0.00000 0.00000
|
|
140 10F-3 0.04032 -0.01129 0.00000 0.03854 -0.00603
|
|
141 4 H 1S 0.02403 0.05284 -0.00542 0.00313 0.00531
|
|
142 2S 0.33681 0.15140 -0.98221 0.56708 0.55575
|
|
143 3S -4.72652 -5.36134 2.04974 -1.18342 -2.76067
|
|
144 4S -0.06795 -0.22209 0.12999 -0.07505 -0.26894
|
|
145 5PX 0.03570 0.05370 -0.03491 0.02499 0.02833
|
|
146 5PY 0.00995 0.03100 -0.02499 0.00605 0.01636
|
|
147 5PZ -0.01839 -0.02334 0.02515 -0.01452 0.00485
|
|
148 6PX -0.25797 -0.52202 0.09100 -0.08239 -0.10212
|
|
149 6PY -0.10579 -0.30139 0.08239 0.00413 -0.05896
|
|
150 6PZ 0.12651 0.23653 -0.11693 0.06751 -0.05250
|
|
151 7PX -1.83610 -1.28740 0.80240 -0.66191 -0.58304
|
|
152 7PY -0.39715 -0.74328 0.66191 -0.03810 -0.33662
|
|
153 7PZ 0.13207 0.44927 -0.97072 0.56045 1.17512
|
|
154 8D 0 0.00042 -0.00216 -0.00351 0.00202 -0.02208
|
|
155 8D+1 0.00504 0.00721 0.01180 0.00207 -0.00340
|
|
156 8D-1 -0.00144 0.00416 -0.00207 -0.01419 -0.00197
|
|
157 8D+2 0.01128 -0.00623 0.00103 0.01428 -0.00002
|
|
158 8D-2 -0.00594 -0.01078 -0.01309 -0.00103 -0.00003
|
|
159 9D 0 0.10055 0.11091 -0.03301 0.01906 0.14372
|
|
160 9D+1 0.03649 0.13439 -0.25211 0.06916 0.12874
|
|
161 9D-1 0.06370 0.07759 -0.06916 0.17225 0.07433
|
|
162 9D+2 -0.18502 -0.08347 0.06100 -0.18447 -0.02468
|
|
163 9D-2 -0.13563 -0.14457 0.25491 -0.06100 -0.04275
|
|
164 10F 0 -0.00503 -0.00743 0.01930 -0.01114 -0.01551
|
|
165 10F+1 0.01454 0.00132 -0.00822 0.00792 -0.01645
|
|
166 10F-1 0.00494 0.00076 -0.00792 -0.00093 -0.00950
|
|
167 10F+2 -0.00495 0.00933 -0.02558 0.00196 0.01324
|
|
168 10F-2 0.01345 0.01617 -0.03150 0.02558 0.02292
|
|
169 10F+3 0.00068 0.00000 -0.00125 -0.00217 0.00000
|
|
170 10F-3 -0.02016 -0.01129 0.03338 -0.01927 -0.00603
|
|
171 5 H 1S 0.02403 0.05284 0.00542 0.00313 0.00531
|
|
172 2S 0.33681 0.15140 0.98221 0.56708 0.55575
|
|
173 3S -4.72652 -5.36134 -2.04974 -1.18342 -2.76067
|
|
174 4S -0.06795 -0.22209 -0.12999 -0.07505 -0.26894
|
|
175 5PX -0.03570 -0.05370 -0.03491 -0.02499 -0.02833
|
|
176 5PY 0.00995 0.03100 0.02499 0.00605 0.01636
|
|
177 5PZ -0.01839 -0.02334 -0.02515 -0.01452 0.00485
|
|
178 6PX 0.25797 0.52202 0.09100 0.08239 0.10212
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|
179 6PY -0.10579 -0.30139 -0.08239 0.00413 -0.05896
|
|
180 6PZ 0.12651 0.23653 0.11693 0.06751 -0.05250
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|
181 7PX 1.83610 1.28740 0.80240 0.66191 0.58304
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|
182 7PY -0.39715 -0.74328 -0.66191 -0.03810 -0.33662
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|
183 7PZ 0.13207 0.44927 0.97072 0.56045 1.17512
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|
184 8D 0 0.00042 -0.00216 0.00351 0.00202 -0.02208
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|
185 8D+1 -0.00504 -0.00721 0.01180 -0.00207 0.00340
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186 8D-1 -0.00144 0.00416 0.00207 -0.01419 -0.00197
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|
187 8D+2 0.01128 -0.00623 -0.00103 0.01428 -0.00002
|
|
188 8D-2 0.00594 0.01078 -0.01309 0.00103 0.00003
|
|
189 9D 0 0.10055 0.11091 0.03301 0.01906 0.14372
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|
190 9D+1 -0.03649 -0.13439 -0.25211 -0.06916 -0.12874
|
|
191 9D-1 0.06370 0.07759 0.06916 0.17225 0.07433
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|
192 9D+2 -0.18502 -0.08347 -0.06100 -0.18447 -0.02468
|
|
193 9D-2 0.13563 0.14457 0.25491 0.06100 0.04275
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|
194 10F 0 -0.00503 -0.00743 -0.01930 -0.01114 -0.01551
|
|
195 10F+1 -0.01454 -0.00132 -0.00822 -0.00792 0.01645
|
|
196 10F-1 0.00494 0.00076 0.00792 -0.00093 -0.00950
|
|
197 10F+2 -0.00495 0.00933 0.02558 0.00196 0.01324
|
|
198 10F-2 -0.01345 -0.01617 -0.03150 -0.02558 -0.02292
|
|
199 10F+3 -0.00068 0.00000 -0.00125 0.00217 0.00000
|
|
200 10F-3 -0.02016 -0.01129 -0.03338 -0.01927 -0.00603
|
|
201 6 H 1S -0.04806 -0.05284 0.00000 0.00626 0.00531
|
|
202 2S -0.67363 -0.15140 0.00000 1.13416 0.55575
|
|
203 3S 9.45304 5.36134 0.00000 -2.36684 -2.76067
|
|
204 4S 0.13589 0.22209 0.00000 -0.15010 -0.26894
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|
205 5PX 0.00000 0.00000 0.00838 0.00000 0.00000
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206 5PY -0.07179 -0.06201 0.00000 0.04934 0.03272
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207 5PZ -0.03679 -0.02334 0.00000 0.02905 -0.00485
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208 6PX 0.00000 0.00000 -0.05169 0.00000 0.00000
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209 6PY 0.55260 0.60278 0.00000 -0.13857 -0.11792
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210 6PZ 0.25301 0.23653 0.00000 -0.13502 0.05250
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211 7PX 0.00000 0.00000 -0.34405 0.00000 0.00000
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212 7PY 3.57737 1.48656 0.00000 -1.18456 -0.67324
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213 7PZ 0.26414 0.44927 0.00000 -1.12089 -1.17512
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214 8D 0 -0.00084 0.00216 0.00000 0.00405 -0.02208
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215 8D+1 0.00000 0.00000 -0.01538 0.00000 0.00000
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216 8D-1 0.00729 0.00833 0.00000 0.01060 0.00393
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217 8D+2 0.00099 -0.01245 0.00000 -0.01250 0.00004
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218 8D-2 0.00000 0.00000 0.01488 0.00000 0.00000
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219 9D 0 -0.20109 -0.11091 0.00000 0.03812 0.14372
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220 9D+1 0.00000 0.00000 0.13231 0.00000 0.00000
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221 9D-1 0.12690 0.15517 0.00000 -0.29204 -0.14866
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222 9D+2 -0.41993 -0.16693 0.00000 0.29013 0.04936
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223 9D-2 0.00000 0.00000 -0.14926 0.00000 0.00000
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224 10F 0 -0.01007 -0.00743 0.00000 0.02228 0.01551
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225 10F+1 0.00000 0.00000 0.00550 0.00000 0.00000
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226 10F-1 -0.03012 -0.00152 0.00000 0.01279 -0.01900
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227 10F+2 -0.01834 -0.01867 0.00000 0.04626 0.02647
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228 10F-2 0.00000 0.00000 0.01280 0.00000 0.00000
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229 10F+3 0.00000 0.00000 0.00250 0.00000 0.00000
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230 10F-3 -0.04032 -0.01129 0.00000 0.03854 0.00603
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|
231 7 H 1S 0.02403 -0.05284 -0.00542 -0.00313 0.00531
|
|
232 2S 0.33681 -0.15140 -0.98221 -0.56708 0.55575
|
|
233 3S -4.72652 5.36134 2.04974 1.18342 -2.76067
|
|
234 4S -0.06795 0.22209 0.12999 0.07505 -0.26894
|
|
235 5PX 0.03570 -0.05370 -0.03491 -0.02499 0.02833
|
|
236 5PY -0.00995 0.03100 0.02499 0.00605 -0.01636
|
|
237 5PZ 0.01839 -0.02334 -0.02515 -0.01452 -0.00485
|
|
238 6PX -0.25797 0.52202 0.09100 0.08239 -0.10212
|
|
239 6PY 0.10579 -0.30139 -0.08239 0.00413 0.05896
|
|
240 6PZ -0.12651 0.23653 0.11693 0.06751 0.05250
|
|
241 7PX -1.83610 1.28740 0.80240 0.66191 -0.58304
|
|
242 7PY 0.39715 -0.74328 -0.66191 -0.03810 0.33662
|
|
243 7PZ -0.13207 0.44927 0.97072 0.56045 -1.17512
|
|
244 8D 0 0.00042 0.00216 -0.00351 -0.00202 -0.02208
|
|
245 8D+1 -0.00504 0.00721 -0.01180 0.00207 0.00340
|
|
246 8D-1 -0.00144 -0.00416 -0.00207 0.01419 -0.00197
|
|
247 8D+2 0.01128 0.00623 0.00103 -0.01428 -0.00002
|
|
248 8D-2 0.00594 -0.01078 0.01309 -0.00103 0.00003
|
|
249 9D 0 0.10055 -0.11091 -0.03301 -0.01906 0.14372
|
|
250 9D+1 -0.03649 0.13439 0.25211 0.06916 -0.12874
|
|
251 9D-1 0.06370 -0.07759 -0.06916 -0.17225 0.07433
|
|
252 9D+2 -0.18502 0.08347 0.06100 0.18447 -0.02468
|
|
253 9D-2 0.13563 -0.14457 -0.25491 -0.06100 0.04275
|
|
254 10F 0 0.00503 -0.00743 -0.01930 -0.01114 0.01551
|
|
255 10F+1 0.01454 -0.00132 -0.00822 -0.00792 -0.01645
|
|
256 10F-1 -0.00494 0.00076 0.00792 -0.00093 0.00950
|
|
257 10F+2 0.00495 0.00933 0.02558 0.00196 -0.01324
|
|
258 10F-2 0.01345 -0.01617 -0.03150 -0.02558 0.02292
|
|
259 10F+3 0.00068 0.00000 -0.00125 0.00217 0.00000
|
|
260 10F-3 0.02016 -0.01129 -0.03338 -0.01927 0.00603
|
|
261 8 H 1S 0.02403 -0.05284 0.00542 -0.00313 0.00531
|
|
262 2S 0.33681 -0.15140 0.98221 -0.56708 0.55575
|
|
263 3S -4.72652 5.36134 -2.04974 1.18342 -2.76067
|
|
264 4S -0.06795 0.22209 -0.12999 0.07505 -0.26894
|
|
265 5PX -0.03570 0.05370 -0.03491 0.02499 -0.02833
|
|
266 5PY -0.00995 0.03100 -0.02499 0.00605 -0.01636
|
|
267 5PZ 0.01839 -0.02334 0.02515 -0.01452 -0.00485
|
|
268 6PX 0.25797 -0.52202 0.09100 -0.08239 0.10212
|
|
269 6PY 0.10579 -0.30139 0.08239 0.00413 0.05896
|
|
270 6PZ -0.12651 0.23653 -0.11693 0.06751 0.05250
|
|
271 7PX 1.83610 -1.28740 0.80240 -0.66191 0.58304
|
|
272 7PY 0.39715 -0.74328 0.66191 -0.03810 0.33662
|
|
273 7PZ -0.13207 0.44927 -0.97072 0.56045 -1.17512
|
|
274 8D 0 0.00042 0.00216 0.00351 -0.00202 -0.02208
|
|
275 8D+1 0.00504 -0.00721 -0.01180 -0.00207 -0.00340
|
|
276 8D-1 -0.00144 -0.00416 0.00207 0.01419 -0.00197
|
|
277 8D+2 0.01128 0.00623 -0.00103 -0.01428 -0.00002
|
|
278 8D-2 -0.00594 0.01078 0.01309 0.00103 -0.00003
|
|
279 9D 0 0.10055 -0.11091 0.03301 -0.01906 0.14372
|
|
280 9D+1 0.03649 -0.13439 0.25211 -0.06916 0.12874
|
|
281 9D-1 0.06370 -0.07759 0.06916 -0.17225 0.07433
|
|
282 9D+2 -0.18502 0.08347 -0.06100 0.18447 -0.02468
|
|
283 9D-2 -0.13563 0.14457 -0.25491 0.06100 -0.04275
|
|
284 10F 0 0.00503 -0.00743 0.01930 -0.01114 0.01551
|
|
285 10F+1 -0.01454 0.00132 -0.00822 0.00792 0.01645
|
|
286 10F-1 -0.00494 0.00076 -0.00792 -0.00093 0.00950
|
|
287 10F+2 0.00495 0.00933 -0.02558 0.00196 -0.01324
|
|
288 10F-2 -0.01345 0.01617 -0.03150 0.02558 -0.02292
|
|
289 10F+3 -0.00068 0.00000 -0.00125 -0.00217 0.00000
|
|
290 10F-3 0.02016 -0.01129 0.03338 -0.01927 0.00603
|
|
66 67 68 69 70
|
|
(EU)--V (EU)--V (A1U)--V (A2U)--V (EG)--V
|
|
Eigenvalues -- 1.91365 1.91365 1.96594 1.97621 2.02025
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01548 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.02358 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.69149 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -1.10939 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -4.89675 0.00000
|
|
6 6PX 0.00000 -0.14442 0.00000 0.00000 -0.07897
|
|
7 6PY -0.14442 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.13418 0.00000
|
|
9 7PX 0.00000 -0.66847 0.00000 0.00000 -0.62219
|
|
10 7PY -0.66847 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -1.14347 0.00000
|
|
12 8PX 0.00000 7.93815 0.00000 0.00000 5.74365
|
|
13 8PY 7.93815 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 11.07233 0.00000
|
|
15 9PX 0.00000 1.44851 0.00000 0.00000 1.31511
|
|
16 9PY 1.44851 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 3.86684 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.11652 0.00000
|
|
19 10D+1 0.00000 -0.05561 0.00000 0.00000 -0.05776
|
|
20 10D-1 -0.05561 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.06633 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.06633 0.00000 0.00000 0.07624
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.66355 0.00000
|
|
24 11D+1 0.00000 0.35725 0.00000 0.00000 0.21187
|
|
25 11D-1 0.35725 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.68911 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.68911 0.00000 0.00000 -0.35746
|
|
28 12D 0 0.00000 0.00000 0.00000 -3.26185 0.00000
|
|
29 12D+1 0.00000 2.50639 0.00000 0.00000 1.09947
|
|
30 12D-1 2.50639 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.45232 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.45232 0.00000 0.00000 -2.46251
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.01823 0.00000
|
|
34 13F+1 0.00000 -0.00780 0.00000 0.00000 0.01877
|
|
35 13F-1 -0.00780 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.02093 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.02093 0.00000 0.00000 0.01675
|
|
38 13F+3 0.00000 0.00000 -0.02242 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.02085 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.70114 0.00000
|
|
41 14F+1 0.00000 -0.01478 0.00000 0.00000 -0.90148
|
|
42 14F-1 -0.01478 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.55082 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.55082 0.00000 0.00000 -0.60487
|
|
45 14F+3 0.00000 0.00000 1.33642 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.01296 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.14753 0.00000
|
|
48 15G+1 0.00000 -0.06836 0.00000 0.00000 -0.04098
|
|
49 15G-1 -0.06836 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.01228 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.01228 0.00000 0.00000 0.03088
|
|
52 15G+3 0.00000 0.00000 0.15535 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.04580 0.00000
|
|
54 15G+4 0.08956 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.08956 0.00000 0.00000 -0.09095
|
|
56 2 C 1S 0.00000 0.00000 0.00000 -0.01548 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 -0.02358 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 -0.69149 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 1.10939 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 4.89675 0.00000
|
|
61 6PX 0.00000 -0.14442 0.00000 0.00000 0.07897
|
|
62 6PY -0.14442 0.00000 0.00000 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 -0.13418 0.00000
|
|
64 7PX 0.00000 -0.66847 0.00000 0.00000 0.62219
|
|
65 7PY -0.66847 0.00000 0.00000 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 -1.14347 0.00000
|
|
67 8PX 0.00000 7.93815 0.00000 0.00000 -5.74365
|
|
68 8PY 7.93815 0.00000 0.00000 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 11.07233 0.00000
|
|
70 9PX 0.00000 1.44851 0.00000 0.00000 -1.31511
|
|
71 9PY 1.44851 0.00000 0.00000 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 3.86684 0.00000
|
|
73 10D 0 0.00000 0.00000 0.00000 -0.11652 0.00000
|
|
74 10D+1 0.00000 0.05561 0.00000 0.00000 -0.05776
|
|
75 10D-1 0.05561 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 -0.06633 0.00000 0.00000 0.00000 0.00000
|
|
77 10D-2 0.00000 -0.06633 0.00000 0.00000 0.07624
|
|
78 11D 0 0.00000 0.00000 0.00000 0.66355 0.00000
|
|
79 11D+1 0.00000 -0.35725 0.00000 0.00000 0.21187
|
|
80 11D-1 -0.35725 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 0.68911 0.00000 0.00000 0.00000 0.00000
|
|
82 11D-2 0.00000 0.68911 0.00000 0.00000 -0.35746
|
|
83 12D 0 0.00000 0.00000 0.00000 3.26185 0.00000
|
|
84 12D+1 0.00000 -2.50639 0.00000 0.00000 1.09947
|
|
85 12D-1 -2.50639 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 0.45232 0.00000 0.00000 0.00000 0.00000
|
|
87 12D-2 0.00000 0.45232 0.00000 0.00000 -2.46251
|
|
88 13F 0 0.00000 0.00000 0.00000 -0.01823 0.00000
|
|
89 13F+1 0.00000 -0.00780 0.00000 0.00000 -0.01877
|
|
90 13F-1 -0.00780 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 -0.02093 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 -0.02093 0.00000 0.00000 -0.01675
|
|
93 13F+3 0.00000 0.00000 -0.02242 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 -0.02085 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 0.70114 0.00000
|
|
96 14F+1 0.00000 -0.01478 0.00000 0.00000 0.90148
|
|
97 14F-1 -0.01478 0.00000 0.00000 0.00000 0.00000
|
|
98 14F+2 -0.55082 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 -0.55082 0.00000 0.00000 0.60487
|
|
100 14F+3 0.00000 0.00000 1.33642 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.01296 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 0.14753 0.00000
|
|
103 15G+1 0.00000 0.06836 0.00000 0.00000 -0.04098
|
|
104 15G-1 0.06836 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.01228 0.00000 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.01228 0.00000 0.00000 0.03088
|
|
107 15G+3 0.00000 0.00000 -0.15535 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.04580 0.00000
|
|
109 15G+4 -0.08956 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.08956 0.00000 0.00000 -0.09095
|
|
111 3 H 1S 0.05944 0.00000 0.00000 0.00786 0.00000
|
|
112 2S -0.27613 0.00000 0.00000 0.08954 0.00000
|
|
113 3S -7.72292 0.00000 0.00000 -3.08436 0.00000
|
|
114 4S -0.59220 0.00000 0.00000 -0.51409 0.00000
|
|
115 5PX 0.00000 0.01131 -0.01608 0.00000 -0.01697
|
|
116 5PY -0.06962 0.00000 0.00000 -0.01954 0.00000
|
|
117 5PZ -0.00581 0.00000 0.00000 -0.00705 0.00000
|
|
118 6PX 0.00000 -0.04070 0.14930 0.00000 0.11838
|
|
119 6PY 0.85263 0.00000 0.00000 0.17487 0.00000
|
|
120 6PZ 0.21650 0.00000 0.00000 0.10610 0.00000
|
|
121 7PX 0.00000 -1.10904 0.73215 0.00000 0.20065
|
|
122 7PY 2.62123 0.00000 0.00000 1.24945 0.00000
|
|
123 7PZ 0.45360 0.00000 0.00000 -0.07987 0.00000
|
|
124 8D 0 -0.00539 0.00000 0.00000 -0.00400 0.00000
|
|
125 8D+1 0.00000 -0.00852 -0.01572 0.00000 0.00194
|
|
126 8D-1 -0.02865 0.00000 0.00000 -0.00848 0.00000
|
|
127 8D+2 0.01768 0.00000 0.00000 0.00543 0.00000
|
|
128 8D-2 0.00000 -0.01112 -0.00114 0.00000 0.00874
|
|
129 9D 0 0.23380 0.00000 0.00000 0.14279 0.00000
|
|
130 9D+1 0.00000 0.10098 -0.05173 0.00000 0.03803
|
|
131 9D-1 -0.05285 0.00000 0.00000 0.07496 0.00000
|
|
132 9D+2 0.27479 0.00000 0.00000 0.10917 0.00000
|
|
133 9D-2 0.00000 0.13930 -0.36124 0.00000 -0.07934
|
|
134 10F 0 -0.01513 0.00000 0.00000 0.00527 0.00000
|
|
135 10F+1 0.00000 -0.00629 -0.00293 0.00000 -0.00729
|
|
136 10F-1 -0.00662 0.00000 0.00000 -0.02194 0.00000
|
|
137 10F+2 -0.00459 0.00000 0.00000 0.01027 0.00000
|
|
138 10F-2 0.00000 -0.01055 0.04181 0.00000 -0.02467
|
|
139 10F+3 0.00000 0.01020 -0.04915 0.00000 -0.00504
|
|
140 10F-3 -0.00906 0.00000 0.00000 -0.01063 0.00000
|
|
141 4 H 1S -0.02972 -0.05147 0.00000 0.00786 -0.04555
|
|
142 2S 0.13807 0.23914 0.00000 0.08954 0.51536
|
|
143 3S 3.86146 6.68824 0.00000 -3.08436 5.42641
|
|
144 4S 0.29610 0.51286 0.00000 -0.51409 0.22033
|
|
145 5PX -0.03505 -0.04939 0.00804 0.01692 -0.04013
|
|
146 5PY -0.00892 -0.03505 -0.01393 0.00977 -0.01337
|
|
147 5PZ 0.00291 0.00504 0.00000 -0.00705 0.00883
|
|
148 6PX 0.38682 0.62930 -0.07465 -0.15144 0.60358
|
|
149 6PY 0.18263 0.38682 0.12930 -0.08743 0.28013
|
|
150 6PZ -0.10825 -0.18749 0.00000 0.10610 -0.18980
|
|
151 7PX 1.61525 1.68867 -0.36608 -1.08206 0.95832
|
|
152 7PY -0.17647 1.61525 0.63406 -0.62473 0.43744
|
|
153 7PZ -0.22680 -0.39283 0.00000 -0.07987 -1.15115
|
|
154 8D 0 0.00269 0.00467 0.00000 -0.00400 -0.01468
|
|
155 8D+1 -0.00872 -0.02362 0.00786 0.00734 -0.00756
|
|
156 8D-1 -0.01355 -0.00872 -0.01361 0.00424 -0.00548
|
|
157 8D+2 -0.00392 0.01247 -0.00099 -0.00271 0.00949
|
|
158 8D-2 0.01247 0.01048 0.00057 -0.00470 0.02518
|
|
159 9D 0 -0.11690 -0.20248 0.00000 0.14279 0.09709
|
|
160 9D+1 -0.06661 -0.01439 0.02587 -0.06492 -0.18740
|
|
161 9D-1 0.06253 -0.06661 -0.04480 -0.03748 -0.13015
|
|
162 9D+2 0.17317 0.05867 -0.31284 -0.05458 0.01762
|
|
163 9D-2 0.05867 0.24092 0.18062 -0.09454 -0.04883
|
|
164 10F 0 0.00757 0.01310 0.00000 0.00527 0.00474
|
|
165 10F+1 -0.00014 -0.00654 0.00146 0.01900 0.02271
|
|
166 10F-1 -0.00637 -0.00014 -0.00254 0.01097 0.01732
|
|
167 10F+2 -0.00906 0.00258 0.03621 -0.00513 0.00827
|
|
168 10F-2 0.00258 -0.00608 -0.02091 -0.00889 -0.01035
|
|
169 10F+3 0.00884 -0.00510 -0.04915 0.00000 0.00252
|
|
170 10F-3 0.00453 0.00785 0.00000 -0.01063 -0.01854
|
|
171 5 H 1S -0.02972 0.05147 0.00000 0.00786 0.04555
|
|
172 2S 0.13807 -0.23914 0.00000 0.08954 -0.51536
|
|
173 3S 3.86146 -6.68824 0.00000 -3.08436 -5.42641
|
|
174 4S 0.29610 -0.51286 0.00000 -0.51409 -0.22033
|
|
175 5PX 0.03505 -0.04939 0.00804 -0.01692 -0.04013
|
|
176 5PY -0.00892 0.03505 0.01393 0.00977 0.01337
|
|
177 5PZ 0.00291 -0.00504 0.00000 -0.00705 -0.00883
|
|
178 6PX -0.38682 0.62930 -0.07465 0.15144 0.60358
|
|
179 6PY 0.18263 -0.38682 -0.12930 -0.08743 -0.28013
|
|
180 6PZ -0.10825 0.18749 0.00000 0.10610 0.18980
|
|
181 7PX -1.61525 1.68867 -0.36608 1.08206 0.95832
|
|
182 7PY -0.17647 -1.61525 -0.63406 -0.62473 -0.43744
|
|
183 7PZ -0.22680 0.39283 0.00000 -0.07987 1.15115
|
|
184 8D 0 0.00269 -0.00467 0.00000 -0.00400 0.01468
|
|
185 8D+1 0.00872 -0.02362 0.00786 -0.00734 -0.00756
|
|
186 8D-1 -0.01355 0.00872 0.01361 0.00424 0.00548
|
|
187 8D+2 -0.00392 -0.01247 0.00099 -0.00271 -0.00949
|
|
188 8D-2 -0.01247 0.01048 0.00057 0.00470 0.02518
|
|
189 9D 0 -0.11690 0.20248 0.00000 0.14279 -0.09709
|
|
190 9D+1 0.06661 -0.01439 0.02587 0.06492 -0.18740
|
|
191 9D-1 0.06253 0.06661 0.04480 -0.03748 0.13015
|
|
192 9D+2 0.17317 -0.05867 0.31284 -0.05458 -0.01762
|
|
193 9D-2 -0.05867 0.24092 0.18062 0.09454 -0.04883
|
|
194 10F 0 0.00757 -0.01310 0.00000 0.00527 -0.00474
|
|
195 10F+1 0.00014 -0.00654 0.00146 -0.01900 0.02271
|
|
196 10F-1 -0.00637 0.00014 0.00254 0.01097 -0.01732
|
|
197 10F+2 -0.00906 -0.00258 -0.03621 -0.00513 -0.00827
|
|
198 10F-2 -0.00258 -0.00608 -0.02091 0.00889 -0.01035
|
|
199 10F+3 -0.00884 -0.00510 -0.04915 0.00000 0.00252
|
|
200 10F-3 0.00453 -0.00785 0.00000 -0.01063 0.01854
|
|
201 6 H 1S -0.05944 0.00000 0.00000 -0.00786 0.00000
|
|
202 2S 0.27613 0.00000 0.00000 -0.08954 0.00000
|
|
203 3S 7.72292 0.00000 0.00000 3.08436 0.00000
|
|
204 4S 0.59220 0.00000 0.00000 0.51409 0.00000
|
|
205 5PX 0.00000 0.01131 -0.01608 0.00000 0.01697
|
|
206 5PY -0.06962 0.00000 0.00000 -0.01954 0.00000
|
|
207 5PZ -0.00581 0.00000 0.00000 -0.00705 0.00000
|
|
208 6PX 0.00000 -0.04070 0.14930 0.00000 -0.11838
|
|
209 6PY 0.85263 0.00000 0.00000 0.17487 0.00000
|
|
210 6PZ 0.21650 0.00000 0.00000 0.10610 0.00000
|
|
211 7PX 0.00000 -1.10904 0.73215 0.00000 -0.20065
|
|
212 7PY 2.62123 0.00000 0.00000 1.24945 0.00000
|
|
213 7PZ 0.45360 0.00000 0.00000 -0.07987 0.00000
|
|
214 8D 0 0.00539 0.00000 0.00000 0.00400 0.00000
|
|
215 8D+1 0.00000 0.00852 0.01572 0.00000 0.00194
|
|
216 8D-1 0.02865 0.00000 0.00000 0.00848 0.00000
|
|
217 8D+2 -0.01768 0.00000 0.00000 -0.00543 0.00000
|
|
218 8D-2 0.00000 0.01112 0.00114 0.00000 0.00874
|
|
219 9D 0 -0.23380 0.00000 0.00000 -0.14279 0.00000
|
|
220 9D+1 0.00000 -0.10098 0.05173 0.00000 0.03803
|
|
221 9D-1 0.05285 0.00000 0.00000 -0.07496 0.00000
|
|
222 9D+2 -0.27479 0.00000 0.00000 -0.10917 0.00000
|
|
223 9D-2 0.00000 -0.13930 0.36124 0.00000 -0.07934
|
|
224 10F 0 -0.01513 0.00000 0.00000 0.00527 0.00000
|
|
225 10F+1 0.00000 -0.00629 -0.00293 0.00000 0.00729
|
|
226 10F-1 -0.00662 0.00000 0.00000 -0.02194 0.00000
|
|
227 10F+2 -0.00459 0.00000 0.00000 0.01027 0.00000
|
|
228 10F-2 0.00000 -0.01055 0.04181 0.00000 0.02467
|
|
229 10F+3 0.00000 0.01020 -0.04915 0.00000 0.00504
|
|
230 10F-3 -0.00906 0.00000 0.00000 -0.01063 0.00000
|
|
231 7 H 1S 0.02972 -0.05147 0.00000 -0.00786 0.04555
|
|
232 2S -0.13807 0.23914 0.00000 -0.08954 -0.51536
|
|
233 3S -3.86146 6.68824 0.00000 3.08436 -5.42641
|
|
234 4S -0.29610 0.51286 0.00000 0.51409 -0.22033
|
|
235 5PX 0.03505 -0.04939 0.00804 -0.01692 0.04013
|
|
236 5PY -0.00892 0.03505 0.01393 0.00977 -0.01337
|
|
237 5PZ 0.00291 -0.00504 0.00000 -0.00705 0.00883
|
|
238 6PX -0.38682 0.62930 -0.07465 0.15144 -0.60358
|
|
239 6PY 0.18263 -0.38682 -0.12930 -0.08743 0.28013
|
|
240 6PZ -0.10825 0.18749 0.00000 0.10610 -0.18980
|
|
241 7PX -1.61525 1.68867 -0.36608 1.08206 -0.95832
|
|
242 7PY -0.17647 -1.61525 -0.63406 -0.62473 0.43744
|
|
243 7PZ -0.22680 0.39283 0.00000 -0.07987 -1.15115
|
|
244 8D 0 -0.00269 0.00467 0.00000 0.00400 0.01468
|
|
245 8D+1 -0.00872 0.02362 -0.00786 0.00734 -0.00756
|
|
246 8D-1 0.01355 -0.00872 -0.01361 -0.00424 0.00548
|
|
247 8D+2 0.00392 0.01247 -0.00099 0.00271 -0.00949
|
|
248 8D-2 0.01247 -0.01048 -0.00057 -0.00470 0.02518
|
|
249 9D 0 0.11690 -0.20248 0.00000 -0.14279 -0.09709
|
|
250 9D+1 -0.06661 0.01439 -0.02587 -0.06492 -0.18740
|
|
251 9D-1 -0.06253 -0.06661 -0.04480 0.03748 0.13015
|
|
252 9D+2 -0.17317 0.05867 -0.31284 0.05458 -0.01762
|
|
253 9D-2 0.05867 -0.24092 -0.18062 -0.09454 -0.04883
|
|
254 10F 0 0.00757 -0.01310 0.00000 0.00527 0.00474
|
|
255 10F+1 0.00014 -0.00654 0.00146 -0.01900 -0.02271
|
|
256 10F-1 -0.00637 0.00014 0.00254 0.01097 0.01732
|
|
257 10F+2 -0.00906 -0.00258 -0.03621 -0.00513 0.00827
|
|
258 10F-2 -0.00258 -0.00608 -0.02091 0.00889 0.01035
|
|
259 10F+3 -0.00884 -0.00510 -0.04915 0.00000 -0.00252
|
|
260 10F-3 0.00453 -0.00785 0.00000 -0.01063 -0.01854
|
|
261 8 H 1S 0.02972 0.05147 0.00000 -0.00786 -0.04555
|
|
262 2S -0.13807 -0.23914 0.00000 -0.08954 0.51536
|
|
263 3S -3.86146 -6.68824 0.00000 3.08436 5.42641
|
|
264 4S -0.29610 -0.51286 0.00000 0.51409 0.22033
|
|
265 5PX -0.03505 -0.04939 0.00804 0.01692 0.04013
|
|
266 5PY -0.00892 -0.03505 -0.01393 0.00977 0.01337
|
|
267 5PZ 0.00291 0.00504 0.00000 -0.00705 -0.00883
|
|
268 6PX 0.38682 0.62930 -0.07465 -0.15144 -0.60358
|
|
269 6PY 0.18263 0.38682 0.12930 -0.08743 -0.28013
|
|
270 6PZ -0.10825 -0.18749 0.00000 0.10610 0.18980
|
|
271 7PX 1.61525 1.68867 -0.36608 -1.08206 -0.95832
|
|
272 7PY -0.17647 1.61525 0.63406 -0.62473 -0.43744
|
|
273 7PZ -0.22680 -0.39283 0.00000 -0.07987 1.15115
|
|
274 8D 0 -0.00269 -0.00467 0.00000 0.00400 -0.01468
|
|
275 8D+1 0.00872 0.02362 -0.00786 -0.00734 -0.00756
|
|
276 8D-1 0.01355 0.00872 0.01361 -0.00424 -0.00548
|
|
277 8D+2 0.00392 -0.01247 0.00099 0.00271 0.00949
|
|
278 8D-2 -0.01247 -0.01048 -0.00057 0.00470 0.02518
|
|
279 9D 0 0.11690 0.20248 0.00000 -0.14279 0.09709
|
|
280 9D+1 0.06661 0.01439 -0.02587 0.06492 -0.18740
|
|
281 9D-1 -0.06253 0.06661 0.04480 0.03748 -0.13015
|
|
282 9D+2 -0.17317 -0.05867 0.31284 0.05458 0.01762
|
|
283 9D-2 -0.05867 -0.24092 -0.18062 0.09454 -0.04883
|
|
284 10F 0 0.00757 0.01310 0.00000 0.00527 -0.00474
|
|
285 10F+1 -0.00014 -0.00654 0.00146 0.01900 -0.02271
|
|
286 10F-1 -0.00637 -0.00014 -0.00254 0.01097 -0.01732
|
|
287 10F+2 -0.00906 0.00258 0.03621 -0.00513 -0.00827
|
|
288 10F-2 0.00258 -0.00608 -0.02091 -0.00889 0.01035
|
|
289 10F+3 0.00884 -0.00510 -0.04915 0.00000 -0.00252
|
|
290 10F-3 0.00453 0.00785 0.00000 -0.01063 0.01854
|
|
71 72 73 74 75
|
|
(EG)--V (A1G)--V (EG)--V (EG)--V (EU)--V
|
|
Eigenvalues -- 2.02025 2.04059 2.07237 2.07237 2.11595
|
|
1 1 C 1S 0.00000 0.02308 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.08725 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.94538 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 3.51153 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.29717 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.07578 0.00000 0.00000
|
|
7 6PY 0.07897 0.00000 0.00000 0.07578 0.05106
|
|
8 6PZ 0.00000 0.05690 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.20370 0.00000 0.00000
|
|
10 7PY 0.62219 0.00000 0.00000 0.20370 0.42297
|
|
11 7PZ 0.00000 -0.21594 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 5.15488 0.00000 0.00000
|
|
13 8PY -5.74365 0.00000 0.00000 -5.15488 -3.54586
|
|
14 8PZ 0.00000 0.12634 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.29485 0.00000 0.00000
|
|
16 9PY -1.31511 0.00000 0.00000 -0.29485 -1.06134
|
|
17 9PZ 0.00000 0.91691 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.03404 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00500 0.00000 0.00000
|
|
20 10D-1 0.05776 0.00000 0.00000 -0.00500 0.04173
|
|
21 10D+2 -0.07624 0.00000 0.00000 0.01358 -0.01759
|
|
22 10D-2 0.00000 0.00000 -0.01358 0.00000 0.00000
|
|
23 11D 0 0.00000 0.46479 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.12830 0.00000 0.00000
|
|
25 11D-1 -0.21187 0.00000 0.00000 -0.12830 -0.54485
|
|
26 11D+2 0.35746 0.00000 0.00000 0.37023 -0.17971
|
|
27 11D-2 0.00000 0.00000 -0.37023 0.00000 0.00000
|
|
28 12D 0 0.00000 -1.99922 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 1.88724 0.00000 0.00000
|
|
30 12D-1 -1.09947 0.00000 0.00000 -1.88724 -0.37688
|
|
31 12D+2 2.46251 0.00000 0.00000 -0.39223 2.95903
|
|
32 12D-2 0.00000 0.00000 0.39223 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.05932 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00571 0.00000 0.00000
|
|
35 13F-1 -0.01877 0.00000 0.00000 0.00571 0.00530
|
|
36 13F+2 -0.01675 0.00000 0.00000 0.05130 0.00053
|
|
37 13F-2 0.00000 0.00000 -0.05130 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.02745 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.28858 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.51048 0.00000 0.00000
|
|
42 14F-1 0.90148 0.00000 0.00000 0.51048 0.13724
|
|
43 14F+2 0.60487 0.00000 0.00000 -0.82674 0.24453
|
|
44 14F-2 0.00000 0.00000 0.82674 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.73064 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.00013 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.00311 0.00000 0.00000
|
|
49 15G-1 0.04098 0.00000 0.00000 0.00311 0.04009
|
|
50 15G+2 -0.03088 0.00000 0.00000 -0.07216 -0.03114
|
|
51 15G-2 0.00000 0.00000 0.07216 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.04238 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.09095 0.00000 0.00000 -0.09674 -0.01728
|
|
55 15G-4 0.00000 0.00000 -0.09674 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.02308 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 -0.08725 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 -0.94538 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 3.51153 0.00000 0.00000 0.00000
|
|
60 5S 0.00000 0.29717 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 0.07578 0.00000 0.00000
|
|
62 6PY -0.07897 0.00000 0.00000 -0.07578 0.05106
|
|
63 6PZ 0.00000 -0.05690 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.20370 0.00000 0.00000
|
|
65 7PY -0.62219 0.00000 0.00000 -0.20370 0.42297
|
|
66 7PZ 0.00000 0.21594 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 -5.15488 0.00000 0.00000
|
|
68 8PY 5.74365 0.00000 0.00000 5.15488 -3.54586
|
|
69 8PZ 0.00000 -0.12634 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 -0.29485 0.00000 0.00000
|
|
71 9PY 1.31511 0.00000 0.00000 0.29485 -1.06134
|
|
72 9PZ 0.00000 -0.91691 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00000 0.03404 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00500 0.00000 0.00000
|
|
75 10D-1 0.05776 0.00000 0.00000 -0.00500 -0.04173
|
|
76 10D+2 -0.07624 0.00000 0.00000 0.01358 0.01759
|
|
77 10D-2 0.00000 0.00000 -0.01358 0.00000 0.00000
|
|
78 11D 0 0.00000 0.46479 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 0.12830 0.00000 0.00000
|
|
80 11D-1 -0.21187 0.00000 0.00000 -0.12830 0.54485
|
|
81 11D+2 0.35746 0.00000 0.00000 0.37023 0.17971
|
|
82 11D-2 0.00000 0.00000 -0.37023 0.00000 0.00000
|
|
83 12D 0 0.00000 -1.99922 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 1.88724 0.00000 0.00000
|
|
85 12D-1 -1.09947 0.00000 0.00000 -1.88724 0.37688
|
|
86 12D+2 2.46251 0.00000 0.00000 -0.39223 -2.95903
|
|
87 12D-2 0.00000 0.00000 0.39223 0.00000 0.00000
|
|
88 13F 0 0.00000 0.05932 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00571 0.00000 0.00000
|
|
90 13F-1 0.01877 0.00000 0.00000 -0.00571 0.00530
|
|
91 13F+2 0.01675 0.00000 0.00000 -0.05130 0.00053
|
|
92 13F-2 0.00000 0.00000 0.05130 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 -0.02745 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 -0.28858 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 0.51048 0.00000 0.00000
|
|
97 14F-1 -0.90148 0.00000 0.00000 -0.51048 0.13724
|
|
98 14F+2 -0.60487 0.00000 0.00000 0.82674 0.24453
|
|
99 14F-2 0.00000 0.00000 -0.82674 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.73064 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00000 -0.00013 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.00311 0.00000 0.00000
|
|
104 15G-1 0.04098 0.00000 0.00000 0.00311 -0.04009
|
|
105 15G+2 -0.03088 0.00000 0.00000 -0.07216 0.03114
|
|
106 15G-2 0.00000 0.00000 0.07216 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 -0.04238 0.00000 0.00000 0.00000
|
|
109 15G+4 -0.09095 0.00000 0.00000 -0.09674 0.01728
|
|
110 15G-4 0.00000 0.00000 -0.09674 0.00000 0.00000
|
|
111 3 H 1S -0.05260 0.02230 0.00000 0.00014 -0.02139
|
|
112 2S 0.59508 -0.27414 0.00000 -0.39936 0.33734
|
|
113 3S 6.26588 -0.94344 0.00000 5.27934 4.57865
|
|
114 4S 0.25442 -0.01425 0.00000 0.25227 0.44382
|
|
115 5PX 0.00000 0.00000 0.03186 0.00000 0.00000
|
|
116 5PY 0.04786 -0.00551 0.00000 0.01760 0.00699
|
|
117 5PZ 0.01019 -0.03610 0.00000 0.00562 0.04098
|
|
118 6PX 0.00000 0.00000 -0.19252 0.00000 0.00000
|
|
119 6PY -0.76531 0.19528 0.00000 -0.07875 -0.24254
|
|
120 6PZ -0.21917 0.32732 0.00000 -0.05287 -0.37549
|
|
121 7PX 0.00000 0.00000 -1.24897 0.00000 0.00000
|
|
122 7PY -1.21088 -0.09719 0.00000 -2.36756 -0.99348
|
|
123 7PZ -1.32923 0.22558 0.00000 -1.01795 -0.67382
|
|
124 8D 0 -0.01695 -0.00090 0.00000 0.00807 0.00739
|
|
125 8D+1 0.00000 0.00000 -0.01787 0.00000 0.00000
|
|
126 8D-1 0.01072 0.00272 0.00000 0.00662 -0.01201
|
|
127 8D+2 -0.03066 0.02097 0.00000 0.00573 -0.03090
|
|
128 8D-2 0.00000 0.00000 -0.01524 0.00000 0.00000
|
|
129 9D 0 0.11211 -0.05191 0.00000 0.02906 -0.09267
|
|
130 9D+1 0.00000 0.00000 0.21148 0.00000 0.00000
|
|
131 9D-1 0.26254 -0.11263 0.00000 0.31491 0.21746
|
|
132 9D+2 0.03865 -0.11361 0.00000 -0.13247 0.12409
|
|
133 9D-2 0.00000 0.00000 0.39254 0.00000 0.00000
|
|
134 10F 0 0.00547 0.01323 0.00000 0.02291 -0.00005
|
|
135 10F+1 0.00000 0.00000 0.01479 0.00000 0.00000
|
|
136 10F-1 -0.03271 0.01082 0.00000 -0.02966 0.00508
|
|
137 10F+2 0.00558 0.00922 0.00000 0.04525 -0.00769
|
|
138 10F-2 0.00000 0.00000 -0.01220 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.04489 0.00000 0.00000
|
|
140 10F-3 -0.02141 -0.00620 0.00000 -0.00030 -0.00101
|
|
141 4 H 1S 0.02630 0.02230 0.00012 -0.00007 0.01069
|
|
142 2S -0.29754 -0.27414 -0.34586 0.19968 -0.16867
|
|
143 3S -3.13294 -0.94344 4.57204 -2.63967 -2.28933
|
|
144 4S -0.12721 -0.01425 0.21847 -0.12613 -0.22191
|
|
145 5PX 0.01337 0.00477 -0.00523 0.02141 -0.01433
|
|
146 5PY 0.02469 0.00275 -0.02141 -0.01949 0.03181
|
|
147 5PZ -0.00510 -0.03610 0.00486 -0.00281 -0.02049
|
|
148 6PX -0.28013 -0.16912 0.01093 -0.11746 0.02108
|
|
149 6PY -0.28011 -0.09764 0.11746 0.12470 -0.27906
|
|
150 6PZ 0.10958 0.32732 -0.04579 0.02644 0.18775
|
|
151 7PX -0.43744 0.08417 1.46343 -1.56600 -0.22653
|
|
152 7PY -0.45321 0.04859 1.56600 0.34484 -0.60111
|
|
153 7PZ 0.66462 0.22558 -0.88157 0.50898 0.33691
|
|
154 8D 0 0.00847 -0.00090 0.00699 -0.00403 -0.00370
|
|
155 8D+1 0.00548 -0.00236 -0.00943 -0.00487 -0.00190
|
|
156 8D-1 0.00123 -0.00136 0.00487 0.01506 -0.00872
|
|
157 8D+2 -0.01422 -0.01048 0.00412 0.01287 -0.01854
|
|
158 8D-2 -0.00949 -0.01816 -0.00811 -0.00412 -0.00714
|
|
159 9D 0 -0.05606 -0.05191 0.02516 -0.01453 0.04634
|
|
160 9D+1 0.13015 0.09754 -0.18331 0.22793 0.07404
|
|
161 9D-1 0.03711 0.05631 -0.22793 -0.07988 0.08922
|
|
162 9D+2 0.06917 0.05681 -0.11261 -0.32752 0.11712
|
|
163 9D-2 -0.01762 0.09839 0.19749 0.11261 0.00402
|
|
164 10F 0 -0.00273 0.01323 0.01984 -0.01146 0.00003
|
|
165 10F+1 -0.01732 -0.00937 0.02595 -0.00644 0.00582
|
|
166 10F-1 -0.00271 -0.00541 0.00644 -0.01851 -0.00499
|
|
167 10F+2 0.01990 -0.00461 -0.01431 0.02046 0.01007
|
|
168 10F-2 -0.00827 -0.00799 -0.03699 0.01431 -0.01025
|
|
169 10F+3 0.00437 0.00000 -0.02245 -0.03888 -0.00907
|
|
170 10F-3 0.01071 -0.00620 -0.00026 0.00015 0.00050
|
|
171 5 H 1S 0.02630 0.02230 -0.00012 -0.00007 0.01069
|
|
172 2S -0.29754 -0.27414 0.34586 0.19968 -0.16867
|
|
173 3S -3.13294 -0.94344 -4.57204 -2.63967 -2.28933
|
|
174 4S -0.12721 -0.01425 -0.21847 -0.12613 -0.22191
|
|
175 5PX -0.01337 -0.00477 -0.00523 -0.02141 0.01433
|
|
176 5PY 0.02469 0.00275 0.02141 -0.01949 0.03181
|
|
177 5PZ -0.00510 -0.03610 -0.00486 -0.00281 -0.02049
|
|
178 6PX 0.28013 0.16912 0.01093 0.11746 -0.02108
|
|
179 6PY -0.28011 -0.09764 -0.11746 0.12470 -0.27906
|
|
180 6PZ 0.10958 0.32732 0.04579 0.02644 0.18775
|
|
181 7PX 0.43744 -0.08417 1.46343 1.56600 0.22653
|
|
182 7PY -0.45321 0.04859 -1.56600 0.34484 -0.60111
|
|
183 7PZ 0.66462 0.22558 0.88157 0.50898 0.33691
|
|
184 8D 0 0.00847 -0.00090 -0.00699 -0.00403 -0.00370
|
|
185 8D+1 -0.00548 0.00236 -0.00943 0.00487 0.00190
|
|
186 8D-1 0.00123 -0.00136 -0.00487 0.01506 -0.00872
|
|
187 8D+2 -0.01422 -0.01048 -0.00412 0.01287 -0.01854
|
|
188 8D-2 0.00949 0.01816 -0.00811 0.00412 0.00714
|
|
189 9D 0 -0.05606 -0.05191 -0.02516 -0.01453 0.04634
|
|
190 9D+1 -0.13015 -0.09754 -0.18331 -0.22793 -0.07404
|
|
191 9D-1 0.03711 0.05631 0.22793 -0.07988 0.08922
|
|
192 9D+2 0.06917 0.05681 0.11261 -0.32752 0.11712
|
|
193 9D-2 0.01762 -0.09839 0.19749 -0.11261 -0.00402
|
|
194 10F 0 -0.00273 0.01323 -0.01984 -0.01146 0.00003
|
|
195 10F+1 0.01732 0.00937 0.02595 0.00644 -0.00582
|
|
196 10F-1 -0.00271 -0.00541 -0.00644 -0.01851 -0.00499
|
|
197 10F+2 0.01990 -0.00461 0.01431 0.02046 0.01007
|
|
198 10F-2 0.00827 0.00799 -0.03699 -0.01431 0.01025
|
|
199 10F+3 -0.00437 0.00000 -0.02245 0.03888 0.00907
|
|
200 10F-3 0.01071 -0.00620 0.00026 0.00015 0.00050
|
|
201 6 H 1S -0.05260 0.02230 0.00000 0.00014 0.02139
|
|
202 2S 0.59508 -0.27414 0.00000 -0.39936 -0.33734
|
|
203 3S 6.26588 -0.94344 0.00000 5.27934 -4.57865
|
|
204 4S 0.25442 -0.01425 0.00000 0.25227 -0.44382
|
|
205 5PX 0.00000 0.00000 -0.03186 0.00000 0.00000
|
|
206 5PY -0.04786 0.00551 0.00000 -0.01760 0.00699
|
|
207 5PZ -0.01019 0.03610 0.00000 -0.00562 0.04098
|
|
208 6PX 0.00000 0.00000 0.19252 0.00000 0.00000
|
|
209 6PY 0.76531 -0.19528 0.00000 0.07875 -0.24254
|
|
210 6PZ 0.21917 -0.32732 0.00000 0.05287 -0.37549
|
|
211 7PX 0.00000 0.00000 1.24897 0.00000 0.00000
|
|
212 7PY 1.21088 0.09719 0.00000 2.36756 -0.99348
|
|
213 7PZ 1.32923 -0.22558 0.00000 1.01795 -0.67382
|
|
214 8D 0 -0.01695 -0.00090 0.00000 0.00807 -0.00739
|
|
215 8D+1 0.00000 0.00000 -0.01787 0.00000 0.00000
|
|
216 8D-1 0.01072 0.00272 0.00000 0.00662 0.01201
|
|
217 8D+2 -0.03066 0.02097 0.00000 0.00573 0.03090
|
|
218 8D-2 0.00000 0.00000 -0.01524 0.00000 0.00000
|
|
219 9D 0 0.11211 -0.05191 0.00000 0.02906 0.09267
|
|
220 9D+1 0.00000 0.00000 0.21148 0.00000 0.00000
|
|
221 9D-1 0.26254 -0.11263 0.00000 0.31491 -0.21746
|
|
222 9D+2 0.03865 -0.11361 0.00000 -0.13247 -0.12409
|
|
223 9D-2 0.00000 0.00000 0.39254 0.00000 0.00000
|
|
224 10F 0 -0.00547 -0.01323 0.00000 -0.02291 -0.00005
|
|
225 10F+1 0.00000 0.00000 -0.01479 0.00000 0.00000
|
|
226 10F-1 0.03271 -0.01082 0.00000 0.02966 0.00508
|
|
227 10F+2 -0.00558 -0.00922 0.00000 -0.04525 -0.00769
|
|
228 10F-2 0.00000 0.00000 0.01220 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 -0.04489 0.00000 0.00000
|
|
230 10F-3 0.02141 0.00620 0.00000 0.00030 -0.00101
|
|
231 7 H 1S 0.02630 0.02230 -0.00012 -0.00007 -0.01069
|
|
232 2S -0.29754 -0.27414 0.34586 0.19968 0.16867
|
|
233 3S -3.13294 -0.94344 -4.57204 -2.63967 2.28933
|
|
234 4S -0.12721 -0.01425 -0.21847 -0.12613 0.22191
|
|
235 5PX 0.01337 0.00477 0.00523 0.02141 0.01433
|
|
236 5PY -0.02469 -0.00275 -0.02141 0.01949 0.03181
|
|
237 5PZ 0.00510 0.03610 0.00486 0.00281 -0.02049
|
|
238 6PX -0.28013 -0.16912 -0.01093 -0.11746 -0.02108
|
|
239 6PY 0.28011 0.09764 0.11746 -0.12470 -0.27906
|
|
240 6PZ -0.10958 -0.32732 -0.04579 -0.02644 0.18775
|
|
241 7PX -0.43744 0.08417 -1.46343 -1.56600 0.22653
|
|
242 7PY 0.45321 -0.04859 1.56600 -0.34484 -0.60111
|
|
243 7PZ -0.66462 -0.22558 -0.88157 -0.50898 0.33691
|
|
244 8D 0 0.00847 -0.00090 -0.00699 -0.00403 0.00370
|
|
245 8D+1 -0.00548 0.00236 -0.00943 0.00487 -0.00190
|
|
246 8D-1 0.00123 -0.00136 -0.00487 0.01506 0.00872
|
|
247 8D+2 -0.01422 -0.01048 -0.00412 0.01287 0.01854
|
|
248 8D-2 0.00949 0.01816 -0.00811 0.00412 -0.00714
|
|
249 9D 0 -0.05606 -0.05191 -0.02516 -0.01453 -0.04634
|
|
250 9D+1 -0.13015 -0.09754 -0.18331 -0.22793 0.07404
|
|
251 9D-1 0.03711 0.05631 0.22793 -0.07988 -0.08922
|
|
252 9D+2 0.06917 0.05681 0.11261 -0.32752 -0.11712
|
|
253 9D-2 0.01762 -0.09839 0.19749 -0.11261 0.00402
|
|
254 10F 0 0.00273 -0.01323 0.01984 0.01146 0.00003
|
|
255 10F+1 -0.01732 -0.00937 -0.02595 -0.00644 -0.00582
|
|
256 10F-1 0.00271 0.00541 0.00644 0.01851 -0.00499
|
|
257 10F+2 -0.01990 0.00461 -0.01431 -0.02046 0.01007
|
|
258 10F-2 -0.00827 -0.00799 0.03699 0.01431 0.01025
|
|
259 10F+3 0.00437 0.00000 0.02245 -0.03888 0.00907
|
|
260 10F-3 -0.01071 0.00620 -0.00026 -0.00015 0.00050
|
|
261 8 H 1S 0.02630 0.02230 0.00012 -0.00007 -0.01069
|
|
262 2S -0.29754 -0.27414 -0.34586 0.19968 0.16867
|
|
263 3S -3.13294 -0.94344 4.57204 -2.63967 2.28933
|
|
264 4S -0.12721 -0.01425 0.21847 -0.12613 0.22191
|
|
265 5PX -0.01337 -0.00477 0.00523 -0.02141 -0.01433
|
|
266 5PY -0.02469 -0.00275 0.02141 0.01949 0.03181
|
|
267 5PZ 0.00510 0.03610 -0.00486 0.00281 -0.02049
|
|
268 6PX 0.28013 0.16912 -0.01093 0.11746 0.02108
|
|
269 6PY 0.28011 0.09764 -0.11746 -0.12470 -0.27906
|
|
270 6PZ -0.10958 -0.32732 0.04579 -0.02644 0.18775
|
|
271 7PX 0.43744 -0.08417 -1.46343 1.56600 -0.22653
|
|
272 7PY 0.45321 -0.04859 -1.56600 -0.34484 -0.60111
|
|
273 7PZ -0.66462 -0.22558 0.88157 -0.50898 0.33691
|
|
274 8D 0 0.00847 -0.00090 0.00699 -0.00403 0.00370
|
|
275 8D+1 0.00548 -0.00236 -0.00943 -0.00487 0.00190
|
|
276 8D-1 0.00123 -0.00136 0.00487 0.01506 0.00872
|
|
277 8D+2 -0.01422 -0.01048 0.00412 0.01287 0.01854
|
|
278 8D-2 -0.00949 -0.01816 -0.00811 -0.00412 0.00714
|
|
279 9D 0 -0.05606 -0.05191 0.02516 -0.01453 -0.04634
|
|
280 9D+1 0.13015 0.09754 -0.18331 0.22793 -0.07404
|
|
281 9D-1 0.03711 0.05631 -0.22793 -0.07988 -0.08922
|
|
282 9D+2 0.06917 0.05681 -0.11261 -0.32752 -0.11712
|
|
283 9D-2 -0.01762 0.09839 0.19749 0.11261 -0.00402
|
|
284 10F 0 0.00273 -0.01323 -0.01984 0.01146 0.00003
|
|
285 10F+1 0.01732 0.00937 -0.02595 0.00644 0.00582
|
|
286 10F-1 0.00271 0.00541 -0.00644 0.01851 -0.00499
|
|
287 10F+2 -0.01990 0.00461 0.01431 -0.02046 0.01007
|
|
288 10F-2 0.00827 0.00799 0.03699 -0.01431 -0.01025
|
|
289 10F+3 -0.00437 0.00000 0.02245 0.03888 -0.00907
|
|
290 10F-3 -0.01071 0.00620 0.00026 -0.00015 0.00050
|
|
76 77 78 79 80
|
|
(EU)--V (A2G)--V (EG)--V (EG)--V (A2U)--V
|
|
Eigenvalues -- 2.11595 2.13195 2.16437 2.16437 2.20849
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.04657
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.11266
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.87141
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 5.19854
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 4.10431
|
|
6 6PX -0.05106 0.00000 -0.05863 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.05863 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01662
|
|
9 7PX -0.42297 0.00000 -0.52422 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.52422 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.27917
|
|
12 8PX 3.54586 0.00000 3.67604 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 3.67604 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.87995
|
|
15 9PX 1.06134 0.00000 1.95936 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 1.95936 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.01394
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.05811
|
|
19 10D+1 -0.04173 0.00000 -0.00975 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00975 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.00911 0.00000
|
|
22 10D-2 0.01759 0.00000 -0.00911 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.07550
|
|
24 11D+1 0.54485 0.00000 0.53346 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.53346 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.27111 0.00000
|
|
27 11D-2 0.17971 0.00000 0.27111 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 2.08523
|
|
29 12D+1 0.37688 0.00000 -3.42119 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -3.42119 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -1.20039 0.00000
|
|
32 12D-2 -2.95903 0.00000 -1.20039 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.02987
|
|
34 13F+1 -0.00530 0.00000 -0.04568 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.04568 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.01791 0.00000
|
|
37 13F-2 -0.00053 0.00000 -0.01791 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.01189 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.09868
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.15201
|
|
41 14F+1 -0.13724 0.00000 0.67821 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.67821 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.09795 0.00000
|
|
44 14F-2 -0.24453 0.00000 0.09795 0.00000 0.00000
|
|
45 14F+3 0.00000 1.55123 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 1.05203
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.02730
|
|
48 15G+1 -0.04009 0.00000 -0.08142 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.08142 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.00425 0.00000
|
|
51 15G-2 0.03114 0.00000 -0.00425 0.00000 0.00000
|
|
52 15G+3 0.00000 0.16271 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.03543
|
|
54 15G+4 0.00000 0.00000 0.00000 0.03326 0.00000
|
|
55 15G-4 -0.01728 0.00000 -0.03326 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.04657
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.11266
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.87141
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 -5.19854
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 -4.10431
|
|
61 6PX -0.05106 0.00000 0.05863 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.05863 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01662
|
|
64 7PX -0.42297 0.00000 0.52422 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.52422 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.27917
|
|
67 8PX 3.54586 0.00000 -3.67604 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 -3.67604 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 -0.87995
|
|
70 9PX 1.06134 0.00000 -1.95936 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 -1.95936 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 -1.01394
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.05811
|
|
74 10D+1 0.04173 0.00000 -0.00975 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 -0.00975 0.00000
|
|
76 10D+2 0.00000 0.00000 0.00000 -0.00911 0.00000
|
|
77 10D-2 -0.01759 0.00000 -0.00911 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 -0.07550
|
|
79 11D+1 -0.54485 0.00000 0.53346 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.53346 0.00000
|
|
81 11D+2 0.00000 0.00000 0.00000 0.27111 0.00000
|
|
82 11D-2 -0.17971 0.00000 0.27111 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 -2.08523
|
|
84 12D+1 -0.37688 0.00000 -3.42119 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 -3.42119 0.00000
|
|
86 12D+2 0.00000 0.00000 0.00000 -1.20039 0.00000
|
|
87 12D-2 2.95903 0.00000 -1.20039 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 -0.02987
|
|
89 13F+1 -0.00530 0.00000 0.04568 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.04568 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00000 0.01791 0.00000
|
|
92 13F-2 -0.00053 0.00000 0.01791 0.00000 0.00000
|
|
93 13F+3 0.00000 0.01189 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 -0.09868
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 -0.15201
|
|
96 14F+1 -0.13724 0.00000 -0.67821 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 -0.67821 0.00000
|
|
98 14F+2 0.00000 0.00000 0.00000 -0.09795 0.00000
|
|
99 14F-2 -0.24453 0.00000 -0.09795 0.00000 0.00000
|
|
100 14F+3 0.00000 -1.55123 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 1.05203
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.02730
|
|
103 15G+1 0.04009 0.00000 -0.08142 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 -0.08142 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00000 -0.00425 0.00000
|
|
106 15G-2 -0.03114 0.00000 -0.00425 0.00000 0.00000
|
|
107 15G+3 0.00000 0.16271 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 -0.03543
|
|
109 15G+4 0.00000 0.00000 0.00000 0.03326 0.00000
|
|
110 15G-4 0.01728 0.00000 -0.03326 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.00000 0.00000 0.00886 -0.00317
|
|
112 2S 0.00000 0.00000 0.00000 -0.21519 0.77618
|
|
113 3S 0.00000 0.00000 0.00000 -1.11701 -1.50470
|
|
114 4S 0.00000 0.00000 0.00000 -0.66722 -0.01966
|
|
115 5PX -0.04008 -0.00067 -0.02974 0.00000 0.00000
|
|
116 5PY 0.00000 0.00000 0.00000 -0.00454 -0.03552
|
|
117 5PZ 0.00000 0.00000 0.00000 -0.02380 -0.00709
|
|
118 6PX 0.29123 0.01503 0.24338 0.00000 0.00000
|
|
119 6PY 0.00000 0.00000 0.00000 0.13080 0.00844
|
|
120 6PZ 0.00000 0.00000 0.00000 0.17323 -0.03586
|
|
121 7PX 0.47033 0.95674 0.19852 0.00000 0.00000
|
|
122 7PY 0.00000 0.00000 0.00000 0.12812 0.97799
|
|
123 7PZ 0.00000 0.00000 0.00000 0.95827 -0.34773
|
|
124 8D 0 0.00000 0.00000 0.00000 0.02380 0.00263
|
|
125 8D+1 0.00763 0.00167 -0.00906 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00188 -0.00303
|
|
127 8D+2 0.00000 0.00000 0.00000 -0.00472 -0.01961
|
|
128 8D-2 0.01442 0.00722 0.01340 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 -0.09772 0.10304
|
|
130 9D+1 -0.04648 -0.19723 0.09143 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 -0.04015 0.05534
|
|
132 9D+2 0.00000 0.00000 0.00000 0.19601 0.24397
|
|
133 9D-2 -0.11479 -0.45876 -0.01772 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.01484 -0.01311
|
|
135 10F+1 0.00835 0.00506 -0.00716 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 -0.01236 -0.03249
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00895 -0.01211
|
|
138 10F-2 -0.01599 0.04940 -0.01231 0.00000 0.00000
|
|
139 10F+3 0.01047 -0.05868 0.03417 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 -0.00976 -0.00843
|
|
141 4 H 1S -0.01852 0.00000 -0.00768 -0.00443 -0.00317
|
|
142 2S 0.29214 0.00000 0.18636 0.10759 0.77618
|
|
143 3S 3.96523 0.00000 0.96736 0.55850 -1.50470
|
|
144 4S 0.38436 0.00000 0.57783 0.33361 -0.01966
|
|
145 5PX -0.01526 0.00033 -0.01084 0.01091 0.03076
|
|
146 5PY 0.01433 -0.00058 0.01091 -0.02344 0.01776
|
|
147 5PZ 0.03549 0.00000 0.02061 0.01190 -0.00709
|
|
148 6PX 0.25471 -0.00751 0.15895 -0.04875 -0.00731
|
|
149 6PY -0.02108 0.01301 -0.04875 0.21523 -0.00422
|
|
150 6PZ -0.32519 0.00000 -0.15002 -0.08661 -0.03586
|
|
151 7PX 0.86269 -0.47837 0.14572 -0.03049 -0.84696
|
|
152 7PY 0.22653 0.82856 -0.03049 0.18092 -0.48899
|
|
153 7PZ -0.58354 0.00000 -0.82989 -0.47914 -0.34773
|
|
154 8D 0 0.00640 0.00000 -0.02061 -0.01190 0.00263
|
|
155 8D+1 0.01091 -0.00084 -0.00086 0.00473 0.00262
|
|
156 8D-1 0.00190 0.00145 0.00473 -0.00632 0.00152
|
|
157 8D+2 0.00714 0.00626 -0.00784 0.00887 0.00980
|
|
158 8D-2 0.02678 -0.00361 -0.00019 -0.00784 0.01698
|
|
159 9D 0 -0.08026 0.00000 0.08463 0.04886 0.10304
|
|
160 9D+1 -0.17471 0.09862 -0.00726 -0.05698 -0.04793
|
|
161 9D-1 -0.07404 -0.17081 -0.05698 0.05853 -0.02767
|
|
162 9D+2 -0.00402 -0.39729 0.09255 0.03571 -0.12198
|
|
163 9D-2 -0.12176 0.22938 0.14258 0.09255 -0.21128
|
|
164 10F 0 -0.00004 0.00000 -0.01285 -0.00742 -0.01311
|
|
165 10F+1 -0.00172 -0.00253 -0.01106 -0.00225 0.02814
|
|
166 10F-1 -0.00582 0.00438 -0.00225 -0.00846 0.01624
|
|
167 10F+2 0.01025 0.04278 0.00920 -0.00699 0.00606
|
|
168 10F-2 0.00177 -0.02470 0.00363 0.00920 0.01049
|
|
169 10F+3 -0.00524 -0.05868 -0.01709 0.02959 0.00000
|
|
170 10F-3 -0.00087 0.00000 0.00845 0.00488 -0.00843
|
|
171 5 H 1S 0.01852 0.00000 0.00768 -0.00443 -0.00317
|
|
172 2S -0.29214 0.00000 -0.18636 0.10759 0.77618
|
|
173 3S -3.96523 0.00000 -0.96736 0.55850 -1.50470
|
|
174 4S -0.38436 0.00000 -0.57783 0.33361 -0.01966
|
|
175 5PX -0.01526 0.00033 -0.01084 -0.01091 -0.03076
|
|
176 5PY -0.01433 0.00058 -0.01091 -0.02344 0.01776
|
|
177 5PZ -0.03549 0.00000 -0.02061 0.01190 -0.00709
|
|
178 6PX 0.25471 -0.00751 0.15895 0.04875 0.00731
|
|
179 6PY 0.02108 -0.01301 0.04875 0.21523 -0.00422
|
|
180 6PZ 0.32519 0.00000 0.15002 -0.08661 -0.03586
|
|
181 7PX 0.86269 -0.47837 0.14572 0.03049 0.84696
|
|
182 7PY -0.22653 -0.82856 0.03049 0.18092 -0.48899
|
|
183 7PZ 0.58354 0.00000 0.82989 -0.47914 -0.34773
|
|
184 8D 0 -0.00640 0.00000 0.02061 -0.01190 0.00263
|
|
185 8D+1 0.01091 -0.00084 -0.00086 -0.00473 -0.00262
|
|
186 8D-1 -0.00190 -0.00145 -0.00473 -0.00632 0.00152
|
|
187 8D+2 -0.00714 -0.00626 0.00784 0.00887 0.00980
|
|
188 8D-2 0.02678 -0.00361 -0.00019 0.00784 -0.01698
|
|
189 9D 0 0.08026 0.00000 -0.08463 0.04886 0.10304
|
|
190 9D+1 -0.17471 0.09862 -0.00726 0.05698 0.04793
|
|
191 9D-1 0.07404 0.17081 0.05698 0.05853 -0.02767
|
|
192 9D+2 0.00402 0.39729 -0.09255 0.03571 -0.12198
|
|
193 9D-2 -0.12176 0.22938 0.14258 -0.09255 0.21128
|
|
194 10F 0 0.00004 0.00000 0.01285 -0.00742 -0.01311
|
|
195 10F+1 -0.00172 -0.00253 -0.01106 0.00225 -0.02814
|
|
196 10F-1 0.00582 -0.00438 0.00225 -0.00846 0.01624
|
|
197 10F+2 -0.01025 -0.04278 -0.00920 -0.00699 0.00606
|
|
198 10F-2 0.00177 -0.02470 0.00363 -0.00920 -0.01049
|
|
199 10F+3 -0.00524 -0.05868 -0.01709 -0.02959 0.00000
|
|
200 10F-3 0.00087 0.00000 -0.00845 0.00488 -0.00843
|
|
201 6 H 1S 0.00000 0.00000 0.00000 0.00886 0.00317
|
|
202 2S 0.00000 0.00000 0.00000 -0.21519 -0.77618
|
|
203 3S 0.00000 0.00000 0.00000 -1.11701 1.50470
|
|
204 4S 0.00000 0.00000 0.00000 -0.66722 0.01966
|
|
205 5PX -0.04008 0.00067 0.02974 0.00000 0.00000
|
|
206 5PY 0.00000 0.00000 0.00000 0.00454 -0.03552
|
|
207 5PZ 0.00000 0.00000 0.00000 0.02380 -0.00709
|
|
208 6PX 0.29123 -0.01503 -0.24338 0.00000 0.00000
|
|
209 6PY 0.00000 0.00000 0.00000 -0.13080 0.00844
|
|
210 6PZ 0.00000 0.00000 0.00000 -0.17323 -0.03586
|
|
211 7PX 0.47033 -0.95674 -0.19852 0.00000 0.00000
|
|
212 7PY 0.00000 0.00000 0.00000 -0.12812 0.97799
|
|
213 7PZ 0.00000 0.00000 0.00000 -0.95827 -0.34773
|
|
214 8D 0 0.00000 0.00000 0.00000 0.02380 -0.00263
|
|
215 8D+1 -0.00763 0.00167 -0.00906 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00188 0.00303
|
|
217 8D+2 0.00000 0.00000 0.00000 -0.00472 0.01961
|
|
218 8D-2 -0.01442 0.00722 0.01340 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 -0.09772 -0.10304
|
|
220 9D+1 0.04648 -0.19723 0.09143 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 0.00000 -0.04015 -0.05534
|
|
222 9D+2 0.00000 0.00000 0.00000 0.19601 -0.24397
|
|
223 9D-2 0.11479 -0.45876 -0.01772 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 -0.01484 -0.01311
|
|
225 10F+1 0.00835 -0.00506 0.00716 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.01236 -0.03249
|
|
227 10F+2 0.00000 0.00000 0.00000 -0.00895 -0.01211
|
|
228 10F-2 -0.01599 -0.04940 0.01231 0.00000 0.00000
|
|
229 10F+3 0.01047 0.05868 -0.03417 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00976 -0.00843
|
|
231 7 H 1S -0.01852 0.00000 0.00768 -0.00443 0.00317
|
|
232 2S 0.29214 0.00000 -0.18636 0.10759 -0.77618
|
|
233 3S 3.96523 0.00000 -0.96736 0.55850 1.50470
|
|
234 4S 0.38436 0.00000 -0.57783 0.33361 0.01966
|
|
235 5PX -0.01526 -0.00033 0.01084 0.01091 -0.03076
|
|
236 5PY -0.01433 -0.00058 0.01091 0.02344 0.01776
|
|
237 5PZ -0.03549 0.00000 0.02061 -0.01190 -0.00709
|
|
238 6PX 0.25471 0.00751 -0.15895 -0.04875 0.00731
|
|
239 6PY 0.02108 0.01301 -0.04875 -0.21523 -0.00422
|
|
240 6PZ 0.32519 0.00000 -0.15002 0.08661 -0.03586
|
|
241 7PX 0.86269 0.47837 -0.14572 -0.03049 0.84696
|
|
242 7PY -0.22653 0.82856 -0.03049 -0.18092 -0.48899
|
|
243 7PZ 0.58354 0.00000 -0.82989 0.47914 -0.34773
|
|
244 8D 0 0.00640 0.00000 0.02061 -0.01190 -0.00263
|
|
245 8D+1 -0.01091 -0.00084 -0.00086 -0.00473 0.00262
|
|
246 8D-1 0.00190 -0.00145 -0.00473 -0.00632 -0.00152
|
|
247 8D+2 0.00714 -0.00626 0.00784 0.00887 -0.00980
|
|
248 8D-2 -0.02678 -0.00361 -0.00019 0.00784 0.01698
|
|
249 9D 0 -0.08026 0.00000 -0.08463 0.04886 -0.10304
|
|
250 9D+1 0.17471 0.09862 -0.00726 0.05698 -0.04793
|
|
251 9D-1 -0.07404 0.17081 0.05698 0.05853 0.02767
|
|
252 9D+2 -0.00402 0.39729 -0.09255 0.03571 0.12198
|
|
253 9D-2 0.12176 0.22938 0.14258 -0.09255 -0.21128
|
|
254 10F 0 0.00004 0.00000 -0.01285 0.00742 -0.01311
|
|
255 10F+1 -0.00172 0.00253 0.01106 -0.00225 -0.02814
|
|
256 10F-1 0.00582 0.00438 -0.00225 0.00846 0.01624
|
|
257 10F+2 -0.01025 0.04278 0.00920 0.00699 0.00606
|
|
258 10F-2 0.00177 0.02470 -0.00363 0.00920 -0.01049
|
|
259 10F+3 -0.00524 0.05868 0.01709 0.02959 0.00000
|
|
260 10F-3 0.00087 0.00000 0.00845 -0.00488 -0.00843
|
|
261 8 H 1S 0.01852 0.00000 -0.00768 -0.00443 0.00317
|
|
262 2S -0.29214 0.00000 0.18636 0.10759 -0.77618
|
|
263 3S -3.96523 0.00000 0.96736 0.55850 1.50470
|
|
264 4S -0.38436 0.00000 0.57783 0.33361 0.01966
|
|
265 5PX -0.01526 -0.00033 0.01084 -0.01091 0.03076
|
|
266 5PY 0.01433 0.00058 -0.01091 0.02344 0.01776
|
|
267 5PZ 0.03549 0.00000 -0.02061 -0.01190 -0.00709
|
|
268 6PX 0.25471 0.00751 -0.15895 0.04875 -0.00731
|
|
269 6PY -0.02108 -0.01301 0.04875 -0.21523 -0.00422
|
|
270 6PZ -0.32519 0.00000 0.15002 0.08661 -0.03586
|
|
271 7PX 0.86269 0.47837 -0.14572 0.03049 -0.84696
|
|
272 7PY 0.22653 -0.82856 0.03049 -0.18092 -0.48899
|
|
273 7PZ -0.58354 0.00000 0.82989 0.47914 -0.34773
|
|
274 8D 0 -0.00640 0.00000 -0.02061 -0.01190 -0.00263
|
|
275 8D+1 -0.01091 -0.00084 -0.00086 0.00473 -0.00262
|
|
276 8D-1 -0.00190 0.00145 0.00473 -0.00632 -0.00152
|
|
277 8D+2 -0.00714 0.00626 -0.00784 0.00887 -0.00980
|
|
278 8D-2 -0.02678 -0.00361 -0.00019 -0.00784 -0.01698
|
|
279 9D 0 0.08026 0.00000 0.08463 0.04886 -0.10304
|
|
280 9D+1 0.17471 0.09862 -0.00726 -0.05698 0.04793
|
|
281 9D-1 0.07404 -0.17081 -0.05698 0.05853 0.02767
|
|
282 9D+2 0.00402 -0.39729 0.09255 0.03571 0.12198
|
|
283 9D-2 0.12176 0.22938 0.14258 0.09255 0.21128
|
|
284 10F 0 -0.00004 0.00000 0.01285 0.00742 -0.01311
|
|
285 10F+1 -0.00172 0.00253 0.01106 0.00225 0.02814
|
|
286 10F-1 -0.00582 -0.00438 0.00225 0.00846 0.01624
|
|
287 10F+2 0.01025 -0.04278 -0.00920 0.00699 0.00606
|
|
288 10F-2 0.00177 0.02470 -0.00363 -0.00920 0.01049
|
|
289 10F+3 -0.00524 0.05868 0.01709 -0.02959 0.00000
|
|
290 10F-3 -0.00087 0.00000 -0.00845 -0.00488 -0.00843
|
|
81 82 83 84 85
|
|
(EU)--V (EU)--V (A1U)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 2.25517 2.25517 2.29475 2.32032 2.32032
|
|
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 -0.01299 0.00000 0.00000 -0.08597
|
|
7 6PY -0.01299 0.00000 0.00000 0.08597 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.34695 0.00000 0.00000 0.03547
|
|
10 7PY 0.34695 0.00000 0.00000 -0.03547 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -1.42121 0.00000 0.00000 4.82743
|
|
13 8PY -1.42121 0.00000 0.00000 -4.82743 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -1.32645 0.00000 0.00000 1.68755
|
|
16 9PY -1.32645 0.00000 0.00000 -1.68755 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 -0.04205 0.00000 0.00000 0.02277
|
|
20 10D-1 -0.04205 0.00000 0.00000 -0.02277 0.00000
|
|
21 10D+2 -0.02137 0.00000 0.00000 0.01779 0.00000
|
|
22 10D-2 0.00000 -0.02137 0.00000 0.00000 -0.01779
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.56410 0.00000 0.00000 0.35395
|
|
25 11D-1 0.56410 0.00000 0.00000 -0.35395 0.00000
|
|
26 11D+2 -0.33528 0.00000 0.00000 0.52716 0.00000
|
|
27 11D-2 0.00000 -0.33528 0.00000 0.00000 -0.52716
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.15055 0.00000 0.00000 -0.13985
|
|
30 12D-1 0.15055 0.00000 0.00000 0.13985 0.00000
|
|
31 12D+2 2.89697 0.00000 0.00000 0.11532 0.00000
|
|
32 12D-2 0.00000 2.89697 0.00000 0.00000 -0.11532
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.03482 0.00000 0.00000 -0.01577
|
|
35 13F-1 -0.03482 0.00000 0.00000 0.01577 0.00000
|
|
36 13F+2 -0.01470 0.00000 0.00000 0.05969 0.00000
|
|
37 13F-2 0.00000 -0.01470 0.00000 0.00000 -0.05969
|
|
38 13F+3 0.00000 0.00000 0.03606 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 0.97230 0.00000 0.00000 -0.53838
|
|
42 14F-1 0.97230 0.00000 0.00000 0.53838 0.00000
|
|
43 14F+2 -0.42697 0.00000 0.00000 -0.87117 0.00000
|
|
44 14F-2 0.00000 -0.42697 0.00000 0.00000 0.87117
|
|
45 14F+3 0.00000 0.00000 0.35706 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 0.02180 0.00000 0.00000 -0.01117
|
|
49 15G-1 0.02180 0.00000 0.00000 0.01117 0.00000
|
|
50 15G+2 -0.09018 0.00000 0.00000 -0.04930 0.00000
|
|
51 15G-2 0.00000 -0.09018 0.00000 0.00000 0.04930
|
|
52 15G+3 0.00000 0.00000 0.04192 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.06951 0.00000 0.00000 -0.06168 0.00000
|
|
55 15G-4 0.00000 0.06951 0.00000 0.00000 -0.06168
|
|
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 -0.01299 0.00000 0.00000 -0.08597
|
|
62 6PY -0.01299 0.00000 0.00000 0.08597 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.34695 0.00000 0.00000 0.03547
|
|
65 7PY 0.34695 0.00000 0.00000 -0.03547 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 -1.42121 0.00000 0.00000 4.82743
|
|
68 8PY -1.42121 0.00000 0.00000 -4.82743 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 -1.32645 0.00000 0.00000 1.68755
|
|
71 9PY -1.32645 0.00000 0.00000 -1.68755 0.00000
|
|
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 0.04205 0.00000 0.00000 -0.02277
|
|
75 10D-1 0.04205 0.00000 0.00000 0.02277 0.00000
|
|
76 10D+2 0.02137 0.00000 0.00000 -0.01779 0.00000
|
|
77 10D-2 0.00000 0.02137 0.00000 0.00000 0.01779
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 -0.56410 0.00000 0.00000 -0.35395
|
|
80 11D-1 -0.56410 0.00000 0.00000 0.35395 0.00000
|
|
81 11D+2 0.33528 0.00000 0.00000 -0.52716 0.00000
|
|
82 11D-2 0.00000 0.33528 0.00000 0.00000 0.52716
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 -0.15055 0.00000 0.00000 0.13985
|
|
85 12D-1 -0.15055 0.00000 0.00000 -0.13985 0.00000
|
|
86 12D+2 -2.89697 0.00000 0.00000 -0.11532 0.00000
|
|
87 12D-2 0.00000 -2.89697 0.00000 0.00000 0.11532
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 -0.03482 0.00000 0.00000 -0.01577
|
|
90 13F-1 -0.03482 0.00000 0.00000 0.01577 0.00000
|
|
91 13F+2 -0.01470 0.00000 0.00000 0.05969 0.00000
|
|
92 13F-2 0.00000 -0.01470 0.00000 0.00000 -0.05969
|
|
93 13F+3 0.00000 0.00000 0.03606 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.97230 0.00000 0.00000 -0.53838
|
|
97 14F-1 0.97230 0.00000 0.00000 0.53838 0.00000
|
|
98 14F+2 -0.42697 0.00000 0.00000 -0.87117 0.00000
|
|
99 14F-2 0.00000 -0.42697 0.00000 0.00000 0.87117
|
|
100 14F+3 0.00000 0.00000 0.35706 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 -0.02180 0.00000 0.00000 0.01117
|
|
104 15G-1 -0.02180 0.00000 0.00000 -0.01117 0.00000
|
|
105 15G+2 0.09018 0.00000 0.00000 0.04930 0.00000
|
|
106 15G-2 0.00000 0.09018 0.00000 0.00000 -0.04930
|
|
107 15G+3 0.00000 0.00000 -0.04192 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.06951 0.00000 0.00000 0.06168 0.00000
|
|
110 15G-4 0.00000 -0.06951 0.00000 0.00000 0.06168
|
|
111 3 H 1S -0.00113 0.00000 0.00000 0.00215 0.00000
|
|
112 2S 0.20378 0.00000 0.00000 -0.48026 0.00000
|
|
113 3S 1.95941 0.00000 0.00000 5.22745 0.00000
|
|
114 4S 0.63376 0.00000 0.00000 1.41354 0.00000
|
|
115 5PX 0.00000 0.01715 0.04415 0.00000 0.01825
|
|
116 5PY 0.00014 0.00000 0.00000 0.01100 0.00000
|
|
117 5PZ 0.00656 0.00000 0.00000 -0.00820 0.00000
|
|
118 6PX 0.00000 -0.10408 -0.33575 0.00000 -0.13258
|
|
119 6PY -0.10407 0.00000 0.00000 0.06246 0.00000
|
|
120 6PZ -0.03185 0.00000 0.00000 0.13592 0.00000
|
|
121 7PX 0.00000 -0.43195 0.49680 0.00000 -0.79814
|
|
122 7PY 0.75267 0.00000 0.00000 -2.29504 0.00000
|
|
123 7PZ -1.26029 0.00000 0.00000 -2.16895 0.00000
|
|
124 8D 0 -0.03947 0.00000 0.00000 0.01325 0.00000
|
|
125 8D+1 0.00000 -0.01904 0.04973 0.00000 -0.03011
|
|
126 8D-1 0.00385 0.00000 0.00000 -0.03469 0.00000
|
|
127 8D+2 0.00006 0.00000 0.00000 -0.00253 0.00000
|
|
128 8D-2 0.00000 -0.00830 0.01152 0.00000 0.00510
|
|
129 9D 0 0.61365 0.00000 0.00000 -0.03483 0.00000
|
|
130 9D+1 0.00000 0.10835 -0.42000 0.00000 0.29790
|
|
131 9D-1 0.21958 0.00000 0.00000 0.67880 0.00000
|
|
132 9D+2 0.24386 0.00000 0.00000 -0.12686 0.00000
|
|
133 9D-2 0.00000 -0.00981 -0.16709 0.00000 0.16999
|
|
134 10F 0 -0.00498 0.00000 0.00000 0.02473 0.00000
|
|
135 10F+1 0.00000 -0.00222 -0.00021 0.00000 0.01263
|
|
136 10F-1 -0.07064 0.00000 0.00000 -0.03345 0.00000
|
|
137 10F+2 0.01485 0.00000 0.00000 0.05696 0.00000
|
|
138 10F-2 0.00000 0.01713 0.00790 0.00000 -0.01142
|
|
139 10F+3 0.00000 -0.01472 -0.02716 0.00000 0.02468
|
|
140 10F-3 -0.05287 0.00000 0.00000 0.01830 0.00000
|
|
141 4 H 1S 0.00056 0.00098 0.00000 -0.00107 0.00186
|
|
142 2S -0.10189 -0.17648 0.00000 0.24013 -0.41592
|
|
143 3S -0.97970 -1.69690 0.00000 -2.61373 4.52711
|
|
144 4S -0.31688 -0.54885 0.00000 -0.70677 1.22416
|
|
145 5PX -0.00737 0.00439 -0.02207 0.01267 -0.00369
|
|
146 5PY 0.01290 -0.00737 0.03823 -0.01094 -0.01267
|
|
147 5PZ -0.00328 -0.00568 0.00000 0.00410 -0.00710
|
|
148 6PX 0.00000 -0.10407 0.16788 -0.03036 -0.07999
|
|
149 6PY -0.10408 0.00000 -0.29077 0.11505 0.03036
|
|
150 6PZ 0.01592 0.02758 0.00000 -0.06796 0.11771
|
|
151 7PX 0.51295 0.45651 -0.24840 -1.33939 1.52174
|
|
152 7PY -0.13579 0.51295 0.43024 0.02485 1.33939
|
|
153 7PZ 0.63015 1.09145 0.00000 1.08447 -1.87836
|
|
154 8D 0 0.01973 0.03418 0.00000 -0.00663 0.01148
|
|
155 8D+1 0.00991 -0.00188 -0.02487 -0.02806 0.01849
|
|
156 8D-1 -0.01332 0.00991 0.04307 0.01391 0.02806
|
|
157 8D+2 -0.00621 0.00362 0.00998 -0.00445 -0.00111
|
|
158 8D-2 0.00362 -0.00203 -0.00576 0.00111 0.00317
|
|
159 9D 0 -0.30683 -0.53144 0.00000 0.01742 -0.03017
|
|
160 9D+1 0.04816 0.19177 0.21000 0.42292 -0.43463
|
|
161 9D-1 0.13616 0.04816 -0.36373 -0.05372 -0.42292
|
|
162 9D+2 0.05361 0.10984 -0.14470 -0.15921 -0.01868
|
|
163 9D-2 0.10984 0.18044 0.08354 0.01868 0.13765
|
|
164 10F 0 0.00249 0.00431 0.00000 -0.01237 0.02142
|
|
165 10F+1 -0.02962 -0.05353 0.00010 -0.00901 0.02824
|
|
166 10F-1 -0.01933 -0.02962 -0.00018 -0.01783 0.00901
|
|
167 10F+2 0.01656 -0.00098 0.00685 0.02281 -0.01972
|
|
168 10F-2 -0.00098 0.01542 -0.00395 0.01972 -0.04558
|
|
169 10F+3 -0.01275 0.00736 -0.02716 -0.02137 -0.01234
|
|
170 10F-3 0.02644 0.04579 0.00000 -0.00915 0.01585
|
|
171 5 H 1S 0.00056 -0.00098 0.00000 -0.00107 -0.00186
|
|
172 2S -0.10189 0.17648 0.00000 0.24013 0.41592
|
|
173 3S -0.97970 1.69690 0.00000 -2.61373 -4.52711
|
|
174 4S -0.31688 0.54885 0.00000 -0.70677 -1.22416
|
|
175 5PX 0.00737 0.00439 -0.02207 -0.01267 -0.00369
|
|
176 5PY 0.01290 0.00737 -0.03823 -0.01094 0.01267
|
|
177 5PZ -0.00328 0.00568 0.00000 0.00410 0.00710
|
|
178 6PX 0.00000 -0.10407 0.16788 0.03036 -0.07999
|
|
179 6PY -0.10408 0.00000 0.29077 0.11505 -0.03036
|
|
180 6PZ 0.01592 -0.02758 0.00000 -0.06796 -0.11771
|
|
181 7PX -0.51295 0.45651 -0.24840 1.33939 1.52174
|
|
182 7PY -0.13579 -0.51295 -0.43024 0.02485 -1.33939
|
|
183 7PZ 0.63015 -1.09145 0.00000 1.08447 1.87836
|
|
184 8D 0 0.01973 -0.03418 0.00000 -0.00663 -0.01148
|
|
185 8D+1 -0.00991 -0.00188 -0.02487 0.02806 0.01849
|
|
186 8D-1 -0.01332 -0.00991 -0.04307 0.01391 -0.02806
|
|
187 8D+2 -0.00621 -0.00362 -0.00998 -0.00445 0.00111
|
|
188 8D-2 -0.00362 -0.00203 -0.00576 -0.00111 0.00317
|
|
189 9D 0 -0.30683 0.53144 0.00000 0.01742 0.03017
|
|
190 9D+1 -0.04816 0.19177 0.21000 -0.42292 -0.43463
|
|
191 9D-1 0.13616 -0.04816 0.36373 -0.05372 0.42292
|
|
192 9D+2 0.05361 -0.10984 0.14470 -0.15921 0.01868
|
|
193 9D-2 -0.10984 0.18044 0.08354 -0.01868 0.13765
|
|
194 10F 0 0.00249 -0.00431 0.00000 -0.01237 -0.02142
|
|
195 10F+1 0.02962 -0.05353 0.00010 0.00901 0.02824
|
|
196 10F-1 -0.01933 0.02962 0.00018 -0.01783 -0.00901
|
|
197 10F+2 0.01656 0.00098 -0.00685 0.02281 0.01972
|
|
198 10F-2 0.00098 0.01542 -0.00395 -0.01972 -0.04558
|
|
199 10F+3 0.01275 0.00736 -0.02716 0.02137 -0.01234
|
|
200 10F-3 0.02644 -0.04579 0.00000 -0.00915 -0.01585
|
|
201 6 H 1S 0.00113 0.00000 0.00000 -0.00215 0.00000
|
|
202 2S -0.20378 0.00000 0.00000 0.48026 0.00000
|
|
203 3S -1.95941 0.00000 0.00000 -5.22745 0.00000
|
|
204 4S -0.63376 0.00000 0.00000 -1.41354 0.00000
|
|
205 5PX 0.00000 0.01715 0.04415 0.00000 0.01825
|
|
206 5PY 0.00014 0.00000 0.00000 0.01100 0.00000
|
|
207 5PZ 0.00656 0.00000 0.00000 -0.00820 0.00000
|
|
208 6PX 0.00000 -0.10408 -0.33575 0.00000 -0.13258
|
|
209 6PY -0.10407 0.00000 0.00000 0.06246 0.00000
|
|
210 6PZ -0.03185 0.00000 0.00000 0.13592 0.00000
|
|
211 7PX 0.00000 -0.43195 0.49680 0.00000 -0.79814
|
|
212 7PY 0.75267 0.00000 0.00000 -2.29504 0.00000
|
|
213 7PZ -1.26029 0.00000 0.00000 -2.16895 0.00000
|
|
214 8D 0 0.03947 0.00000 0.00000 -0.01325 0.00000
|
|
215 8D+1 0.00000 0.01904 -0.04973 0.00000 0.03011
|
|
216 8D-1 -0.00385 0.00000 0.00000 0.03469 0.00000
|
|
217 8D+2 -0.00006 0.00000 0.00000 0.00253 0.00000
|
|
218 8D-2 0.00000 0.00830 -0.01152 0.00000 -0.00510
|
|
219 9D 0 -0.61365 0.00000 0.00000 0.03483 0.00000
|
|
220 9D+1 0.00000 -0.10835 0.42000 0.00000 -0.29790
|
|
221 9D-1 -0.21958 0.00000 0.00000 -0.67880 0.00000
|
|
222 9D+2 -0.24386 0.00000 0.00000 0.12686 0.00000
|
|
223 9D-2 0.00000 0.00981 0.16709 0.00000 -0.16999
|
|
224 10F 0 -0.00498 0.00000 0.00000 0.02473 0.00000
|
|
225 10F+1 0.00000 -0.00222 -0.00021 0.00000 0.01263
|
|
226 10F-1 -0.07064 0.00000 0.00000 -0.03345 0.00000
|
|
227 10F+2 0.01485 0.00000 0.00000 0.05696 0.00000
|
|
228 10F-2 0.00000 0.01713 0.00790 0.00000 -0.01142
|
|
229 10F+3 0.00000 -0.01472 -0.02716 0.00000 0.02468
|
|
230 10F-3 -0.05287 0.00000 0.00000 0.01830 0.00000
|
|
231 7 H 1S -0.00056 0.00098 0.00000 0.00107 0.00186
|
|
232 2S 0.10189 -0.17648 0.00000 -0.24013 -0.41592
|
|
233 3S 0.97970 -1.69690 0.00000 2.61373 4.52711
|
|
234 4S 0.31688 -0.54885 0.00000 0.70677 1.22416
|
|
235 5PX 0.00737 0.00439 -0.02207 -0.01267 -0.00369
|
|
236 5PY 0.01290 0.00737 -0.03823 -0.01094 0.01267
|
|
237 5PZ -0.00328 0.00568 0.00000 0.00410 0.00710
|
|
238 6PX 0.00000 -0.10407 0.16788 0.03036 -0.07999
|
|
239 6PY -0.10408 0.00000 0.29077 0.11505 -0.03036
|
|
240 6PZ 0.01592 -0.02758 0.00000 -0.06796 -0.11771
|
|
241 7PX -0.51295 0.45651 -0.24840 1.33939 1.52174
|
|
242 7PY -0.13579 -0.51295 -0.43024 0.02485 -1.33939
|
|
243 7PZ 0.63015 -1.09145 0.00000 1.08447 1.87836
|
|
244 8D 0 -0.01973 0.03418 0.00000 0.00663 0.01148
|
|
245 8D+1 0.00991 0.00188 0.02487 -0.02806 -0.01849
|
|
246 8D-1 0.01332 0.00991 0.04307 -0.01391 0.02806
|
|
247 8D+2 0.00621 0.00362 0.00998 0.00445 -0.00111
|
|
248 8D-2 0.00362 0.00203 0.00576 0.00111 -0.00317
|
|
249 9D 0 0.30683 -0.53144 0.00000 -0.01742 -0.03017
|
|
250 9D+1 0.04816 -0.19177 -0.21000 0.42292 0.43463
|
|
251 9D-1 -0.13616 0.04816 -0.36373 0.05372 -0.42292
|
|
252 9D+2 -0.05361 0.10984 -0.14470 0.15921 -0.01868
|
|
253 9D-2 0.10984 -0.18044 -0.08354 0.01868 -0.13765
|
|
254 10F 0 0.00249 -0.00431 0.00000 -0.01237 -0.02142
|
|
255 10F+1 0.02962 -0.05353 0.00010 0.00901 0.02824
|
|
256 10F-1 -0.01933 0.02962 0.00018 -0.01783 -0.00901
|
|
257 10F+2 0.01656 0.00098 -0.00685 0.02281 0.01972
|
|
258 10F-2 0.00098 0.01542 -0.00395 -0.01972 -0.04558
|
|
259 10F+3 0.01275 0.00736 -0.02716 0.02137 -0.01234
|
|
260 10F-3 0.02644 -0.04579 0.00000 -0.00915 -0.01585
|
|
261 8 H 1S -0.00056 -0.00098 0.00000 0.00107 -0.00186
|
|
262 2S 0.10189 0.17648 0.00000 -0.24013 0.41592
|
|
263 3S 0.97970 1.69690 0.00000 2.61373 -4.52711
|
|
264 4S 0.31688 0.54885 0.00000 0.70677 -1.22416
|
|
265 5PX -0.00737 0.00439 -0.02207 0.01267 -0.00369
|
|
266 5PY 0.01290 -0.00737 0.03823 -0.01094 -0.01267
|
|
267 5PZ -0.00328 -0.00568 0.00000 0.00410 -0.00710
|
|
268 6PX 0.00000 -0.10407 0.16788 -0.03036 -0.07999
|
|
269 6PY -0.10408 0.00000 -0.29077 0.11505 0.03036
|
|
270 6PZ 0.01592 0.02758 0.00000 -0.06796 0.11771
|
|
271 7PX 0.51295 0.45651 -0.24840 -1.33939 1.52174
|
|
272 7PY -0.13579 0.51295 0.43024 0.02485 1.33939
|
|
273 7PZ 0.63015 1.09145 0.00000 1.08447 -1.87836
|
|
274 8D 0 -0.01973 -0.03418 0.00000 0.00663 -0.01148
|
|
275 8D+1 -0.00991 0.00188 0.02487 0.02806 -0.01849
|
|
276 8D-1 0.01332 -0.00991 -0.04307 -0.01391 -0.02806
|
|
277 8D+2 0.00621 -0.00362 -0.00998 0.00445 0.00111
|
|
278 8D-2 -0.00362 0.00203 0.00576 -0.00111 -0.00317
|
|
279 9D 0 0.30683 0.53144 0.00000 -0.01742 0.03017
|
|
280 9D+1 -0.04816 -0.19177 -0.21000 -0.42292 0.43463
|
|
281 9D-1 -0.13616 -0.04816 0.36373 0.05372 0.42292
|
|
282 9D+2 -0.05361 -0.10984 0.14470 0.15921 0.01868
|
|
283 9D-2 -0.10984 -0.18044 -0.08354 -0.01868 -0.13765
|
|
284 10F 0 0.00249 0.00431 0.00000 -0.01237 0.02142
|
|
285 10F+1 -0.02962 -0.05353 0.00010 -0.00901 0.02824
|
|
286 10F-1 -0.01933 -0.02962 -0.00018 -0.01783 0.00901
|
|
287 10F+2 0.01656 -0.00098 0.00685 0.02281 -0.01972
|
|
288 10F-2 -0.00098 0.01542 -0.00395 0.01972 -0.04558
|
|
289 10F+3 -0.01275 0.00736 -0.02716 -0.02137 -0.01234
|
|
290 10F-3 0.02644 0.04579 0.00000 -0.00915 0.01585
|
|
86 87 88 89 90
|
|
(A2U)--V (EG)--V (EG)--V (A1G)--V (A2G)--V
|
|
Eigenvalues -- 2.38808 2.39960 2.39960 2.41755 2.43882
|
|
1 1 C 1S -0.05136 0.00000 0.00000 0.06368 0.00000
|
|
2 2S 0.09765 0.00000 0.00000 -0.16942 0.00000
|
|
3 3S -0.03329 0.00000 0.00000 -1.71619 0.00000
|
|
4 4S 0.55815 0.00000 0.00000 9.51258 0.00000
|
|
5 5S 1.98278 0.00000 0.00000 3.47194 0.00000
|
|
6 6PX 0.00000 -0.05970 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.05970 0.00000 0.00000
|
|
8 6PZ -0.03101 0.00000 0.00000 -0.06311 0.00000
|
|
9 7PX 0.00000 -0.05221 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.05221 0.00000 0.00000
|
|
11 7PZ -0.50464 0.00000 0.00000 -0.21515 0.00000
|
|
12 8PX 0.00000 2.44724 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -2.44724 0.00000 0.00000
|
|
14 8PZ 0.11547 0.00000 0.00000 3.71678 0.00000
|
|
15 9PX 0.00000 0.83043 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.83043 0.00000 0.00000
|
|
17 9PZ -0.00440 0.00000 0.00000 1.12984 0.00000
|
|
18 10D 0 -0.02216 0.00000 0.00000 -0.03390 0.00000
|
|
19 10D+1 0.00000 0.01860 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.01860 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00301 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00301 0.00000 0.00000 0.00000
|
|
23 11D 0 0.41624 0.00000 0.00000 0.17966 0.00000
|
|
24 11D+1 0.00000 0.01466 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.01466 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.27836 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.27836 0.00000 0.00000 0.00000
|
|
28 12D 0 0.99822 0.00000 0.00000 -0.19366 0.00000
|
|
29 12D+1 0.00000 1.45283 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -1.45283 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.17568 0.00000 0.00000
|
|
32 12D-2 0.00000 0.17568 0.00000 0.00000 0.00000
|
|
33 13F 0 0.06637 0.00000 0.00000 -0.09747 0.00000
|
|
34 13F+1 0.00000 -0.02097 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.02097 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.02445 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.02445 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.01026
|
|
39 13F-3 0.05168 0.00000 0.00000 -0.08946 0.00000
|
|
40 14F 0 -1.12749 0.00000 0.00000 0.24792 0.00000
|
|
41 14F+1 0.00000 0.16773 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.16773 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.14894 0.00000 0.00000
|
|
44 14F-2 0.00000 0.14894 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.54578
|
|
46 14F-3 -0.36008 0.00000 0.00000 0.70201 0.00000
|
|
47 15G 0 -0.02478 0.00000 0.00000 -0.09567 0.00000
|
|
48 15G+1 0.00000 -0.03507 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.03507 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.03036 0.00000 0.00000
|
|
51 15G-2 0.00000 0.03036 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.04560
|
|
53 15G-3 -0.08274 0.00000 0.00000 -0.01658 0.00000
|
|
54 15G+4 0.00000 0.00000 0.03888 0.00000 0.00000
|
|
55 15G-4 0.00000 0.03888 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.05136 0.00000 0.00000 0.06368 0.00000
|
|
57 2S -0.09765 0.00000 0.00000 -0.16942 0.00000
|
|
58 3S 0.03329 0.00000 0.00000 -1.71619 0.00000
|
|
59 4S -0.55815 0.00000 0.00000 9.51258 0.00000
|
|
60 5S -1.98278 0.00000 0.00000 3.47194 0.00000
|
|
61 6PX 0.00000 0.05970 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 -0.05970 0.00000 0.00000
|
|
63 6PZ -0.03101 0.00000 0.00000 0.06311 0.00000
|
|
64 7PX 0.00000 0.05221 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 -0.05221 0.00000 0.00000
|
|
66 7PZ -0.50464 0.00000 0.00000 0.21515 0.00000
|
|
67 8PX 0.00000 -2.44724 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 2.44724 0.00000 0.00000
|
|
69 8PZ 0.11547 0.00000 0.00000 -3.71678 0.00000
|
|
70 9PX 0.00000 -0.83043 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.83043 0.00000 0.00000
|
|
72 9PZ -0.00440 0.00000 0.00000 -1.12984 0.00000
|
|
73 10D 0 0.02216 0.00000 0.00000 -0.03390 0.00000
|
|
74 10D+1 0.00000 0.01860 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 -0.01860 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 -0.00301 0.00000 0.00000
|
|
77 10D-2 0.00000 0.00301 0.00000 0.00000 0.00000
|
|
78 11D 0 -0.41624 0.00000 0.00000 0.17966 0.00000
|
|
79 11D+1 0.00000 0.01466 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 -0.01466 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 0.27836 0.00000 0.00000
|
|
82 11D-2 0.00000 -0.27836 0.00000 0.00000 0.00000
|
|
83 12D 0 -0.99822 0.00000 0.00000 -0.19366 0.00000
|
|
84 12D+1 0.00000 1.45283 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 -1.45283 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 -0.17568 0.00000 0.00000
|
|
87 12D-2 0.00000 0.17568 0.00000 0.00000 0.00000
|
|
88 13F 0 0.06637 0.00000 0.00000 0.09747 0.00000
|
|
89 13F+1 0.00000 0.02097 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 -0.02097 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 -0.02445 0.00000 0.00000
|
|
92 13F-2 0.00000 0.02445 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.01026
|
|
94 13F-3 0.05168 0.00000 0.00000 0.08946 0.00000
|
|
95 14F 0 -1.12749 0.00000 0.00000 -0.24792 0.00000
|
|
96 14F+1 0.00000 -0.16773 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.16773 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 0.14894 0.00000 0.00000
|
|
99 14F-2 0.00000 -0.14894 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.54578
|
|
101 14F-3 -0.36008 0.00000 0.00000 -0.70201 0.00000
|
|
102 15G 0 0.02478 0.00000 0.00000 -0.09567 0.00000
|
|
103 15G+1 0.00000 -0.03507 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.03507 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 -0.03036 0.00000 0.00000
|
|
106 15G-2 0.00000 0.03036 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 -0.04560
|
|
108 15G-3 0.08274 0.00000 0.00000 -0.01658 0.00000
|
|
109 15G+4 0.00000 0.00000 0.03888 0.00000 0.00000
|
|
110 15G-4 0.00000 0.03888 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.01431 0.00000 -0.00019 0.00690 0.00000
|
|
112 2S -0.53164 0.00000 -0.13124 0.53727 0.00000
|
|
113 3S 0.15230 0.00000 3.04815 -4.12525 0.00000
|
|
114 4S -0.16654 0.00000 0.43748 -0.42586 0.00000
|
|
115 5PX 0.00000 -0.00672 0.00000 0.00000 0.00208
|
|
116 5PY 0.02924 0.00000 0.01441 -0.03752 0.00000
|
|
117 5PZ -0.00862 0.00000 -0.00627 -0.03002 0.00000
|
|
118 6PX 0.00000 0.05838 0.00000 0.00000 0.00830
|
|
119 6PY 0.03000 0.00000 -0.03773 0.11196 0.00000
|
|
120 6PZ 0.19902 0.00000 0.05744 0.21721 0.00000
|
|
121 7PX 0.00000 -0.67976 0.00000 0.00000 -0.37033
|
|
122 7PY 0.00453 0.00000 -1.42070 1.98511 0.00000
|
|
123 7PZ -0.72068 0.00000 -0.18225 -0.07922 0.00000
|
|
124 8D 0 0.01505 0.00000 0.05244 -0.01268 0.00000
|
|
125 8D+1 0.00000 0.03327 0.00000 0.00000 -0.05994
|
|
126 8D-1 -0.02125 0.00000 -0.04124 -0.01379 0.00000
|
|
127 8D+2 -0.00226 0.00000 -0.02884 -0.01582 0.00000
|
|
128 8D-2 0.00000 -0.01073 0.00000 0.00000 0.00194
|
|
129 9D 0 -0.05946 0.00000 -0.47282 0.28108 0.00000
|
|
130 9D+1 0.00000 -0.30208 0.00000 0.00000 0.57244
|
|
131 9D-1 0.27332 0.00000 0.43446 0.10414 0.00000
|
|
132 9D+2 0.03685 0.00000 0.14977 0.36995 0.00000
|
|
133 9D-2 0.00000 0.08275 0.00000 0.00000 0.12668
|
|
134 10F 0 0.00343 0.00000 0.00965 -0.00853 0.00000
|
|
135 10F+1 0.00000 0.01818 0.00000 0.00000 -0.00186
|
|
136 10F-1 -0.02318 0.00000 -0.00042 -0.04475 0.00000
|
|
137 10F+2 0.03312 0.00000 0.01745 -0.00449 0.00000
|
|
138 10F-2 0.00000 0.01059 0.00000 0.00000 -0.00902
|
|
139 10F+3 0.00000 -0.00042 0.00000 0.00000 0.02386
|
|
140 10F-3 0.00814 0.00000 0.01010 -0.02884 0.00000
|
|
141 4 H 1S 0.01431 -0.00016 0.00009 0.00690 0.00000
|
|
142 2S -0.53164 -0.11366 0.06562 0.53727 0.00000
|
|
143 3S 0.15230 2.63977 -1.52407 -4.12525 0.00000
|
|
144 4S -0.16654 0.37887 -0.21874 -0.42586 0.00000
|
|
145 5PX -0.02532 -0.01249 0.00333 0.03249 -0.00104
|
|
146 5PY -0.01462 -0.00333 0.00864 0.01876 0.00181
|
|
147 5PZ -0.00862 -0.00543 0.00313 -0.03002 0.00000
|
|
148 6PX -0.02598 0.04289 0.00894 -0.09696 -0.00415
|
|
149 6PY -0.01500 -0.00894 -0.05322 -0.05598 0.00719
|
|
150 6PZ 0.19902 0.04975 -0.02872 0.21721 0.00000
|
|
151 7PX -0.00393 0.89558 -0.90952 -1.71916 0.18516
|
|
152 7PY -0.00227 0.90952 0.15464 -0.99255 -0.32071
|
|
153 7PZ -0.72068 -0.15783 0.09112 -0.07922 0.00000
|
|
154 8D 0 0.01505 0.04541 -0.02622 -0.01268 0.00000
|
|
155 8D+1 0.01840 0.03925 -0.00345 0.01194 0.02997
|
|
156 8D-1 0.01062 0.00345 -0.03526 0.00690 -0.05191
|
|
157 8D+2 0.00113 0.01713 0.00084 0.00791 0.00168
|
|
158 8D-2 0.00196 0.01895 -0.01713 0.01370 -0.00097
|
|
159 9D 0 -0.05946 -0.40948 0.23641 0.28108 0.00000
|
|
160 9D+1 -0.23670 -0.40136 0.05732 -0.09019 -0.28622
|
|
161 9D-1 -0.13666 -0.05732 0.33517 -0.05207 0.49575
|
|
162 9D+2 -0.01843 -0.10068 -0.02462 -0.18497 0.10971
|
|
163 9D-2 -0.03192 -0.09164 0.10068 -0.32038 -0.06334
|
|
164 10F 0 0.00343 0.00836 -0.00483 -0.00853 0.00000
|
|
165 10F+1 0.02008 0.00486 0.00769 0.03875 0.00093
|
|
166 10F-1 0.01159 -0.00769 -0.01374 0.02237 -0.00161
|
|
167 10F+2 -0.01656 -0.01214 -0.00358 0.00225 -0.00781
|
|
168 10F-2 -0.02868 -0.01044 0.01214 0.00389 0.00451
|
|
169 10F+3 0.00000 0.00021 0.00037 0.00000 0.02386
|
|
170 10F-3 0.00814 0.00874 -0.00505 -0.02884 0.00000
|
|
171 5 H 1S 0.01431 0.00016 0.00009 0.00690 0.00000
|
|
172 2S -0.53164 0.11366 0.06562 0.53727 0.00000
|
|
173 3S 0.15230 -2.63977 -1.52407 -4.12525 0.00000
|
|
174 4S -0.16654 -0.37887 -0.21874 -0.42586 0.00000
|
|
175 5PX 0.02532 -0.01249 -0.00333 -0.03249 -0.00104
|
|
176 5PY -0.01462 0.00333 0.00864 0.01876 -0.00181
|
|
177 5PZ -0.00862 0.00543 0.00313 -0.03002 0.00000
|
|
178 6PX 0.02598 0.04289 -0.00894 0.09696 -0.00415
|
|
179 6PY -0.01500 0.00894 -0.05322 -0.05598 -0.00719
|
|
180 6PZ 0.19902 -0.04975 -0.02872 0.21721 0.00000
|
|
181 7PX 0.00393 0.89558 0.90952 1.71916 0.18516
|
|
182 7PY -0.00227 -0.90952 0.15464 -0.99255 0.32071
|
|
183 7PZ -0.72068 0.15783 0.09112 -0.07922 0.00000
|
|
184 8D 0 0.01505 -0.04541 -0.02622 -0.01268 0.00000
|
|
185 8D+1 -0.01840 0.03925 0.00345 -0.01194 0.02997
|
|
186 8D-1 0.01062 -0.00345 -0.03526 0.00690 0.05191
|
|
187 8D+2 0.00113 -0.01713 0.00084 0.00791 -0.00168
|
|
188 8D-2 -0.00196 0.01895 0.01713 -0.01370 -0.00097
|
|
189 9D 0 -0.05946 0.40948 0.23641 0.28108 0.00000
|
|
190 9D+1 0.23670 -0.40136 -0.05732 0.09019 -0.28622
|
|
191 9D-1 -0.13666 0.05732 0.33517 -0.05207 -0.49575
|
|
192 9D+2 -0.01843 0.10068 -0.02462 -0.18497 -0.10971
|
|
193 9D-2 0.03192 -0.09164 -0.10068 0.32038 -0.06334
|
|
194 10F 0 0.00343 -0.00836 -0.00483 -0.00853 0.00000
|
|
195 10F+1 -0.02008 0.00486 -0.00769 -0.03875 0.00093
|
|
196 10F-1 0.01159 0.00769 -0.01374 0.02237 0.00161
|
|
197 10F+2 -0.01656 0.01214 -0.00358 0.00225 0.00781
|
|
198 10F-2 0.02868 -0.01044 -0.01214 -0.00389 0.00451
|
|
199 10F+3 0.00000 0.00021 -0.00037 0.00000 0.02386
|
|
200 10F-3 0.00814 -0.00874 -0.00505 -0.02884 0.00000
|
|
201 6 H 1S -0.01431 0.00000 -0.00019 0.00690 0.00000
|
|
202 2S 0.53164 0.00000 -0.13124 0.53727 0.00000
|
|
203 3S -0.15230 0.00000 3.04815 -4.12525 0.00000
|
|
204 4S 0.16654 0.00000 0.43748 -0.42586 0.00000
|
|
205 5PX 0.00000 0.00672 0.00000 0.00000 -0.00208
|
|
206 5PY 0.02924 0.00000 -0.01441 0.03752 0.00000
|
|
207 5PZ -0.00862 0.00000 0.00627 0.03002 0.00000
|
|
208 6PX 0.00000 -0.05838 0.00000 0.00000 -0.00830
|
|
209 6PY 0.03000 0.00000 0.03773 -0.11196 0.00000
|
|
210 6PZ 0.19902 0.00000 -0.05744 -0.21721 0.00000
|
|
211 7PX 0.00000 0.67976 0.00000 0.00000 0.37033
|
|
212 7PY 0.00453 0.00000 1.42070 -1.98511 0.00000
|
|
213 7PZ -0.72068 0.00000 0.18225 0.07922 0.00000
|
|
214 8D 0 -0.01505 0.00000 0.05244 -0.01268 0.00000
|
|
215 8D+1 0.00000 0.03327 0.00000 0.00000 -0.05994
|
|
216 8D-1 0.02125 0.00000 -0.04124 -0.01379 0.00000
|
|
217 8D+2 0.00226 0.00000 -0.02884 -0.01582 0.00000
|
|
218 8D-2 0.00000 -0.01073 0.00000 0.00000 0.00194
|
|
219 9D 0 0.05946 0.00000 -0.47282 0.28108 0.00000
|
|
220 9D+1 0.00000 -0.30208 0.00000 0.00000 0.57244
|
|
221 9D-1 -0.27332 0.00000 0.43446 0.10414 0.00000
|
|
222 9D+2 -0.03685 0.00000 0.14977 0.36995 0.00000
|
|
223 9D-2 0.00000 0.08275 0.00000 0.00000 0.12668
|
|
224 10F 0 0.00343 0.00000 -0.00965 0.00853 0.00000
|
|
225 10F+1 0.00000 -0.01818 0.00000 0.00000 0.00186
|
|
226 10F-1 -0.02318 0.00000 0.00042 0.04475 0.00000
|
|
227 10F+2 0.03312 0.00000 -0.01745 0.00449 0.00000
|
|
228 10F-2 0.00000 -0.01059 0.00000 0.00000 0.00902
|
|
229 10F+3 0.00000 0.00042 0.00000 0.00000 -0.02386
|
|
230 10F-3 0.00814 0.00000 -0.01010 0.02884 0.00000
|
|
231 7 H 1S -0.01431 0.00016 0.00009 0.00690 0.00000
|
|
232 2S 0.53164 0.11366 0.06562 0.53727 0.00000
|
|
233 3S -0.15230 -2.63977 -1.52407 -4.12525 0.00000
|
|
234 4S 0.16654 -0.37887 -0.21874 -0.42586 0.00000
|
|
235 5PX 0.02532 0.01249 0.00333 0.03249 0.00104
|
|
236 5PY -0.01462 -0.00333 -0.00864 -0.01876 0.00181
|
|
237 5PZ -0.00862 -0.00543 -0.00313 0.03002 0.00000
|
|
238 6PX 0.02598 -0.04289 0.00894 -0.09696 0.00415
|
|
239 6PY -0.01500 -0.00894 0.05322 0.05598 0.00719
|
|
240 6PZ 0.19902 0.04975 0.02872 -0.21721 0.00000
|
|
241 7PX 0.00393 -0.89558 -0.90952 -1.71916 -0.18516
|
|
242 7PY -0.00227 0.90952 -0.15464 0.99255 -0.32071
|
|
243 7PZ -0.72068 -0.15783 -0.09112 0.07922 0.00000
|
|
244 8D 0 -0.01505 -0.04541 -0.02622 -0.01268 0.00000
|
|
245 8D+1 0.01840 0.03925 0.00345 -0.01194 0.02997
|
|
246 8D-1 -0.01062 -0.00345 -0.03526 0.00690 0.05191
|
|
247 8D+2 -0.00113 -0.01713 0.00084 0.00791 -0.00168
|
|
248 8D-2 0.00196 0.01895 0.01713 -0.01370 -0.00097
|
|
249 9D 0 0.05946 0.40948 0.23641 0.28108 0.00000
|
|
250 9D+1 -0.23670 -0.40136 -0.05732 0.09019 -0.28622
|
|
251 9D-1 0.13666 0.05732 0.33517 -0.05207 -0.49575
|
|
252 9D+2 0.01843 0.10068 -0.02462 -0.18497 -0.10971
|
|
253 9D-2 -0.03192 -0.09164 -0.10068 0.32038 -0.06334
|
|
254 10F 0 0.00343 0.00836 0.00483 0.00853 0.00000
|
|
255 10F+1 -0.02008 -0.00486 0.00769 0.03875 -0.00093
|
|
256 10F-1 0.01159 -0.00769 0.01374 -0.02237 -0.00161
|
|
257 10F+2 -0.01656 -0.01214 0.00358 -0.00225 -0.00781
|
|
258 10F-2 0.02868 0.01044 0.01214 0.00389 -0.00451
|
|
259 10F+3 0.00000 -0.00021 0.00037 0.00000 -0.02386
|
|
260 10F-3 0.00814 0.00874 0.00505 0.02884 0.00000
|
|
261 8 H 1S -0.01431 -0.00016 0.00009 0.00690 0.00000
|
|
262 2S 0.53164 -0.11366 0.06562 0.53727 0.00000
|
|
263 3S -0.15230 2.63977 -1.52407 -4.12525 0.00000
|
|
264 4S 0.16654 0.37887 -0.21874 -0.42586 0.00000
|
|
265 5PX -0.02532 0.01249 -0.00333 -0.03249 0.00104
|
|
266 5PY -0.01462 0.00333 -0.00864 -0.01876 -0.00181
|
|
267 5PZ -0.00862 0.00543 -0.00313 0.03002 0.00000
|
|
268 6PX -0.02598 -0.04289 -0.00894 0.09696 0.00415
|
|
269 6PY -0.01500 0.00894 0.05322 0.05598 -0.00719
|
|
270 6PZ 0.19902 -0.04975 0.02872 -0.21721 0.00000
|
|
271 7PX -0.00393 -0.89558 0.90952 1.71916 -0.18516
|
|
272 7PY -0.00227 -0.90952 -0.15464 0.99255 0.32071
|
|
273 7PZ -0.72068 0.15783 -0.09112 0.07922 0.00000
|
|
274 8D 0 -0.01505 0.04541 -0.02622 -0.01268 0.00000
|
|
275 8D+1 -0.01840 0.03925 -0.00345 0.01194 0.02997
|
|
276 8D-1 -0.01062 0.00345 -0.03526 0.00690 -0.05191
|
|
277 8D+2 -0.00113 0.01713 0.00084 0.00791 0.00168
|
|
278 8D-2 -0.00196 0.01895 -0.01713 0.01370 -0.00097
|
|
279 9D 0 0.05946 -0.40948 0.23641 0.28108 0.00000
|
|
280 9D+1 0.23670 -0.40136 0.05732 -0.09019 -0.28622
|
|
281 9D-1 0.13666 -0.05732 0.33517 -0.05207 0.49575
|
|
282 9D+2 0.01843 -0.10068 -0.02462 -0.18497 0.10971
|
|
283 9D-2 0.03192 -0.09164 0.10068 -0.32038 -0.06334
|
|
284 10F 0 0.00343 -0.00836 0.00483 0.00853 0.00000
|
|
285 10F+1 0.02008 -0.00486 -0.00769 -0.03875 -0.00093
|
|
286 10F-1 0.01159 0.00769 0.01374 -0.02237 0.00161
|
|
287 10F+2 -0.01656 0.01214 0.00358 -0.00225 0.00781
|
|
288 10F-2 -0.02868 0.01044 -0.01214 -0.00389 -0.00451
|
|
289 10F+3 0.00000 -0.00021 -0.00037 0.00000 -0.02386
|
|
290 10F-3 0.00814 -0.00874 0.00505 0.02884 0.00000
|
|
91 92 93 94 95
|
|
(EU)--V (EU)--V (EG)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 2.53464 2.53464 2.61333 2.61333 2.66434
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.04366
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.10583
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.79815
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 12.83017
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 5.07160
|
|
6 6PX 0.00000 -0.08040 -0.10601 0.00000 0.00000
|
|
7 6PY 0.08040 0.00000 0.00000 0.10601 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.08489
|
|
9 7PX 0.00000 -0.10010 -0.16048 0.00000 0.00000
|
|
10 7PY 0.10010 0.00000 0.00000 0.16048 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.41316
|
|
12 8PX 0.00000 3.98432 6.71701 0.00000 0.00000
|
|
13 8PY -3.98432 0.00000 0.00000 -6.71701 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 2.82463
|
|
15 9PX 0.00000 0.79076 0.37535 0.00000 0.00000
|
|
16 9PY -0.79076 0.00000 0.00000 -0.37535 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.24931
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.01822
|
|
19 10D+1 0.00000 -0.02812 -0.00129 0.00000 0.00000
|
|
20 10D-1 0.02812 0.00000 0.00000 0.00129 0.00000
|
|
21 10D+2 0.01430 0.00000 0.00000 -0.01781 0.00000
|
|
22 10D-2 0.00000 -0.01430 0.01781 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.54143
|
|
24 11D+1 0.00000 0.72292 0.35089 0.00000 0.00000
|
|
25 11D-1 -0.72292 0.00000 0.00000 -0.35089 0.00000
|
|
26 11D+2 0.22700 0.00000 0.00000 0.83602 0.00000
|
|
27 11D-2 0.00000 -0.22700 -0.83602 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -2.05421
|
|
29 12D+1 0.00000 0.37288 1.11425 0.00000 0.00000
|
|
30 12D-1 -0.37288 0.00000 0.00000 -1.11425 0.00000
|
|
31 12D+2 2.53999 0.00000 0.00000 2.02859 0.00000
|
|
32 12D-2 0.00000 -2.53999 -2.02859 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.07128
|
|
34 13F+1 0.00000 0.00774 -0.00582 0.00000 0.00000
|
|
35 13F-1 -0.00774 0.00000 0.00000 0.00582 0.00000
|
|
36 13F+2 0.02773 0.00000 0.00000 0.03048 0.00000
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288 10F-2 0.00321 -0.00803 0.01389 -0.01462 -0.02567
|
|
289 10F+3 0.00218 0.00126 -0.01392 -0.02411 0.00000
|
|
290 10F-3 -0.01361 0.02358 -0.02755 0.01591 0.01990
|
|
96 97 98 99 100
|
|
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 2.66796 2.69988 2.69988 2.75367 2.75367
|
|
1 1 C 1S 0.04881 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.13493 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -2.19793 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 12.74889 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 6.10574 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.03257 0.00000 -0.02229 0.00000
|
|
7 6PY 0.00000 0.00000 -0.03257 0.00000 0.02229
|
|
8 6PZ -0.02849 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.02433 0.00000 -0.11220 0.00000
|
|
10 7PY 0.00000 0.00000 0.02433 0.00000 0.11220
|
|
11 7PZ -0.12148 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.39838 0.00000 2.81792 0.00000
|
|
13 8PY 0.00000 0.00000 0.39838 0.00000 -2.81792
|
|
14 8PZ 5.70719 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.77849 0.00000 1.13145 0.00000
|
|
16 9PY 0.00000 0.00000 0.77849 0.00000 -1.13145
|
|
17 9PZ 1.25612 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.03405 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00760 0.00000 -0.05416 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00760 0.00000 0.05416
|
|
21 10D+2 0.00000 0.00000 -0.08859 0.00000 0.03031
|
|
22 10D-2 0.00000 0.08859 0.00000 -0.03031 0.00000
|
|
23 11D 0 -0.02839 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.13852 0.00000 0.20932 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.13852 0.00000 -0.20932
|
|
26 11D+2 0.00000 0.00000 0.63190 0.00000 -0.16930
|
|
27 11D-2 0.00000 -0.63190 0.00000 0.16930 0.00000
|
|
28 12D 0 -0.84877 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.93795 0.00000 4.07571 0.00000
|
|
30 12D-1 0.00000 0.00000 0.93795 0.00000 -4.07571
|
|
31 12D+2 0.00000 0.00000 1.65408 0.00000 -0.39731
|
|
32 12D-2 0.00000 -1.65408 0.00000 0.39731 0.00000
|
|
33 13F 0 -0.01951 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00980 0.00000 0.02486 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00980 0.00000 -0.02486
|
|
36 13F+2 0.00000 0.00000 -0.00192 0.00000 0.01776
|
|
37 13F-2 0.00000 0.00192 0.00000 -0.01776 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.03044 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.90091 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.31504 0.00000 0.35375 0.00000
|
|
42 14F-1 0.00000 0.00000 0.31504 0.00000 -0.35375
|
|
43 14F+2 0.00000 0.00000 0.85625 0.00000 -0.08075
|
|
44 14F-2 0.00000 -0.85625 0.00000 0.08075 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.37036 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.05871 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.02109 0.00000 -0.02034 0.00000
|
|
49 15G-1 0.00000 0.00000 0.02109 0.00000 0.02034
|
|
50 15G+2 0.00000 0.00000 -0.00193 0.00000 0.08141
|
|
51 15G-2 0.00000 0.00193 0.00000 -0.08141 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.08126 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.04203 0.00000 -0.01427
|
|
55 15G-4 0.00000 0.04203 0.00000 -0.01427 0.00000
|
|
56 2 C 1S -0.04881 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.13493 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 2.19793 0.00000 0.00000 0.00000 0.00000
|
|
59 4S -12.74889 0.00000 0.00000 0.00000 0.00000
|
|
60 5S -6.10574 0.00000 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.03257 0.00000 0.02229 0.00000
|
|
62 6PY 0.00000 0.00000 -0.03257 0.00000 -0.02229
|
|
63 6PZ -0.02849 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 -0.02433 0.00000 0.11220 0.00000
|
|
65 7PY 0.00000 0.00000 0.02433 0.00000 -0.11220
|
|
66 7PZ -0.12148 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 -0.39838 0.00000 -2.81792 0.00000
|
|
68 8PY 0.00000 0.00000 0.39838 0.00000 2.81792
|
|
69 8PZ 5.70719 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 -0.77849 0.00000 -1.13145 0.00000
|
|
71 9PY 0.00000 0.00000 0.77849 0.00000 1.13145
|
|
72 9PZ 1.25612 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.03405 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 -0.00760 0.00000 -0.05416 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00760 0.00000 0.05416
|
|
76 10D+2 0.00000 0.00000 0.08859 0.00000 0.03031
|
|
77 10D-2 0.00000 -0.08859 0.00000 -0.03031 0.00000
|
|
78 11D 0 0.02839 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 -0.13852 0.00000 0.20932 0.00000
|
|
80 11D-1 0.00000 0.00000 0.13852 0.00000 -0.20932
|
|
81 11D+2 0.00000 0.00000 -0.63190 0.00000 -0.16930
|
|
82 11D-2 0.00000 0.63190 0.00000 0.16930 0.00000
|
|
83 12D 0 0.84877 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.93795 0.00000 4.07571 0.00000
|
|
85 12D-1 0.00000 0.00000 -0.93795 0.00000 -4.07571
|
|
86 12D+2 0.00000 0.00000 -1.65408 0.00000 -0.39731
|
|
87 12D-2 0.00000 1.65408 0.00000 0.39731 0.00000
|
|
88 13F 0 -0.01951 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00980 0.00000 -0.02486 0.00000
|
|
90 13F-1 0.00000 0.00000 -0.00980 0.00000 0.02486
|
|
91 13F+2 0.00000 0.00000 -0.00192 0.00000 -0.01776
|
|
92 13F-2 0.00000 0.00192 0.00000 0.01776 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 -0.03044 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.90091 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 -0.31504 0.00000 -0.35375 0.00000
|
|
97 14F-1 0.00000 0.00000 0.31504 0.00000 0.35375
|
|
98 14F+2 0.00000 0.00000 0.85625 0.00000 0.08075
|
|
99 14F-2 0.00000 -0.85625 0.00000 -0.08075 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 -0.37036 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 0.05871 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.02109 0.00000 -0.02034 0.00000
|
|
104 15G-1 0.00000 0.00000 -0.02109 0.00000 0.02034
|
|
105 15G+2 0.00000 0.00000 0.00193 0.00000 0.08141
|
|
106 15G-2 0.00000 -0.00193 0.00000 -0.08141 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.08126 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 -0.04203 0.00000 -0.01427
|
|
110 15G-4 0.00000 -0.04203 0.00000 -0.01427 0.00000
|
|
111 3 H 1S 0.03387 0.00000 -0.01944 0.00000 -0.00247
|
|
112 2S -0.55538 0.00000 0.49269 0.00000 -0.20169
|
|
113 3S -5.48805 0.00000 0.57627 0.00000 4.65894
|
|
114 4S -1.02723 0.00000 -0.55668 0.00000 0.46983
|
|
115 5PX 0.00000 0.04461 0.00000 -0.01489 0.00000
|
|
116 5PY -0.01380 0.00000 0.00701 0.00000 0.00289
|
|
117 5PZ 0.00299 0.00000 0.00149 0.00000 0.03957
|
|
118 6PX 0.00000 -0.45540 0.00000 0.20894 0.00000
|
|
119 6PY 0.20679 0.00000 -0.30742 0.00000 0.00350
|
|
120 6PZ 0.09539 0.00000 -0.10125 0.00000 -0.37715
|
|
121 7PX 0.00000 1.91550 0.00000 -1.58375 0.00000
|
|
122 7PY 2.69604 0.00000 0.01527 0.00000 -2.05616
|
|
123 7PZ 0.36412 0.00000 -0.46330 0.00000 1.19242
|
|
124 8D 0 -0.04178 0.00000 -0.01128 0.00000 0.03260
|
|
125 8D+1 0.00000 -0.01621 0.00000 0.02908 0.00000
|
|
126 8D-1 -0.00193 0.00000 0.00711 0.00000 0.04556
|
|
127 8D+2 -0.02018 0.00000 -0.02568 0.00000 0.01992
|
|
128 8D-2 0.00000 0.06632 0.00000 -0.04626 0.00000
|
|
129 9D 0 0.59878 0.00000 0.07817 0.00000 -0.48053
|
|
130 9D+1 0.00000 0.05865 0.00000 -0.26424 0.00000
|
|
131 9D-1 -0.08150 0.00000 0.07404 0.00000 -0.55215
|
|
132 9D+2 0.50648 0.00000 0.09481 0.00000 -0.32214
|
|
133 9D-2 0.00000 -0.91339 0.00000 0.60299 0.00000
|
|
134 10F 0 -0.01092 0.00000 0.01411 0.00000 -0.00593
|
|
135 10F+1 0.00000 -0.02090 0.00000 0.00555 0.00000
|
|
136 10F-1 -0.03282 0.00000 -0.00952 0.00000 0.04734
|
|
137 10F+2 -0.00384 0.00000 0.00612 0.00000 -0.01985
|
|
138 10F-2 0.00000 0.01850 0.00000 -0.00216 0.00000
|
|
139 10F+3 0.00000 -0.06734 0.00000 0.04392 0.00000
|
|
140 10F-3 -0.02258 0.00000 0.00906 0.00000 0.01092
|
|
141 4 H 1S 0.03387 -0.01684 0.00972 -0.00214 0.00123
|
|
142 2S -0.55538 0.42668 -0.24634 -0.17467 0.10085
|
|
143 3S -5.48805 0.49906 -0.28813 4.03476 -2.32947
|
|
144 4S -1.02723 -0.48210 0.27834 0.40689 -0.23492
|
|
145 5PX 0.01195 0.00589 0.02235 -0.00589 -0.00520
|
|
146 5PY 0.00690 -0.02235 -0.03171 0.00520 0.01189
|
|
147 5PZ 0.00299 0.00129 -0.00075 0.03427 -0.01978
|
|
148 6PX -0.17908 0.11672 -0.33031 0.04961 0.09199
|
|
149 6PY -0.10339 0.33031 0.26469 -0.09199 -0.15583
|
|
150 6PZ 0.09539 -0.08769 0.05063 -0.32662 0.18857
|
|
151 7PX -2.33484 0.46742 0.83605 1.14618 -1.57613
|
|
152 7PY -1.34802 -0.83605 -1.43280 1.57613 0.67378
|
|
153 7PZ 0.36412 -0.40123 0.23165 1.03267 -0.59621
|
|
154 8D 0 -0.04178 -0.00977 0.00564 0.02823 -0.01630
|
|
155 8D+1 0.00167 -0.00939 -0.00394 -0.02690 0.03232
|
|
156 8D-1 0.00097 0.00394 0.01394 -0.03232 -0.01042
|
|
157 8D+2 0.01009 -0.01760 -0.05616 0.01140 0.03968
|
|
158 8D-2 0.01747 0.03584 0.01760 -0.02651 -0.01140
|
|
159 9D 0 0.59878 0.06770 -0.03908 -0.41615 0.24027
|
|
160 9D+1 0.07058 -0.04087 0.05746 0.34806 -0.35351
|
|
161 9D-1 0.04075 -0.05746 -0.02548 0.35351 0.06014
|
|
162 9D+2 -0.25324 0.35446 0.70874 -0.12161 -0.53278
|
|
163 9D-2 -0.43862 -0.29945 -0.35446 0.39235 0.12161
|
|
164 10F 0 -0.01092 0.01222 -0.00705 -0.00514 0.00297
|
|
165 10F+1 0.02842 0.00192 -0.01317 -0.03412 0.02290
|
|
166 10F-1 0.01641 0.01317 0.01329 -0.02290 0.00767
|
|
167 10F+2 0.00192 -0.01066 -0.01234 0.00953 -0.00334
|
|
168 10F-2 0.00332 0.00004 0.01066 0.01434 -0.00953
|
|
169 10F+3 0.00000 0.03367 0.05832 -0.02196 -0.03803
|
|
170 10F-3 -0.02258 0.00785 -0.00453 0.00946 -0.00546
|
|
171 5 H 1S 0.03387 0.01684 0.00972 0.00214 0.00123
|
|
172 2S -0.55538 -0.42668 -0.24634 0.17467 0.10085
|
|
173 3S -5.48805 -0.49906 -0.28813 -4.03476 -2.32947
|
|
174 4S -1.02723 0.48210 0.27834 -0.40689 -0.23492
|
|
175 5PX -0.01195 0.00589 -0.02235 -0.00589 0.00520
|
|
176 5PY 0.00690 0.02235 -0.03171 -0.00520 0.01189
|
|
177 5PZ 0.00299 -0.00129 -0.00075 -0.03427 -0.01978
|
|
178 6PX 0.17908 0.11672 0.33031 0.04961 -0.09199
|
|
179 6PY -0.10339 -0.33031 0.26469 0.09199 -0.15583
|
|
180 6PZ 0.09539 0.08769 0.05063 0.32662 0.18857
|
|
181 7PX 2.33484 0.46742 -0.83605 1.14618 1.57613
|
|
182 7PY -1.34802 0.83605 -1.43280 -1.57613 0.67378
|
|
183 7PZ 0.36412 0.40123 0.23165 -1.03267 -0.59621
|
|
184 8D 0 -0.04178 0.00977 0.00564 -0.02823 -0.01630
|
|
185 8D+1 -0.00167 -0.00939 0.00394 -0.02690 -0.03232
|
|
186 8D-1 0.00097 -0.00394 0.01394 0.03232 -0.01042
|
|
187 8D+2 0.01009 0.01760 -0.05616 -0.01140 0.03968
|
|
188 8D-2 -0.01747 0.03584 -0.01760 -0.02651 0.01140
|
|
189 9D 0 0.59878 -0.06770 -0.03908 0.41615 0.24027
|
|
190 9D+1 -0.07058 -0.04087 -0.05746 0.34806 0.35351
|
|
191 9D-1 0.04075 0.05746 -0.02548 -0.35351 0.06014
|
|
192 9D+2 -0.25324 -0.35446 0.70874 0.12161 -0.53278
|
|
193 9D-2 0.43862 -0.29945 0.35446 0.39235 -0.12161
|
|
194 10F 0 -0.01092 -0.01222 -0.00705 0.00514 0.00297
|
|
195 10F+1 -0.02842 0.00192 0.01317 -0.03412 -0.02290
|
|
196 10F-1 0.01641 -0.01317 0.01329 0.02290 0.00767
|
|
197 10F+2 0.00192 0.01066 -0.01234 -0.00953 -0.00334
|
|
198 10F-2 -0.00332 0.00004 -0.01066 0.01434 0.00953
|
|
199 10F+3 0.00000 0.03367 -0.05832 -0.02196 0.03803
|
|
200 10F-3 -0.02258 -0.00785 -0.00453 -0.00946 -0.00546
|
|
201 6 H 1S -0.03387 0.00000 0.01944 0.00000 -0.00247
|
|
202 2S 0.55538 0.00000 -0.49269 0.00000 -0.20169
|
|
203 3S 5.48805 0.00000 -0.57627 0.00000 4.65894
|
|
204 4S 1.02723 0.00000 0.55668 0.00000 0.46983
|
|
205 5PX 0.00000 0.04461 0.00000 0.01489 0.00000
|
|
206 5PY -0.01380 0.00000 0.00701 0.00000 -0.00289
|
|
207 5PZ 0.00299 0.00000 0.00149 0.00000 -0.03957
|
|
208 6PX 0.00000 -0.45540 0.00000 -0.20894 0.00000
|
|
209 6PY 0.20679 0.00000 -0.30742 0.00000 -0.00350
|
|
210 6PZ 0.09539 0.00000 -0.10125 0.00000 0.37715
|
|
211 7PX 0.00000 1.91550 0.00000 1.58375 0.00000
|
|
212 7PY 2.69604 0.00000 0.01527 0.00000 2.05616
|
|
213 7PZ 0.36412 0.00000 -0.46330 0.00000 -1.19242
|
|
214 8D 0 0.04178 0.00000 0.01128 0.00000 0.03260
|
|
215 8D+1 0.00000 0.01621 0.00000 0.02908 0.00000
|
|
216 8D-1 0.00193 0.00000 -0.00711 0.00000 0.04556
|
|
217 8D+2 0.02018 0.00000 0.02568 0.00000 0.01992
|
|
218 8D-2 0.00000 -0.06632 0.00000 -0.04626 0.00000
|
|
219 9D 0 -0.59878 0.00000 -0.07817 0.00000 -0.48053
|
|
220 9D+1 0.00000 -0.05865 0.00000 -0.26424 0.00000
|
|
221 9D-1 0.08150 0.00000 -0.07404 0.00000 -0.55215
|
|
222 9D+2 -0.50648 0.00000 -0.09481 0.00000 -0.32214
|
|
223 9D-2 0.00000 0.91339 0.00000 0.60299 0.00000
|
|
224 10F 0 -0.01092 0.00000 0.01411 0.00000 0.00593
|
|
225 10F+1 0.00000 -0.02090 0.00000 -0.00555 0.00000
|
|
226 10F-1 -0.03282 0.00000 -0.00952 0.00000 -0.04734
|
|
227 10F+2 -0.00384 0.00000 0.00612 0.00000 0.01985
|
|
228 10F-2 0.00000 0.01850 0.00000 0.00216 0.00000
|
|
229 10F+3 0.00000 -0.06734 0.00000 -0.04392 0.00000
|
|
230 10F-3 -0.02258 0.00000 0.00906 0.00000 -0.01092
|
|
231 7 H 1S -0.03387 -0.01684 -0.00972 0.00214 0.00123
|
|
232 2S 0.55538 0.42668 0.24634 0.17467 0.10085
|
|
233 3S 5.48805 0.49906 0.28813 -4.03476 -2.32947
|
|
234 4S 1.02723 -0.48210 -0.27834 -0.40689 -0.23492
|
|
235 5PX -0.01195 0.00589 -0.02235 0.00589 -0.00520
|
|
236 5PY 0.00690 0.02235 -0.03171 0.00520 -0.01189
|
|
237 5PZ 0.00299 -0.00129 -0.00075 0.03427 0.01978
|
|
238 6PX 0.17908 0.11672 0.33031 -0.04961 0.09199
|
|
239 6PY -0.10339 -0.33031 0.26469 -0.09199 0.15583
|
|
240 6PZ 0.09539 0.08769 0.05063 -0.32662 -0.18857
|
|
241 7PX 2.33484 0.46742 -0.83605 -1.14618 -1.57613
|
|
242 7PY -1.34802 0.83605 -1.43280 1.57613 -0.67378
|
|
243 7PZ 0.36412 0.40123 0.23165 1.03267 0.59621
|
|
244 8D 0 0.04178 -0.00977 -0.00564 -0.02823 -0.01630
|
|
245 8D+1 0.00167 0.00939 -0.00394 -0.02690 -0.03232
|
|
246 8D-1 -0.00097 0.00394 -0.01394 0.03232 -0.01042
|
|
247 8D+2 -0.01009 -0.01760 0.05616 -0.01140 0.03968
|
|
248 8D-2 0.01747 -0.03584 0.01760 -0.02651 0.01140
|
|
249 9D 0 -0.59878 0.06770 0.03908 0.41615 0.24027
|
|
250 9D+1 0.07058 0.04087 0.05746 0.34806 0.35351
|
|
251 9D-1 -0.04075 -0.05746 0.02548 -0.35351 0.06014
|
|
252 9D+2 0.25324 0.35446 -0.70874 0.12161 -0.53278
|
|
253 9D-2 -0.43862 0.29945 -0.35446 0.39235 -0.12161
|
|
254 10F 0 -0.01092 -0.01222 -0.00705 -0.00514 -0.00297
|
|
255 10F+1 -0.02842 0.00192 0.01317 0.03412 0.02290
|
|
256 10F-1 0.01641 -0.01317 0.01329 -0.02290 -0.00767
|
|
257 10F+2 0.00192 0.01066 -0.01234 0.00953 0.00334
|
|
258 10F-2 -0.00332 0.00004 -0.01066 -0.01434 -0.00953
|
|
259 10F+3 0.00000 0.03367 -0.05832 0.02196 -0.03803
|
|
260 10F-3 -0.02258 -0.00785 -0.00453 0.00946 0.00546
|
|
261 8 H 1S -0.03387 0.01684 -0.00972 -0.00214 0.00123
|
|
262 2S 0.55538 -0.42668 0.24634 -0.17467 0.10085
|
|
263 3S 5.48805 -0.49906 0.28813 4.03476 -2.32947
|
|
264 4S 1.02723 0.48210 -0.27834 0.40689 -0.23492
|
|
265 5PX 0.01195 0.00589 0.02235 0.00589 0.00520
|
|
266 5PY 0.00690 -0.02235 -0.03171 -0.00520 -0.01189
|
|
267 5PZ 0.00299 0.00129 -0.00075 -0.03427 0.01978
|
|
268 6PX -0.17908 0.11672 -0.33031 -0.04961 -0.09199
|
|
269 6PY -0.10339 0.33031 0.26469 0.09199 0.15583
|
|
270 6PZ 0.09539 -0.08769 0.05063 0.32662 -0.18857
|
|
271 7PX -2.33484 0.46742 0.83605 -1.14618 1.57613
|
|
272 7PY -1.34802 -0.83605 -1.43280 -1.57613 -0.67378
|
|
273 7PZ 0.36412 -0.40123 0.23165 -1.03267 0.59621
|
|
274 8D 0 0.04178 0.00977 -0.00564 0.02823 -0.01630
|
|
275 8D+1 -0.00167 0.00939 0.00394 -0.02690 0.03232
|
|
276 8D-1 -0.00097 -0.00394 -0.01394 -0.03232 -0.01042
|
|
277 8D+2 -0.01009 0.01760 0.05616 0.01140 0.03968
|
|
278 8D-2 -0.01747 -0.03584 -0.01760 -0.02651 -0.01140
|
|
279 9D 0 -0.59878 -0.06770 0.03908 -0.41615 0.24027
|
|
280 9D+1 -0.07058 0.04087 -0.05746 0.34806 -0.35351
|
|
281 9D-1 -0.04075 0.05746 0.02548 0.35351 0.06014
|
|
282 9D+2 0.25324 -0.35446 -0.70874 -0.12161 -0.53278
|
|
283 9D-2 0.43862 0.29945 0.35446 0.39235 0.12161
|
|
284 10F 0 -0.01092 0.01222 -0.00705 0.00514 -0.00297
|
|
285 10F+1 0.02842 0.00192 -0.01317 0.03412 -0.02290
|
|
286 10F-1 0.01641 0.01317 0.01329 0.02290 -0.00767
|
|
287 10F+2 0.00192 -0.01066 -0.01234 -0.00953 0.00334
|
|
288 10F-2 0.00332 0.00004 0.01066 -0.01434 0.00953
|
|
289 10F+3 0.00000 0.03367 0.05832 0.02196 0.03803
|
|
290 10F-3 -0.02258 0.00785 -0.00453 -0.00946 0.00546
|
|
101 102 103 104 105
|
|
(EU)--V (EU)--V (A2U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 2.76309 2.76309 2.80946 2.88715 2.88715
|
|
1 1 C 1S 0.00000 0.00000 0.02536 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.12298 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -2.12791 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 10.45245 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 2.10378 0.00000 0.00000
|
|
6 6PX 0.00000 -0.04148 0.00000 -0.01100 0.00000
|
|
7 6PY -0.04148 0.00000 0.00000 0.00000 -0.01100
|
|
8 6PZ 0.00000 0.00000 -0.05412 0.00000 0.00000
|
|
9 7PX 0.00000 -0.11140 0.00000 0.25612 0.00000
|
|
10 7PY -0.11140 0.00000 0.00000 0.00000 0.25612
|
|
11 7PZ 0.00000 0.00000 -0.12510 0.00000 0.00000
|
|
12 8PX 0.00000 3.33318 0.00000 0.32440 0.00000
|
|
13 8PY 3.33318 0.00000 0.00000 0.00000 0.32440
|
|
14 8PZ 0.00000 0.00000 1.25658 0.00000 0.00000
|
|
15 9PX 0.00000 0.40831 0.00000 0.79231 0.00000
|
|
16 9PY 0.40831 0.00000 0.00000 0.00000 0.79231
|
|
17 9PZ 0.00000 0.00000 -0.09796 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.04657 0.00000 0.00000
|
|
19 10D+1 0.00000 0.03121 0.00000 0.03951 0.00000
|
|
20 10D-1 0.03121 0.00000 0.00000 0.00000 0.03951
|
|
21 10D+2 0.02771 0.00000 0.00000 0.00000 -0.05165
|
|
22 10D-2 0.00000 0.02771 0.00000 -0.05165 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.71062 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.21492 0.00000 -0.07649 0.00000
|
|
25 11D-1 -0.21492 0.00000 0.00000 0.00000 -0.07649
|
|
26 11D+2 -0.50024 0.00000 0.00000 0.00000 0.27436
|
|
27 11D-2 0.00000 -0.50024 0.00000 0.27436 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.47866 0.00000 0.00000
|
|
29 12D+1 0.00000 1.29502 0.00000 2.69036 0.00000
|
|
30 12D-1 1.29502 0.00000 0.00000 0.00000 2.69036
|
|
31 12D+2 -1.03033 0.00000 0.00000 0.00000 0.05945
|
|
32 12D-2 0.00000 -1.03033 0.00000 0.05945 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.03232 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.02066 0.00000 0.00991 0.00000
|
|
35 13F-1 -0.02066 0.00000 0.00000 0.00000 0.00991
|
|
36 13F+2 0.00319 0.00000 0.00000 0.00000 0.03477
|
|
37 13F-2 0.00000 0.00319 0.00000 0.03477 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.03934 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.20865 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.15242 0.00000 -0.56752 0.00000
|
|
42 14F-1 -0.15242 0.00000 0.00000 0.00000 -0.56752
|
|
43 14F+2 -0.21275 0.00000 0.00000 0.00000 0.21511
|
|
44 14F-2 0.00000 -0.21275 0.00000 0.21511 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.99200 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.05555 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.00268 0.00000 0.04424 0.00000
|
|
49 15G-1 -0.00268 0.00000 0.00000 0.00000 0.04424
|
|
50 15G+2 0.06280 0.00000 0.00000 0.00000 0.07291
|
|
51 15G-2 0.00000 0.06280 0.00000 0.07291 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.05184 0.00000 0.00000
|
|
54 15G+4 -0.01299 0.00000 0.00000 0.00000 0.03033
|
|
55 15G-4 0.00000 0.01299 0.00000 -0.03033 0.00000
|
|
56 2 C 1S 0.00000 0.00000 -0.02536 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.12298 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 2.12791 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 -10.45245 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 -2.10378 0.00000 0.00000
|
|
61 6PX 0.00000 -0.04148 0.00000 0.01100 0.00000
|
|
62 6PY -0.04148 0.00000 0.00000 0.00000 0.01100
|
|
63 6PZ 0.00000 0.00000 -0.05412 0.00000 0.00000
|
|
64 7PX 0.00000 -0.11140 0.00000 -0.25612 0.00000
|
|
65 7PY -0.11140 0.00000 0.00000 0.00000 -0.25612
|
|
66 7PZ 0.00000 0.00000 -0.12510 0.00000 0.00000
|
|
67 8PX 0.00000 3.33318 0.00000 -0.32440 0.00000
|
|
68 8PY 3.33318 0.00000 0.00000 0.00000 -0.32440
|
|
69 8PZ 0.00000 0.00000 1.25658 0.00000 0.00000
|
|
70 9PX 0.00000 0.40831 0.00000 -0.79231 0.00000
|
|
71 9PY 0.40831 0.00000 0.00000 0.00000 -0.79231
|
|
72 9PZ 0.00000 0.00000 -0.09796 0.00000 0.00000
|
|
73 10D 0 0.00000 0.00000 -0.04657 0.00000 0.00000
|
|
74 10D+1 0.00000 -0.03121 0.00000 0.03951 0.00000
|
|
75 10D-1 -0.03121 0.00000 0.00000 0.00000 0.03951
|
|
76 10D+2 -0.02771 0.00000 0.00000 0.00000 -0.05165
|
|
77 10D-2 0.00000 -0.02771 0.00000 -0.05165 0.00000
|
|
78 11D 0 0.00000 0.00000 0.71062 0.00000 0.00000
|
|
79 11D+1 0.00000 0.21492 0.00000 -0.07649 0.00000
|
|
80 11D-1 0.21492 0.00000 0.00000 0.00000 -0.07649
|
|
81 11D+2 0.50024 0.00000 0.00000 0.00000 0.27436
|
|
82 11D-2 0.00000 0.50024 0.00000 0.27436 0.00000
|
|
83 12D 0 0.00000 0.00000 0.47866 0.00000 0.00000
|
|
84 12D+1 0.00000 -1.29502 0.00000 2.69036 0.00000
|
|
85 12D-1 -1.29502 0.00000 0.00000 0.00000 2.69036
|
|
86 12D+2 1.03033 0.00000 0.00000 0.00000 0.05945
|
|
87 12D-2 0.00000 1.03033 0.00000 0.05945 0.00000
|
|
88 13F 0 0.00000 0.00000 -0.03232 0.00000 0.00000
|
|
89 13F+1 0.00000 -0.02066 0.00000 -0.00991 0.00000
|
|
90 13F-1 -0.02066 0.00000 0.00000 0.00000 -0.00991
|
|
91 13F+2 0.00319 0.00000 0.00000 0.00000 -0.03477
|
|
92 13F-2 0.00000 0.00319 0.00000 -0.03477 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 -0.03934 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 -0.20865 0.00000 0.00000
|
|
96 14F+1 0.00000 -0.15242 0.00000 0.56752 0.00000
|
|
97 14F-1 -0.15242 0.00000 0.00000 0.00000 0.56752
|
|
98 14F+2 -0.21275 0.00000 0.00000 0.00000 -0.21511
|
|
99 14F-2 0.00000 -0.21275 0.00000 -0.21511 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 -0.99200 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 -0.05555 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00268 0.00000 0.04424 0.00000
|
|
104 15G-1 0.00268 0.00000 0.00000 0.00000 0.04424
|
|
105 15G+2 -0.06280 0.00000 0.00000 0.00000 0.07291
|
|
106 15G-2 0.00000 -0.06280 0.00000 0.07291 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.05184 0.00000 0.00000
|
|
109 15G+4 0.01299 0.00000 0.00000 0.00000 0.03033
|
|
110 15G-4 0.00000 -0.01299 0.00000 -0.03033 0.00000
|
|
111 3 H 1S 0.01104 0.00000 0.03489 0.00000 0.00815
|
|
112 2S -0.50959 0.00000 -0.65281 0.00000 0.21607
|
|
113 3S -3.26746 0.00000 -3.05736 0.00000 -2.06752
|
|
114 4S -0.42126 0.00000 -0.29222 0.00000 -0.74348
|
|
115 5PX 0.00000 0.02136 0.00000 -0.04288 0.00000
|
|
116 5PY 0.00278 0.00000 -0.01958 0.00000 0.02389
|
|
117 5PZ -0.00422 0.00000 0.01798 0.00000 0.04002
|
|
118 6PX 0.00000 -0.20947 0.00000 0.40189 0.00000
|
|
119 6PY -0.03706 0.00000 0.38634 0.00000 -0.39770
|
|
120 6PZ 0.00435 0.00000 -0.14021 0.00000 -0.36649
|
|
121 7PX 0.00000 0.26174 0.00000 -1.14254 0.00000
|
|
122 7PY 1.47272 0.00000 1.33027 0.00000 0.95312
|
|
123 7PZ 0.44256 0.00000 1.24449 0.00000 0.34612
|
|
124 8D 0 -0.00796 0.00000 0.04189 0.00000 0.01064
|
|
125 8D+1 0.00000 0.04577 0.00000 0.02345 0.00000
|
|
126 8D-1 0.04449 0.00000 0.01170 0.00000 0.03294
|
|
127 8D+2 0.00134 0.00000 -0.00815 0.00000 -0.02694
|
|
128 8D-2 0.00000 -0.00977 0.00000 -0.04557 0.00000
|
|
129 9D 0 0.03639 0.00000 -0.38862 0.00000 -0.29121
|
|
130 9D+1 0.00000 -0.48280 0.00000 -0.18692 0.00000
|
|
131 9D-1 -0.61705 0.00000 -0.43063 0.00000 -0.37098
|
|
132 9D+2 0.05664 0.00000 0.32579 0.00000 0.06733
|
|
133 9D-2 0.00000 0.02563 0.00000 0.57471 0.00000
|
|
134 10F 0 -0.00458 0.00000 -0.02154 0.00000 -0.00891
|
|
135 10F+1 0.00000 -0.00382 0.00000 0.00786 0.00000
|
|
136 10F-1 0.01325 0.00000 0.02832 0.00000 0.02046
|
|
137 10F+2 -0.01591 0.00000 -0.02499 0.00000 -0.01335
|
|
138 10F-2 0.00000 0.00995 0.00000 -0.02005 0.00000
|
|
139 10F+3 0.00000 -0.02131 0.00000 0.01791 0.00000
|
|
140 10F-3 0.00662 0.00000 -0.01883 0.00000 0.02359
|
|
141 4 H 1S -0.00552 -0.00956 0.03489 -0.00706 -0.00408
|
|
142 2S 0.25479 0.44131 -0.65281 -0.18713 -0.10804
|
|
143 3S 1.63373 2.82970 -3.05736 1.79053 1.03376
|
|
144 4S 0.21063 0.36482 -0.29222 0.64387 0.37174
|
|
145 5PX -0.00804 0.00743 0.01696 0.00720 0.02891
|
|
146 5PY 0.01672 -0.00804 0.00979 0.02891 -0.02619
|
|
147 5PZ 0.00211 0.00365 0.01798 -0.03466 -0.02001
|
|
148 6PX 0.07466 -0.08016 -0.33458 -0.19780 -0.34623
|
|
149 6PY -0.16637 0.07466 -0.19317 -0.34623 0.20199
|
|
150 6PZ -0.00217 -0.00376 -0.14021 0.31739 0.18324
|
|
151 7PX 0.52437 1.16997 -1.15205 0.42920 0.90745
|
|
152 7PY 0.56448 0.52437 -0.66513 0.90745 -0.61863
|
|
153 7PZ -0.22128 -0.38327 1.24449 -0.29974 -0.17306
|
|
154 8D 0 0.00398 0.00690 0.04189 -0.00921 -0.00532
|
|
155 8D+1 -0.00056 0.04481 -0.01013 0.03056 0.00411
|
|
156 8D-1 0.04545 -0.00056 -0.00585 0.00411 0.02582
|
|
157 8D+2 -0.00699 0.00481 0.00407 0.00807 -0.04091
|
|
158 8D-2 0.00481 -0.00144 0.00706 -0.03160 0.00807
|
|
159 9D 0 -0.01820 -0.03152 -0.38862 0.25220 0.14561
|
|
160 9D+1 -0.05813 -0.58348 0.37294 -0.32497 -0.07970
|
|
161 9D-1 -0.51636 -0.05813 0.21532 -0.07970 -0.23294
|
|
162 9D+2 0.03338 0.01343 -0.16290 -0.21970 0.44786
|
|
163 9D-2 0.01343 0.04889 -0.28215 0.19417 -0.21970
|
|
164 10F 0 0.00229 0.00397 -0.02154 0.00771 0.00445
|
|
165 10F+1 0.00739 0.00898 -0.02453 0.01731 0.00545
|
|
166 10F-1 0.00045 0.00739 -0.01416 0.00545 0.01101
|
|
167 10F+2 0.00349 -0.01120 0.01250 0.00290 -0.01837
|
|
168 10F-2 -0.01120 -0.00944 0.02164 -0.01502 0.00290
|
|
169 10F+3 -0.01845 0.01065 0.00000 -0.00895 0.01551
|
|
170 10F-3 -0.00331 -0.00573 -0.01883 -0.02043 -0.01180
|
|
171 5 H 1S -0.00552 0.00956 0.03489 0.00706 -0.00408
|
|
172 2S 0.25479 -0.44131 -0.65281 0.18713 -0.10804
|
|
173 3S 1.63373 -2.82970 -3.05736 -1.79053 1.03376
|
|
174 4S 0.21063 -0.36482 -0.29222 -0.64387 0.37174
|
|
175 5PX 0.00804 0.00743 -0.01696 0.00720 -0.02891
|
|
176 5PY 0.01672 0.00804 0.00979 -0.02891 -0.02619
|
|
177 5PZ 0.00211 -0.00365 0.01798 0.03466 -0.02001
|
|
178 6PX -0.07466 -0.08016 0.33458 -0.19780 0.34623
|
|
179 6PY -0.16637 -0.07466 -0.19317 0.34623 0.20199
|
|
180 6PZ -0.00217 0.00376 -0.14021 -0.31739 0.18324
|
|
181 7PX -0.52437 1.16997 1.15205 0.42920 -0.90745
|
|
182 7PY 0.56448 -0.52437 -0.66513 -0.90745 -0.61863
|
|
183 7PZ -0.22128 0.38327 1.24449 0.29974 -0.17306
|
|
184 8D 0 0.00398 -0.00690 0.04189 0.00921 -0.00532
|
|
185 8D+1 0.00056 0.04481 0.01013 0.03056 -0.00411
|
|
186 8D-1 0.04545 0.00056 -0.00585 -0.00411 0.02582
|
|
187 8D+2 -0.00699 -0.00481 0.00407 -0.00807 -0.04091
|
|
188 8D-2 -0.00481 -0.00144 -0.00706 -0.03160 -0.00807
|
|
189 9D 0 -0.01820 0.03152 -0.38862 -0.25220 0.14561
|
|
190 9D+1 0.05813 -0.58348 -0.37294 -0.32497 0.07970
|
|
191 9D-1 -0.51636 0.05813 0.21532 0.07970 -0.23294
|
|
192 9D+2 0.03338 -0.01343 -0.16290 0.21970 0.44786
|
|
193 9D-2 -0.01343 0.04889 0.28215 0.19417 0.21970
|
|
194 10F 0 0.00229 -0.00397 -0.02154 -0.00771 0.00445
|
|
195 10F+1 -0.00739 0.00898 0.02453 0.01731 -0.00545
|
|
196 10F-1 0.00045 -0.00739 -0.01416 -0.00545 0.01101
|
|
197 10F+2 0.00349 0.01120 0.01250 -0.00290 -0.01837
|
|
198 10F-2 0.01120 -0.00944 -0.02164 -0.01502 -0.00290
|
|
199 10F+3 0.01845 0.01065 0.00000 -0.00895 -0.01551
|
|
200 10F-3 -0.00331 0.00573 -0.01883 0.02043 -0.01180
|
|
201 6 H 1S -0.01104 0.00000 -0.03489 0.00000 0.00815
|
|
202 2S 0.50959 0.00000 0.65281 0.00000 0.21607
|
|
203 3S 3.26746 0.00000 3.05736 0.00000 -2.06752
|
|
204 4S 0.42126 0.00000 0.29222 0.00000 -0.74348
|
|
205 5PX 0.00000 0.02136 0.00000 0.04288 0.00000
|
|
206 5PY 0.00278 0.00000 -0.01958 0.00000 -0.02389
|
|
207 5PZ -0.00422 0.00000 0.01798 0.00000 -0.04002
|
|
208 6PX 0.00000 -0.20947 0.00000 -0.40189 0.00000
|
|
209 6PY -0.03706 0.00000 0.38634 0.00000 0.39770
|
|
210 6PZ 0.00435 0.00000 -0.14021 0.00000 0.36649
|
|
211 7PX 0.00000 0.26174 0.00000 1.14254 0.00000
|
|
212 7PY 1.47272 0.00000 1.33027 0.00000 -0.95312
|
|
213 7PZ 0.44256 0.00000 1.24449 0.00000 -0.34612
|
|
214 8D 0 0.00796 0.00000 -0.04189 0.00000 0.01064
|
|
215 8D+1 0.00000 -0.04577 0.00000 0.02345 0.00000
|
|
216 8D-1 -0.04449 0.00000 -0.01170 0.00000 0.03294
|
|
217 8D+2 -0.00134 0.00000 0.00815 0.00000 -0.02694
|
|
218 8D-2 0.00000 0.00977 0.00000 -0.04557 0.00000
|
|
219 9D 0 -0.03639 0.00000 0.38862 0.00000 -0.29121
|
|
220 9D+1 0.00000 0.48280 0.00000 -0.18692 0.00000
|
|
221 9D-1 0.61705 0.00000 0.43063 0.00000 -0.37098
|
|
222 9D+2 -0.05664 0.00000 -0.32579 0.00000 0.06733
|
|
223 9D-2 0.00000 -0.02563 0.00000 0.57471 0.00000
|
|
224 10F 0 -0.00458 0.00000 -0.02154 0.00000 0.00891
|
|
225 10F+1 0.00000 -0.00382 0.00000 -0.00786 0.00000
|
|
226 10F-1 0.01325 0.00000 0.02832 0.00000 -0.02046
|
|
227 10F+2 -0.01591 0.00000 -0.02499 0.00000 0.01335
|
|
228 10F-2 0.00000 0.00995 0.00000 0.02005 0.00000
|
|
229 10F+3 0.00000 -0.02131 0.00000 -0.01791 0.00000
|
|
230 10F-3 0.00662 0.00000 -0.01883 0.00000 -0.02359
|
|
231 7 H 1S 0.00552 -0.00956 -0.03489 0.00706 -0.00408
|
|
232 2S -0.25479 0.44131 0.65281 0.18713 -0.10804
|
|
233 3S -1.63373 2.82970 3.05736 -1.79053 1.03376
|
|
234 4S -0.21063 0.36482 0.29222 -0.64387 0.37174
|
|
235 5PX 0.00804 0.00743 -0.01696 -0.00720 0.02891
|
|
236 5PY 0.01672 0.00804 0.00979 0.02891 0.02619
|
|
237 5PZ 0.00211 -0.00365 0.01798 -0.03466 0.02001
|
|
238 6PX -0.07466 -0.08016 0.33458 0.19780 -0.34623
|
|
239 6PY -0.16637 -0.07466 -0.19317 -0.34623 -0.20199
|
|
240 6PZ -0.00217 0.00376 -0.14021 0.31739 -0.18324
|
|
241 7PX -0.52437 1.16997 1.15205 -0.42920 0.90745
|
|
242 7PY 0.56448 -0.52437 -0.66513 0.90745 0.61863
|
|
243 7PZ -0.22128 0.38327 1.24449 -0.29974 0.17306
|
|
244 8D 0 -0.00398 0.00690 -0.04189 0.00921 -0.00532
|
|
245 8D+1 -0.00056 -0.04481 -0.01013 0.03056 -0.00411
|
|
246 8D-1 -0.04545 -0.00056 0.00585 -0.00411 0.02582
|
|
247 8D+2 0.00699 0.00481 -0.00407 -0.00807 -0.04091
|
|
248 8D-2 0.00481 0.00144 0.00706 -0.03160 -0.00807
|
|
249 9D 0 0.01820 -0.03152 0.38862 -0.25220 0.14561
|
|
250 9D+1 -0.05813 0.58348 0.37294 -0.32497 0.07970
|
|
251 9D-1 0.51636 -0.05813 -0.21532 0.07970 -0.23294
|
|
252 9D+2 -0.03338 0.01343 0.16290 0.21970 0.44786
|
|
253 9D-2 0.01343 -0.04889 -0.28215 0.19417 0.21970
|
|
254 10F 0 0.00229 -0.00397 -0.02154 0.00771 -0.00445
|
|
255 10F+1 -0.00739 0.00898 0.02453 -0.01731 0.00545
|
|
256 10F-1 0.00045 -0.00739 -0.01416 0.00545 -0.01101
|
|
257 10F+2 0.00349 0.01120 0.01250 0.00290 0.01837
|
|
258 10F-2 0.01120 -0.00944 -0.02164 0.01502 0.00290
|
|
259 10F+3 0.01845 0.01065 0.00000 0.00895 0.01551
|
|
260 10F-3 -0.00331 0.00573 -0.01883 -0.02043 0.01180
|
|
261 8 H 1S 0.00552 0.00956 -0.03489 -0.00706 -0.00408
|
|
262 2S -0.25479 -0.44131 0.65281 -0.18713 -0.10804
|
|
263 3S -1.63373 -2.82970 3.05736 1.79053 1.03376
|
|
264 4S -0.21063 -0.36482 0.29222 0.64387 0.37174
|
|
265 5PX -0.00804 0.00743 0.01696 -0.00720 -0.02891
|
|
266 5PY 0.01672 -0.00804 0.00979 -0.02891 0.02619
|
|
267 5PZ 0.00211 0.00365 0.01798 0.03466 0.02001
|
|
268 6PX 0.07466 -0.08016 -0.33458 0.19780 0.34623
|
|
269 6PY -0.16637 0.07466 -0.19317 0.34623 -0.20199
|
|
270 6PZ -0.00217 -0.00376 -0.14021 -0.31739 -0.18324
|
|
271 7PX 0.52437 1.16997 -1.15205 -0.42920 -0.90745
|
|
272 7PY 0.56448 0.52437 -0.66513 -0.90745 0.61863
|
|
273 7PZ -0.22128 -0.38327 1.24449 0.29974 0.17306
|
|
274 8D 0 -0.00398 -0.00690 -0.04189 -0.00921 -0.00532
|
|
275 8D+1 0.00056 -0.04481 0.01013 0.03056 0.00411
|
|
276 8D-1 -0.04545 0.00056 0.00585 0.00411 0.02582
|
|
277 8D+2 0.00699 -0.00481 -0.00407 0.00807 -0.04091
|
|
278 8D-2 -0.00481 0.00144 -0.00706 -0.03160 0.00807
|
|
279 9D 0 0.01820 0.03152 0.38862 0.25220 0.14561
|
|
280 9D+1 0.05813 0.58348 -0.37294 -0.32497 -0.07970
|
|
281 9D-1 0.51636 0.05813 -0.21532 -0.07970 -0.23294
|
|
282 9D+2 -0.03338 -0.01343 0.16290 -0.21970 0.44786
|
|
283 9D-2 -0.01343 -0.04889 0.28215 0.19417 -0.21970
|
|
284 10F 0 0.00229 0.00397 -0.02154 -0.00771 -0.00445
|
|
285 10F+1 0.00739 0.00898 -0.02453 -0.01731 -0.00545
|
|
286 10F-1 0.00045 0.00739 -0.01416 -0.00545 -0.01101
|
|
287 10F+2 0.00349 -0.01120 0.01250 -0.00290 0.01837
|
|
288 10F-2 -0.01120 -0.00944 0.02164 0.01502 -0.00290
|
|
289 10F+3 -0.01845 0.01065 0.00000 0.00895 -0.01551
|
|
290 10F-3 -0.00331 -0.00573 -0.01883 0.02043 0.01180
|
|
106 107 108 109 110
|
|
(A1G)--V (EG)--V (EG)--V (A1G)--V (A1U)--V
|
|
Eigenvalues -- 2.88998 2.91236 2.91236 3.05239 3.08333
|
|
1 1 C 1S 0.00874 0.00000 0.00000 0.04875 0.00000
|
|
2 2S -0.07328 0.00000 0.00000 -0.10286 0.00000
|
|
3 3S -1.04624 0.00000 0.00000 -0.76665 0.00000
|
|
4 4S 2.51282 0.00000 0.00000 3.22707 0.00000
|
|
5 5S 2.06789 0.00000 0.00000 2.69755 0.00000
|
|
6 6PX 0.00000 0.00000 0.01546 0.00000 0.00000
|
|
7 6PY 0.00000 0.01546 0.00000 0.00000 0.00000
|
|
8 6PZ 0.07344 0.00000 0.00000 0.10352 0.00000
|
|
9 7PX 0.00000 0.00000 -0.37187 0.00000 0.00000
|
|
10 7PY 0.00000 -0.37187 0.00000 0.00000 0.00000
|
|
11 7PZ -0.19444 0.00000 0.00000 1.09873 0.00000
|
|
12 8PX 0.00000 0.00000 2.94306 0.00000 0.00000
|
|
13 8PY 0.00000 2.94306 0.00000 0.00000 0.00000
|
|
14 8PZ 0.69848 0.00000 0.00000 0.12035 0.00000
|
|
15 9PX 0.00000 0.00000 0.90959 0.00000 0.00000
|
|
16 9PY 0.00000 0.90959 0.00000 0.00000 0.00000
|
|
17 9PZ -0.64955 0.00000 0.00000 -0.39445 0.00000
|
|
18 10D 0 0.03772 0.00000 0.00000 0.06166 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.03533 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.03533 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.03793 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.03793 0.00000 0.00000
|
|
23 11D 0 -0.20813 0.00000 0.00000 -0.42021 0.00000
|
|
24 11D+1 0.00000 0.00000 0.03645 0.00000 0.00000
|
|
25 11D-1 0.00000 0.03645 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.35999 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.35999 0.00000 0.00000
|
|
28 12D 0 -0.08643 0.00000 0.00000 1.21265 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.87787 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.87787 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.58142 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.58142 0.00000 0.00000
|
|
33 13F 0 -0.04030 0.00000 0.00000 0.02990 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.03590 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.03590 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.03627 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.03627 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.05510
|
|
39 13F-3 -0.01085 0.00000 0.00000 -0.02900 0.00000
|
|
40 14F 0 0.35939 0.00000 0.00000 -0.50932 0.00000
|
|
41 14F+1 0.00000 0.00000 0.75545 0.00000 0.00000
|
|
42 14F-1 0.00000 0.75545 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.28370 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.28370 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.37180
|
|
46 14F-3 -0.42028 0.00000 0.00000 -0.43873 0.00000
|
|
47 15G 0 0.01789 0.00000 0.00000 0.00608 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.06784 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.06784 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.05854 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 -0.05854 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.06797
|
|
53 15G-3 -0.05794 0.00000 0.00000 0.00719 0.00000
|
|
54 15G+4 0.00000 0.08358 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.08358 0.00000 0.00000
|
|
56 2 C 1S 0.00874 0.00000 0.00000 0.04875 0.00000
|
|
57 2S -0.07328 0.00000 0.00000 -0.10286 0.00000
|
|
58 3S -1.04624 0.00000 0.00000 -0.76665 0.00000
|
|
59 4S 2.51282 0.00000 0.00000 3.22707 0.00000
|
|
60 5S 2.06789 0.00000 0.00000 2.69755 0.00000
|
|
61 6PX 0.00000 0.00000 -0.01546 0.00000 0.00000
|
|
62 6PY 0.00000 -0.01546 0.00000 0.00000 0.00000
|
|
63 6PZ -0.07344 0.00000 0.00000 -0.10352 0.00000
|
|
64 7PX 0.00000 0.00000 0.37187 0.00000 0.00000
|
|
65 7PY 0.00000 0.37187 0.00000 0.00000 0.00000
|
|
66 7PZ 0.19444 0.00000 0.00000 -1.09873 0.00000
|
|
67 8PX 0.00000 0.00000 -2.94306 0.00000 0.00000
|
|
68 8PY 0.00000 -2.94306 0.00000 0.00000 0.00000
|
|
69 8PZ -0.69848 0.00000 0.00000 -0.12035 0.00000
|
|
70 9PX 0.00000 0.00000 -0.90959 0.00000 0.00000
|
|
71 9PY 0.00000 -0.90959 0.00000 0.00000 0.00000
|
|
72 9PZ 0.64955 0.00000 0.00000 0.39445 0.00000
|
|
73 10D 0 0.03772 0.00000 0.00000 0.06166 0.00000
|
|
74 10D+1 0.00000 0.00000 -0.03533 0.00000 0.00000
|
|
75 10D-1 0.00000 -0.03533 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00000 -0.03793 0.00000 0.00000 0.00000
|
|
77 10D-2 0.00000 0.00000 -0.03793 0.00000 0.00000
|
|
78 11D 0 -0.20813 0.00000 0.00000 -0.42021 0.00000
|
|
79 11D+1 0.00000 0.00000 0.03645 0.00000 0.00000
|
|
80 11D-1 0.00000 0.03645 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00000 0.35999 0.00000 0.00000 0.00000
|
|
82 11D-2 0.00000 0.00000 0.35999 0.00000 0.00000
|
|
83 12D 0 -0.08643 0.00000 0.00000 1.21265 0.00000
|
|
84 12D+1 0.00000 0.00000 -0.87787 0.00000 0.00000
|
|
85 12D-1 0.00000 -0.87787 0.00000 0.00000 0.00000
|
|
86 12D+2 0.00000 0.58142 0.00000 0.00000 0.00000
|
|
87 12D-2 0.00000 0.00000 0.58142 0.00000 0.00000
|
|
88 13F 0 0.04030 0.00000 0.00000 -0.02990 0.00000
|
|
89 13F+1 0.00000 0.00000 0.03590 0.00000 0.00000
|
|
90 13F-1 0.00000 0.03590 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00000 -0.03627 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 -0.03627 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 -0.05510
|
|
94 13F-3 0.01085 0.00000 0.00000 0.02900 0.00000
|
|
95 14F 0 -0.35939 0.00000 0.00000 0.50932 0.00000
|
|
96 14F+1 0.00000 0.00000 -0.75545 0.00000 0.00000
|
|
97 14F-1 0.00000 -0.75545 0.00000 0.00000 0.00000
|
|
98 14F+2 0.00000 0.28370 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.28370 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.37180
|
|
101 14F-3 0.42028 0.00000 0.00000 0.43873 0.00000
|
|
102 15G 0 0.01789 0.00000 0.00000 0.00608 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.06784 0.00000 0.00000
|
|
104 15G-1 0.00000 -0.06784 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 -0.05854 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 -0.05854 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.06797
|
|
108 15G-3 -0.05794 0.00000 0.00000 0.00719 0.00000
|
|
109 15G+4 0.00000 0.08358 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 -0.08358 0.00000 0.00000
|
|
111 3 H 1S 0.00248 0.00516 0.00000 0.02686 0.00000
|
|
112 2S 0.07150 -0.43677 0.00000 -0.04771 0.00000
|
|
113 3S -1.74021 -0.07878 0.00000 -1.81668 0.00000
|
|
114 4S -0.09732 -0.33164 0.00000 -0.35764 0.00000
|
|
115 5PX 0.00000 0.00000 -0.01574 0.00000 -0.05049
|
|
116 5PY -0.03907 0.00054 0.00000 0.00560 0.00000
|
|
117 5PZ 0.02870 0.01789 0.00000 -0.00165 0.00000
|
|
118 6PX 0.00000 0.00000 0.19081 0.00000 0.38960
|
|
119 6PY 0.47610 0.13288 0.00000 -0.00027 0.00000
|
|
120 6PZ -0.18140 -0.13510 0.00000 0.05147 0.00000
|
|
121 7PX 0.00000 0.00000 -1.10027 0.00000 -0.42838
|
|
122 7PY 0.08958 0.06446 0.00000 1.04647 0.00000
|
|
123 7PZ 0.71581 -0.11095 0.00000 0.47931 0.00000
|
|
124 8D 0 0.04817 0.00160 0.00000 0.02145 0.00000
|
|
125 8D+1 0.00000 0.00000 -0.06440 0.00000 0.01983
|
|
126 8D-1 -0.02990 0.00038 0.00000 0.00512 0.00000
|
|
127 8D+2 0.00829 0.02032 0.00000 -0.03880 0.00000
|
|
128 8D-2 0.00000 0.00000 -0.04134 0.00000 -0.05152
|
|
129 9D 0 -0.45937 0.18175 0.00000 -0.19986 0.00000
|
|
130 9D+1 0.00000 0.00000 0.68642 0.00000 -0.21596
|
|
131 9D-1 0.14792 0.14680 0.00000 -0.22763 0.00000
|
|
132 9D+2 0.00521 -0.07122 0.00000 0.48603 0.00000
|
|
133 9D-2 0.00000 0.00000 0.58733 0.00000 0.50921
|
|
134 10F 0 0.00253 0.03744 0.00000 -0.02770 0.00000
|
|
135 10F+1 0.00000 0.00000 0.01707 0.00000 -0.01438
|
|
136 10F-1 0.00849 -0.02557 0.00000 0.01258 0.00000
|
|
137 10F+2 -0.01464 0.01466 0.00000 -0.01446 0.00000
|
|
138 10F-2 0.00000 0.00000 -0.02769 0.00000 -0.00793
|
|
139 10F+3 0.00000 0.00000 0.04041 0.00000 -0.00025
|
|
140 10F-3 -0.00132 0.00723 0.00000 -0.00541 0.00000
|
|
141 4 H 1S 0.00248 -0.00258 -0.00447 0.02686 0.00000
|
|
142 2S 0.07150 0.21839 0.37825 -0.04771 0.00000
|
|
143 3S -1.74021 0.03939 0.06822 -1.81668 0.00000
|
|
144 4S -0.09732 0.16582 0.28721 -0.35764 0.00000
|
|
145 5PX 0.03383 0.00705 -0.00353 -0.00485 0.02525
|
|
146 5PY 0.01953 -0.01167 0.00705 -0.00280 -0.04373
|
|
147 5PZ 0.02870 -0.00895 -0.01550 -0.00165 0.00000
|
|
148 6PX -0.41232 -0.02509 0.14736 0.00024 -0.19480
|
|
149 6PY -0.23805 0.17633 -0.02509 0.00014 0.33740
|
|
150 6PZ -0.18140 0.06755 0.11700 0.05147 0.00000
|
|
151 7PX -0.07758 0.50435 -0.22672 -0.90627 0.21419
|
|
152 7PY -0.04479 -0.80909 0.50435 -0.52323 -0.37099
|
|
153 7PZ 0.71581 0.05547 0.09609 0.47931 0.00000
|
|
154 8D 0 0.04817 -0.00080 -0.00138 0.02145 0.00000
|
|
155 8D+1 0.02589 0.02805 -0.01581 -0.00443 -0.00992
|
|
156 8D-1 0.01495 -0.04820 0.02805 -0.00256 0.01718
|
|
157 8D+2 -0.00414 -0.02592 0.02670 0.01940 -0.04462
|
|
158 8D-2 -0.00718 0.02670 0.00491 0.03361 0.02576
|
|
159 9D 0 -0.45937 -0.09088 -0.15740 -0.19986 0.00000
|
|
160 9D+1 -0.12810 -0.23366 0.28171 0.19713 0.10798
|
|
161 9D-1 -0.07396 0.55152 -0.23366 0.11381 -0.18703
|
|
162 9D+2 -0.00260 0.42269 -0.28516 -0.24302 0.44099
|
|
163 9D-2 -0.00451 -0.28516 0.09342 -0.42092 -0.25460
|
|
164 10F 0 0.00253 -0.01872 -0.03243 -0.02770 0.00000
|
|
165 10F+1 -0.00735 -0.01847 -0.01491 -0.01089 0.00719
|
|
166 10F-1 -0.00424 0.00641 -0.01847 -0.00629 -0.01245
|
|
167 10F+2 0.00732 -0.01711 0.01834 0.00723 -0.00686
|
|
168 10F-2 0.01268 0.01834 0.00407 0.01252 0.00396
|
|
169 10F+3 0.00000 0.03499 -0.02020 0.00000 -0.00025
|
|
170 10F-3 -0.00132 -0.00361 -0.00626 -0.00541 0.00000
|
|
171 5 H 1S 0.00248 -0.00258 0.00447 0.02686 0.00000
|
|
172 2S 0.07150 0.21839 -0.37825 -0.04771 0.00000
|
|
173 3S -1.74021 0.03939 -0.06822 -1.81668 0.00000
|
|
174 4S -0.09732 0.16582 -0.28721 -0.35764 0.00000
|
|
175 5PX -0.03383 -0.00705 -0.00353 0.00485 0.02525
|
|
176 5PY 0.01953 -0.01167 -0.00705 -0.00280 0.04373
|
|
177 5PZ 0.02870 -0.00895 0.01550 -0.00165 0.00000
|
|
178 6PX 0.41232 0.02509 0.14736 -0.00024 -0.19480
|
|
179 6PY -0.23805 0.17633 0.02509 0.00014 -0.33740
|
|
180 6PZ -0.18140 0.06755 -0.11700 0.05147 0.00000
|
|
181 7PX 0.07758 -0.50435 -0.22672 0.90627 0.21419
|
|
182 7PY -0.04479 -0.80909 -0.50435 -0.52323 0.37099
|
|
183 7PZ 0.71581 0.05547 -0.09609 0.47931 0.00000
|
|
184 8D 0 0.04817 -0.00080 0.00138 0.02145 0.00000
|
|
185 8D+1 -0.02589 -0.02805 -0.01581 0.00443 -0.00992
|
|
186 8D-1 0.01495 -0.04820 -0.02805 -0.00256 -0.01718
|
|
187 8D+2 -0.00414 -0.02592 -0.02670 0.01940 0.04462
|
|
188 8D-2 0.00718 -0.02670 0.00491 -0.03361 0.02576
|
|
189 9D 0 -0.45937 -0.09088 0.15740 -0.19986 0.00000
|
|
190 9D+1 0.12810 0.23366 0.28171 -0.19713 0.10798
|
|
191 9D-1 -0.07396 0.55152 0.23366 0.11381 0.18703
|
|
192 9D+2 -0.00260 0.42269 0.28516 -0.24302 -0.44099
|
|
193 9D-2 0.00451 0.28516 0.09342 0.42092 -0.25460
|
|
194 10F 0 0.00253 -0.01872 0.03243 -0.02770 0.00000
|
|
195 10F+1 0.00735 0.01847 -0.01491 0.01089 0.00719
|
|
196 10F-1 -0.00424 0.00641 0.01847 -0.00629 0.01245
|
|
197 10F+2 0.00732 -0.01711 -0.01834 0.00723 0.00686
|
|
198 10F-2 -0.01268 -0.01834 0.00407 -0.01252 0.00396
|
|
199 10F+3 0.00000 -0.03499 -0.02020 0.00000 -0.00025
|
|
200 10F-3 -0.00132 -0.00361 0.00626 -0.00541 0.00000
|
|
201 6 H 1S 0.00248 0.00516 0.00000 0.02686 0.00000
|
|
202 2S 0.07150 -0.43677 0.00000 -0.04771 0.00000
|
|
203 3S -1.74021 -0.07878 0.00000 -1.81668 0.00000
|
|
204 4S -0.09732 -0.33164 0.00000 -0.35764 0.00000
|
|
205 5PX 0.00000 0.00000 0.01574 0.00000 -0.05049
|
|
206 5PY 0.03907 -0.00054 0.00000 -0.00560 0.00000
|
|
207 5PZ -0.02870 -0.01789 0.00000 0.00165 0.00000
|
|
208 6PX 0.00000 0.00000 -0.19081 0.00000 0.38960
|
|
209 6PY -0.47610 -0.13288 0.00000 0.00027 0.00000
|
|
210 6PZ 0.18140 0.13510 0.00000 -0.05147 0.00000
|
|
211 7PX 0.00000 0.00000 1.10027 0.00000 -0.42838
|
|
212 7PY -0.08958 -0.06446 0.00000 -1.04647 0.00000
|
|
213 7PZ -0.71581 0.11095 0.00000 -0.47931 0.00000
|
|
214 8D 0 0.04817 0.00160 0.00000 0.02145 0.00000
|
|
215 8D+1 0.00000 0.00000 -0.06440 0.00000 -0.01983
|
|
216 8D-1 -0.02990 0.00038 0.00000 0.00512 0.00000
|
|
217 8D+2 0.00829 0.02032 0.00000 -0.03880 0.00000
|
|
218 8D-2 0.00000 0.00000 -0.04134 0.00000 0.05152
|
|
219 9D 0 -0.45937 0.18175 0.00000 -0.19986 0.00000
|
|
220 9D+1 0.00000 0.00000 0.68642 0.00000 0.21596
|
|
221 9D-1 0.14792 0.14680 0.00000 -0.22763 0.00000
|
|
222 9D+2 0.00521 -0.07122 0.00000 0.48603 0.00000
|
|
223 9D-2 0.00000 0.00000 0.58733 0.00000 -0.50921
|
|
224 10F 0 -0.00253 -0.03744 0.00000 0.02770 0.00000
|
|
225 10F+1 0.00000 0.00000 -0.01707 0.00000 -0.01438
|
|
226 10F-1 -0.00849 0.02557 0.00000 -0.01258 0.00000
|
|
227 10F+2 0.01464 -0.01466 0.00000 0.01446 0.00000
|
|
228 10F-2 0.00000 0.00000 0.02769 0.00000 -0.00793
|
|
229 10F+3 0.00000 0.00000 -0.04041 0.00000 -0.00025
|
|
230 10F-3 0.00132 -0.00723 0.00000 0.00541 0.00000
|
|
231 7 H 1S 0.00248 -0.00258 0.00447 0.02686 0.00000
|
|
232 2S 0.07150 0.21839 -0.37825 -0.04771 0.00000
|
|
233 3S -1.74021 0.03939 -0.06822 -1.81668 0.00000
|
|
234 4S -0.09732 0.16582 -0.28721 -0.35764 0.00000
|
|
235 5PX 0.03383 0.00705 0.00353 -0.00485 0.02525
|
|
236 5PY -0.01953 0.01167 0.00705 0.00280 0.04373
|
|
237 5PZ -0.02870 0.00895 -0.01550 0.00165 0.00000
|
|
238 6PX -0.41232 -0.02509 -0.14736 0.00024 -0.19480
|
|
239 6PY 0.23805 -0.17633 -0.02509 -0.00014 -0.33740
|
|
240 6PZ 0.18140 -0.06755 0.11700 -0.05147 0.00000
|
|
241 7PX -0.07758 0.50435 0.22672 -0.90627 0.21419
|
|
242 7PY 0.04479 0.80909 0.50435 0.52323 0.37099
|
|
243 7PZ -0.71581 -0.05547 0.09609 -0.47931 0.00000
|
|
244 8D 0 0.04817 -0.00080 0.00138 0.02145 0.00000
|
|
245 8D+1 -0.02589 -0.02805 -0.01581 0.00443 0.00992
|
|
246 8D-1 0.01495 -0.04820 -0.02805 -0.00256 0.01718
|
|
247 8D+2 -0.00414 -0.02592 -0.02670 0.01940 -0.04462
|
|
248 8D-2 0.00718 -0.02670 0.00491 -0.03361 -0.02576
|
|
249 9D 0 -0.45937 -0.09088 0.15740 -0.19986 0.00000
|
|
250 9D+1 0.12810 0.23366 0.28171 -0.19713 -0.10798
|
|
251 9D-1 -0.07396 0.55152 0.23366 0.11381 -0.18703
|
|
252 9D+2 -0.00260 0.42269 0.28516 -0.24302 0.44099
|
|
253 9D-2 0.00451 0.28516 0.09342 0.42092 0.25460
|
|
254 10F 0 -0.00253 0.01872 -0.03243 0.02770 0.00000
|
|
255 10F+1 -0.00735 -0.01847 0.01491 -0.01089 0.00719
|
|
256 10F-1 0.00424 -0.00641 -0.01847 0.00629 0.01245
|
|
257 10F+2 -0.00732 0.01711 0.01834 -0.00723 0.00686
|
|
258 10F-2 0.01268 0.01834 -0.00407 0.01252 0.00396
|
|
259 10F+3 0.00000 0.03499 0.02020 0.00000 -0.00025
|
|
260 10F-3 0.00132 0.00361 -0.00626 0.00541 0.00000
|
|
261 8 H 1S 0.00248 -0.00258 -0.00447 0.02686 0.00000
|
|
262 2S 0.07150 0.21839 0.37825 -0.04771 0.00000
|
|
263 3S -1.74021 0.03939 0.06822 -1.81668 0.00000
|
|
264 4S -0.09732 0.16582 0.28721 -0.35764 0.00000
|
|
265 5PX -0.03383 -0.00705 0.00353 0.00485 0.02525
|
|
266 5PY -0.01953 0.01167 -0.00705 0.00280 -0.04373
|
|
267 5PZ -0.02870 0.00895 0.01550 0.00165 0.00000
|
|
268 6PX 0.41232 0.02509 -0.14736 -0.00024 -0.19480
|
|
269 6PY 0.23805 -0.17633 0.02509 -0.00014 0.33740
|
|
270 6PZ 0.18140 -0.06755 -0.11700 -0.05147 0.00000
|
|
271 7PX 0.07758 -0.50435 0.22672 0.90627 0.21419
|
|
272 7PY 0.04479 0.80909 -0.50435 0.52323 -0.37099
|
|
273 7PZ -0.71581 -0.05547 -0.09609 -0.47931 0.00000
|
|
274 8D 0 0.04817 -0.00080 -0.00138 0.02145 0.00000
|
|
275 8D+1 0.02589 0.02805 -0.01581 -0.00443 0.00992
|
|
276 8D-1 0.01495 -0.04820 0.02805 -0.00256 -0.01718
|
|
277 8D+2 -0.00414 -0.02592 0.02670 0.01940 0.04462
|
|
278 8D-2 -0.00718 0.02670 0.00491 0.03361 -0.02576
|
|
279 9D 0 -0.45937 -0.09088 -0.15740 -0.19986 0.00000
|
|
280 9D+1 -0.12810 -0.23366 0.28171 0.19713 -0.10798
|
|
281 9D-1 -0.07396 0.55152 -0.23366 0.11381 0.18703
|
|
282 9D+2 -0.00260 0.42269 -0.28516 -0.24302 -0.44099
|
|
283 9D-2 -0.00451 -0.28516 0.09342 -0.42092 0.25460
|
|
284 10F 0 -0.00253 0.01872 0.03243 0.02770 0.00000
|
|
285 10F+1 0.00735 0.01847 0.01491 0.01089 0.00719
|
|
286 10F-1 0.00424 -0.00641 0.01847 0.00629 -0.01245
|
|
287 10F+2 -0.00732 0.01711 -0.01834 -0.00723 -0.00686
|
|
288 10F-2 -0.01268 -0.01834 -0.00407 -0.01252 0.00396
|
|
289 10F+3 0.00000 -0.03499 0.02020 0.00000 -0.00025
|
|
290 10F-3 0.00132 0.00361 0.00626 0.00541 0.00000
|
|
111 112 113 114 115
|
|
(A2G)--V (EU)--V (EU)--V (A2U)--V (A1U)--V
|
|
Eigenvalues -- 3.16161 3.19437 3.19437 3.19468 3.30898
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00758 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.03600 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.06389 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -1.61236 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -1.73076 0.00000
|
|
6 6PX 0.00000 0.00000 0.06777 0.00000 0.00000
|
|
7 6PY 0.00000 0.06777 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.08590 0.00000
|
|
9 7PX 0.00000 0.00000 -0.09071 0.00000 0.00000
|
|
10 7PY 0.00000 -0.09071 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.19179 0.00000
|
|
12 8PX 0.00000 0.00000 3.90333 0.00000 0.00000
|
|
13 8PY 0.00000 3.90333 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 6.23826 0.00000
|
|
15 9PX 0.00000 0.00000 0.05943 0.00000 0.00000
|
|
16 9PY 0.00000 0.05943 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.93169 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.03250 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.04513 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.04513 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.02158 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.02158 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.36718 0.00000
|
|
24 11D+1 0.00000 0.00000 0.46915 0.00000 0.00000
|
|
25 11D-1 0.00000 0.46915 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.14819 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.14819 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.53013 0.00000
|
|
29 12D+1 0.00000 0.00000 2.25648 0.00000 0.00000
|
|
30 12D-1 0.00000 2.25648 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.17272 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.17272 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.03155 0.00000
|
|
34 13F+1 0.00000 0.00000 0.01768 0.00000 0.00000
|
|
35 13F-1 0.00000 0.01768 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.04401 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.04401 0.00000 0.00000
|
|
38 13F+3 -0.03303 0.00000 0.00000 0.00000 -0.01911
|
|
39 13F-3 0.00000 0.00000 0.00000 0.02693 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.57646 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.42278 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.42278 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -1.22451 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -1.22451 0.00000 0.00000
|
|
45 14F+3 -0.74984 0.00000 0.00000 0.00000 1.86810
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.39446 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.12758 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.09255 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.09255 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.06870 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 -0.06870 0.00000 0.00000
|
|
52 15G+3 -0.16937 0.00000 0.00000 0.00000 0.19094
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.08245 0.00000
|
|
54 15G+4 0.00000 0.03333 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.03333 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 -0.00758 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.03600 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.06389 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 1.61236 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 1.73076 0.00000
|
|
61 6PX 0.00000 0.00000 0.06777 0.00000 0.00000
|
|
62 6PY 0.00000 0.06777 0.00000 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.08590 0.00000
|
|
64 7PX 0.00000 0.00000 -0.09071 0.00000 0.00000
|
|
65 7PY 0.00000 -0.09071 0.00000 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 -0.19179 0.00000
|
|
67 8PX 0.00000 0.00000 3.90333 0.00000 0.00000
|
|
68 8PY 0.00000 3.90333 0.00000 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 6.23826 0.00000
|
|
70 9PX 0.00000 0.00000 0.05943 0.00000 0.00000
|
|
71 9PY 0.00000 0.05943 0.00000 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 0.93169 0.00000
|
|
73 10D 0 0.00000 0.00000 0.00000 -0.03250 0.00000
|
|
74 10D+1 0.00000 0.00000 0.04513 0.00000 0.00000
|
|
75 10D-1 0.00000 0.04513 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00000 -0.02158 0.00000 0.00000 0.00000
|
|
77 10D-2 0.00000 0.00000 -0.02158 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 0.36718 0.00000
|
|
79 11D+1 0.00000 0.00000 -0.46915 0.00000 0.00000
|
|
80 11D-1 0.00000 -0.46915 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00000 0.14819 0.00000 0.00000 0.00000
|
|
82 11D-2 0.00000 0.00000 0.14819 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.53013 0.00000
|
|
84 12D+1 0.00000 0.00000 -2.25648 0.00000 0.00000
|
|
85 12D-1 0.00000 -2.25648 0.00000 0.00000 0.00000
|
|
86 12D+2 0.00000 0.17272 0.00000 0.00000 0.00000
|
|
87 12D-2 0.00000 0.00000 0.17272 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 -0.03155 0.00000
|
|
89 13F+1 0.00000 0.00000 0.01768 0.00000 0.00000
|
|
90 13F-1 0.00000 0.01768 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00000 0.04401 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.04401 0.00000 0.00000
|
|
93 13F+3 0.03303 0.00000 0.00000 0.00000 -0.01911
|
|
94 13F-3 0.00000 0.00000 0.00000 0.02693 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 0.57646 0.00000
|
|
96 14F+1 0.00000 0.00000 -0.42278 0.00000 0.00000
|
|
97 14F-1 0.00000 -0.42278 0.00000 0.00000 0.00000
|
|
98 14F+2 0.00000 -1.22451 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 -1.22451 0.00000 0.00000
|
|
100 14F+3 0.74984 0.00000 0.00000 0.00000 1.86810
|
|
101 14F-3 0.00000 0.00000 0.00000 -0.39446 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 0.12758 0.00000
|
|
103 15G+1 0.00000 0.00000 0.09255 0.00000 0.00000
|
|
104 15G-1 0.00000 0.09255 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 0.06870 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.06870 0.00000 0.00000
|
|
107 15G+3 -0.16937 0.00000 0.00000 0.00000 -0.19094
|
|
108 15G-3 0.00000 0.00000 0.00000 0.08245 0.00000
|
|
109 15G+4 0.00000 -0.03333 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.03333 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.02734 0.00000 -0.00645 0.00000
|
|
112 2S 0.00000 -1.27390 0.00000 -0.31646 0.00000
|
|
113 3S 0.00000 -2.74630 0.00000 -0.80776 0.00000
|
|
114 4S 0.00000 0.06357 0.00000 0.03858 0.00000
|
|
115 5PX 0.00921 0.00000 -0.00154 0.00000 -0.09017
|
|
116 5PY 0.00000 -0.01124 0.00000 -0.02441 0.00000
|
|
117 5PZ 0.00000 -0.02053 0.00000 0.01024 0.00000
|
|
118 6PX -0.14538 0.00000 0.08320 0.00000 0.91461
|
|
119 6PY 0.00000 0.43612 0.00000 0.33130 0.00000
|
|
120 6PZ 0.00000 0.29372 0.00000 -0.00263 0.00000
|
|
121 7PX -0.78856 0.00000 -0.54994 0.00000 0.63415
|
|
122 7PY 0.00000 1.29634 0.00000 0.31885 0.00000
|
|
123 7PZ 0.00000 -1.01744 0.00000 -0.68462 0.00000
|
|
124 8D 0 0.00000 -0.05598 0.00000 0.00940 0.00000
|
|
125 8D+1 -0.00522 0.00000 -0.02969 0.00000 0.03426
|
|
126 8D-1 0.00000 -0.02632 0.00000 -0.06609 0.00000
|
|
127 8D+2 0.00000 0.01934 0.00000 -0.01471 0.00000
|
|
128 8D-2 -0.05407 0.00000 -0.01683 0.00000 0.02093
|
|
129 9D 0 0.00000 0.82479 0.00000 0.03180 0.00000
|
|
130 9D+1 0.20047 0.00000 0.25561 0.00000 -0.60447
|
|
131 9D-1 0.00000 0.24625 0.00000 0.70645 0.00000
|
|
132 9D+2 0.00000 0.12820 0.00000 0.31269 0.00000
|
|
133 9D-2 0.89249 0.00000 0.16497 0.00000 -0.82620
|
|
134 10F 0 0.00000 0.01430 0.00000 0.00853 0.00000
|
|
135 10F+1 -0.00818 0.00000 -0.02300 0.00000 -0.01831
|
|
136 10F-1 0.00000 -0.02745 0.00000 -0.02077 0.00000
|
|
137 10F+2 0.00000 0.01817 0.00000 0.00516 0.00000
|
|
138 10F-2 -0.03215 0.00000 -0.00209 0.00000 0.03825
|
|
139 10F+3 0.02550 0.00000 0.01004 0.00000 -0.04374
|
|
140 10F-3 0.00000 0.00094 0.00000 -0.00780 0.00000
|
|
141 4 H 1S 0.00000 -0.01367 -0.02368 -0.00645 0.00000
|
|
142 2S 0.00000 0.63695 1.10323 -0.31646 0.00000
|
|
143 3S 0.00000 1.37315 2.37837 -0.80776 0.00000
|
|
144 4S 0.00000 -0.03179 -0.05506 0.03858 0.00000
|
|
145 5PX -0.00460 -0.00420 -0.00882 0.02114 0.04508
|
|
146 5PY 0.00798 -0.00397 -0.00420 0.01220 -0.07809
|
|
147 5PZ 0.00000 0.01026 0.01778 0.01024 0.00000
|
|
148 6PX 0.07269 0.15282 0.34789 -0.28692 -0.45730
|
|
149 6PY -0.12590 0.17143 0.15282 -0.16565 0.79207
|
|
150 6PZ 0.00000 -0.14686 -0.25437 -0.00263 0.00000
|
|
151 7PX 0.39428 0.79947 0.83477 -0.27613 -0.31708
|
|
152 7PY -0.68292 -0.08837 0.79947 -0.15942 0.54919
|
|
153 7PZ 0.00000 0.50872 0.88113 -0.68462 0.00000
|
|
154 8D 0 0.00000 0.02799 0.04848 0.00940 0.00000
|
|
155 8D+1 0.00261 0.00146 -0.02716 0.05724 -0.01713
|
|
156 8D-1 -0.00452 -0.02885 0.00146 0.03305 0.02967
|
|
157 8D+2 -0.04683 -0.00779 0.01566 0.00735 0.01813
|
|
158 8D-2 0.02704 0.01566 0.01030 0.01274 -0.01047
|
|
159 9D 0 0.00000 -0.41239 -0.71429 0.03180 0.00000
|
|
160 9D+1 -0.10023 -0.00406 0.24859 -0.61181 0.30224
|
|
161 9D-1 0.17361 0.25327 -0.00406 -0.35323 -0.52349
|
|
162 9D+2 0.77292 0.15578 -0.01592 -0.15634 -0.71551
|
|
163 9D-2 -0.44625 -0.01592 0.13739 -0.27079 0.41310
|
|
164 10F 0 0.00000 -0.00715 -0.01238 0.00853 0.00000
|
|
165 10F+1 0.00409 -0.00193 -0.02634 0.01799 0.00915
|
|
166 10F-1 -0.00708 -0.02411 -0.00193 0.01039 -0.01586
|
|
167 10F+2 -0.02784 0.00297 0.00878 -0.00258 0.03312
|
|
168 10F-2 0.01607 0.00878 0.01311 -0.00447 -0.01912
|
|
169 10F+3 0.02550 0.00870 -0.00502 0.00000 -0.04374
|
|
170 10F-3 0.00000 -0.00047 -0.00081 -0.00780 0.00000
|
|
171 5 H 1S 0.00000 -0.01367 0.02368 -0.00645 0.00000
|
|
172 2S 0.00000 0.63695 -1.10323 -0.31646 0.00000
|
|
173 3S 0.00000 1.37315 -2.37837 -0.80776 0.00000
|
|
174 4S 0.00000 -0.03179 0.05506 0.03858 0.00000
|
|
175 5PX -0.00460 0.00420 -0.00882 -0.02114 0.04508
|
|
176 5PY -0.00798 -0.00397 0.00420 0.01220 0.07809
|
|
177 5PZ 0.00000 0.01026 -0.01778 0.01024 0.00000
|
|
178 6PX 0.07269 -0.15282 0.34789 0.28692 -0.45730
|
|
179 6PY 0.12590 0.17143 -0.15282 -0.16565 -0.79207
|
|
180 6PZ 0.00000 -0.14686 0.25437 -0.00263 0.00000
|
|
181 7PX 0.39428 -0.79947 0.83477 0.27613 -0.31708
|
|
182 7PY 0.68292 -0.08837 -0.79947 -0.15942 -0.54919
|
|
183 7PZ 0.00000 0.50872 -0.88113 -0.68462 0.00000
|
|
184 8D 0 0.00000 0.02799 -0.04848 0.00940 0.00000
|
|
185 8D+1 0.00261 -0.00146 -0.02716 -0.05724 -0.01713
|
|
186 8D-1 0.00452 -0.02885 -0.00146 0.03305 -0.02967
|
|
187 8D+2 0.04683 -0.00779 -0.01566 0.00735 -0.01813
|
|
188 8D-2 0.02704 -0.01566 0.01030 -0.01274 -0.01047
|
|
189 9D 0 0.00000 -0.41239 0.71429 0.03180 0.00000
|
|
190 9D+1 -0.10023 0.00406 0.24859 0.61181 0.30224
|
|
191 9D-1 -0.17361 0.25327 0.00406 -0.35323 0.52349
|
|
192 9D+2 -0.77292 0.15578 0.01592 -0.15634 0.71551
|
|
193 9D-2 -0.44625 0.01592 0.13739 0.27079 0.41310
|
|
194 10F 0 0.00000 -0.00715 0.01238 0.00853 0.00000
|
|
195 10F+1 0.00409 0.00193 -0.02634 -0.01799 0.00915
|
|
196 10F-1 0.00708 -0.02411 0.00193 0.01039 0.01586
|
|
197 10F+2 0.02784 0.00297 -0.00878 -0.00258 -0.03312
|
|
198 10F-2 0.01607 -0.00878 0.01311 0.00447 -0.01912
|
|
199 10F+3 0.02550 -0.00870 -0.00502 0.00000 -0.04374
|
|
200 10F-3 0.00000 -0.00047 0.00081 -0.00780 0.00000
|
|
201 6 H 1S 0.00000 -0.02734 0.00000 0.00645 0.00000
|
|
202 2S 0.00000 1.27390 0.00000 0.31646 0.00000
|
|
203 3S 0.00000 2.74630 0.00000 0.80776 0.00000
|
|
204 4S 0.00000 -0.06357 0.00000 -0.03858 0.00000
|
|
205 5PX -0.00921 0.00000 -0.00154 0.00000 -0.09017
|
|
206 5PY 0.00000 -0.01124 0.00000 -0.02441 0.00000
|
|
207 5PZ 0.00000 -0.02053 0.00000 0.01024 0.00000
|
|
208 6PX 0.14538 0.00000 0.08320 0.00000 0.91461
|
|
209 6PY 0.00000 0.43612 0.00000 0.33130 0.00000
|
|
210 6PZ 0.00000 0.29372 0.00000 -0.00263 0.00000
|
|
211 7PX 0.78856 0.00000 -0.54994 0.00000 0.63415
|
|
212 7PY 0.00000 1.29634 0.00000 0.31885 0.00000
|
|
213 7PZ 0.00000 -1.01744 0.00000 -0.68462 0.00000
|
|
214 8D 0 0.00000 0.05598 0.00000 -0.00940 0.00000
|
|
215 8D+1 -0.00522 0.00000 0.02969 0.00000 -0.03426
|
|
216 8D-1 0.00000 0.02632 0.00000 0.06609 0.00000
|
|
217 8D+2 0.00000 -0.01934 0.00000 0.01471 0.00000
|
|
218 8D-2 -0.05407 0.00000 0.01683 0.00000 -0.02093
|
|
219 9D 0 0.00000 -0.82479 0.00000 -0.03180 0.00000
|
|
220 9D+1 0.20047 0.00000 -0.25561 0.00000 0.60447
|
|
221 9D-1 0.00000 -0.24625 0.00000 -0.70645 0.00000
|
|
222 9D+2 0.00000 -0.12820 0.00000 -0.31269 0.00000
|
|
223 9D-2 0.89249 0.00000 -0.16497 0.00000 0.82620
|
|
224 10F 0 0.00000 0.01430 0.00000 0.00853 0.00000
|
|
225 10F+1 0.00818 0.00000 -0.02300 0.00000 -0.01831
|
|
226 10F-1 0.00000 -0.02745 0.00000 -0.02077 0.00000
|
|
227 10F+2 0.00000 0.01817 0.00000 0.00516 0.00000
|
|
228 10F-2 0.03215 0.00000 -0.00209 0.00000 0.03825
|
|
229 10F+3 -0.02550 0.00000 0.01004 0.00000 -0.04374
|
|
230 10F-3 0.00000 0.00094 0.00000 -0.00780 0.00000
|
|
231 7 H 1S 0.00000 0.01367 -0.02368 0.00645 0.00000
|
|
232 2S 0.00000 -0.63695 1.10323 0.31646 0.00000
|
|
233 3S 0.00000 -1.37315 2.37837 0.80776 0.00000
|
|
234 4S 0.00000 0.03179 -0.05506 -0.03858 0.00000
|
|
235 5PX 0.00460 0.00420 -0.00882 -0.02114 0.04508
|
|
236 5PY 0.00798 -0.00397 0.00420 0.01220 0.07809
|
|
237 5PZ 0.00000 0.01026 -0.01778 0.01024 0.00000
|
|
238 6PX -0.07269 -0.15282 0.34789 0.28692 -0.45730
|
|
239 6PY -0.12590 0.17143 -0.15282 -0.16565 -0.79207
|
|
240 6PZ 0.00000 -0.14686 0.25437 -0.00263 0.00000
|
|
241 7PX -0.39428 -0.79947 0.83477 0.27613 -0.31708
|
|
242 7PY -0.68292 -0.08837 -0.79947 -0.15942 -0.54919
|
|
243 7PZ 0.00000 0.50872 -0.88113 -0.68462 0.00000
|
|
244 8D 0 0.00000 -0.02799 0.04848 -0.00940 0.00000
|
|
245 8D+1 0.00261 0.00146 0.02716 0.05724 0.01713
|
|
246 8D-1 0.00452 0.02885 0.00146 -0.03305 0.02967
|
|
247 8D+2 0.04683 0.00779 0.01566 -0.00735 0.01813
|
|
248 8D-2 0.02704 0.01566 -0.01030 0.01274 0.01047
|
|
249 9D 0 0.00000 0.41239 -0.71429 -0.03180 0.00000
|
|
250 9D+1 -0.10023 -0.00406 -0.24859 -0.61181 -0.30224
|
|
251 9D-1 -0.17361 -0.25327 -0.00406 0.35323 -0.52349
|
|
252 9D+2 -0.77292 -0.15578 -0.01592 0.15634 -0.71551
|
|
253 9D-2 -0.44625 -0.01592 -0.13739 -0.27079 -0.41310
|
|
254 10F 0 0.00000 -0.00715 0.01238 0.00853 0.00000
|
|
255 10F+1 -0.00409 0.00193 -0.02634 -0.01799 0.00915
|
|
256 10F-1 -0.00708 -0.02411 0.00193 0.01039 0.01586
|
|
257 10F+2 -0.02784 0.00297 -0.00878 -0.00258 -0.03312
|
|
258 10F-2 -0.01607 -0.00878 0.01311 0.00447 -0.01912
|
|
259 10F+3 -0.02550 -0.00870 -0.00502 0.00000 -0.04374
|
|
260 10F-3 0.00000 -0.00047 0.00081 -0.00780 0.00000
|
|
261 8 H 1S 0.00000 0.01367 0.02368 0.00645 0.00000
|
|
262 2S 0.00000 -0.63695 -1.10323 0.31646 0.00000
|
|
263 3S 0.00000 -1.37315 -2.37837 0.80776 0.00000
|
|
264 4S 0.00000 0.03179 0.05506 -0.03858 0.00000
|
|
265 5PX 0.00460 -0.00420 -0.00882 0.02114 0.04508
|
|
266 5PY -0.00798 -0.00397 -0.00420 0.01220 -0.07809
|
|
267 5PZ 0.00000 0.01026 0.01778 0.01024 0.00000
|
|
268 6PX -0.07269 0.15282 0.34789 -0.28692 -0.45730
|
|
269 6PY 0.12590 0.17143 0.15282 -0.16565 0.79207
|
|
270 6PZ 0.00000 -0.14686 -0.25437 -0.00263 0.00000
|
|
271 7PX -0.39428 0.79947 0.83477 -0.27613 -0.31708
|
|
272 7PY 0.68292 -0.08837 0.79947 -0.15942 0.54919
|
|
273 7PZ 0.00000 0.50872 0.88113 -0.68462 0.00000
|
|
274 8D 0 0.00000 -0.02799 -0.04848 -0.00940 0.00000
|
|
275 8D+1 0.00261 -0.00146 0.02716 -0.05724 0.01713
|
|
276 8D-1 -0.00452 0.02885 -0.00146 -0.03305 -0.02967
|
|
277 8D+2 -0.04683 0.00779 -0.01566 -0.00735 -0.01813
|
|
278 8D-2 0.02704 -0.01566 -0.01030 -0.01274 0.01047
|
|
279 9D 0 0.00000 0.41239 0.71429 -0.03180 0.00000
|
|
280 9D+1 -0.10023 0.00406 -0.24859 0.61181 -0.30224
|
|
281 9D-1 0.17361 -0.25327 0.00406 0.35323 0.52349
|
|
282 9D+2 0.77292 -0.15578 0.01592 0.15634 0.71551
|
|
283 9D-2 -0.44625 0.01592 -0.13739 0.27079 -0.41310
|
|
284 10F 0 0.00000 -0.00715 -0.01238 0.00853 0.00000
|
|
285 10F+1 -0.00409 -0.00193 -0.02634 0.01799 0.00915
|
|
286 10F-1 0.00708 -0.02411 -0.00193 0.01039 -0.01586
|
|
287 10F+2 0.02784 0.00297 0.00878 -0.00258 0.03312
|
|
288 10F-2 -0.01607 0.00878 0.01311 -0.00447 -0.01912
|
|
289 10F+3 -0.02550 0.00870 -0.00502 0.00000 -0.04374
|
|
290 10F-3 0.00000 -0.00047 -0.00081 -0.00780 0.00000
|
|
116 117 118 119 120
|
|
(EG)--V (EG)--V (EU)--V (EU)--V (A2U)--V
|
|
Eigenvalues -- 3.33997 3.33997 3.37161 3.37161 3.38566
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00527
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.19375
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -4.16414
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 13.47530
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 5.82624
|
|
6 6PX 0.00000 -0.02677 0.00000 0.02570 0.00000
|
|
7 6PY -0.02677 0.00000 0.02570 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.02762
|
|
9 7PX 0.00000 0.47812 0.00000 -0.24874 0.00000
|
|
10 7PY 0.47812 0.00000 -0.24874 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.43555
|
|
12 8PX 0.00000 -0.91455 0.00000 2.85141 0.00000
|
|
13 8PY -0.91455 0.00000 2.85141 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 2.49492
|
|
15 9PX 0.00000 0.12634 0.00000 0.91298 0.00000
|
|
16 9PY 0.12634 0.00000 0.91298 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.80898
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.01756
|
|
19 10D+1 0.00000 0.01970 0.00000 0.03438 0.00000
|
|
20 10D-1 0.01970 0.00000 0.03438 0.00000 0.00000
|
|
21 10D+2 -0.00864 0.00000 -0.01024 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.00864 0.00000 -0.01024 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.32568
|
|
24 11D+1 0.00000 -0.32368 0.00000 -0.37845 0.00000
|
|
25 11D-1 -0.32368 0.00000 -0.37845 0.00000 0.00000
|
|
26 11D+2 -0.05744 0.00000 0.36230 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.05744 0.00000 0.36230 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.29234
|
|
29 12D+1 0.00000 -1.01503 0.00000 -0.17132 0.00000
|
|
30 12D-1 -1.01503 0.00000 -0.17132 0.00000 0.00000
|
|
31 12D+2 0.26569 0.00000 0.15154 0.00000 0.00000
|
|
32 12D-2 0.00000 0.26569 0.00000 0.15154 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00227
|
|
34 13F+1 0.00000 -0.08328 0.00000 0.02970 0.00000
|
|
35 13F-1 -0.08328 0.00000 0.02970 0.00000 0.00000
|
|
36 13F+2 -0.03515 0.00000 0.04880 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.03515 0.00000 0.04880 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 -0.03892
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -1.83566
|
|
41 14F+1 0.00000 2.30359 0.00000 -0.87087 0.00000
|
|
42 14F-1 2.30359 0.00000 -0.87087 0.00000 0.00000
|
|
43 14F+2 -0.31267 0.00000 -0.04381 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.31267 0.00000 -0.04381 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 -0.85437
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00385
|
|
48 15G+1 0.00000 -0.01083 0.00000 -0.03759 0.00000
|
|
49 15G-1 -0.01083 0.00000 -0.03759 0.00000 0.00000
|
|
50 15G+2 -0.11482 0.00000 0.07280 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.11482 0.00000 0.07280 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 -0.20117
|
|
54 15G+4 -0.12496 0.00000 0.13532 0.00000 0.00000
|
|
55 15G-4 0.00000 0.12496 0.00000 -0.13532 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00527
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.19375
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 4.16414
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 -13.47530
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 -5.82624
|
|
61 6PX 0.00000 0.02677 0.00000 0.02570 0.00000
|
|
62 6PY 0.02677 0.00000 0.02570 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.02762
|
|
64 7PX 0.00000 -0.47812 0.00000 -0.24874 0.00000
|
|
65 7PY -0.47812 0.00000 -0.24874 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 -0.43555
|
|
67 8PX 0.00000 0.91455 0.00000 2.85141 0.00000
|
|
68 8PY 0.91455 0.00000 2.85141 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 2.49492
|
|
70 9PX 0.00000 -0.12634 0.00000 0.91298 0.00000
|
|
71 9PY -0.12634 0.00000 0.91298 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 -0.80898
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 -0.01756
|
|
74 10D+1 0.00000 0.01970 0.00000 -0.03438 0.00000
|
|
75 10D-1 0.01970 0.00000 -0.03438 0.00000 0.00000
|
|
76 10D+2 -0.00864 0.00000 0.01024 0.00000 0.00000
|
|
77 10D-2 0.00000 -0.00864 0.00000 0.01024 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.32568
|
|
79 11D+1 0.00000 -0.32368 0.00000 0.37845 0.00000
|
|
80 11D-1 -0.32368 0.00000 0.37845 0.00000 0.00000
|
|
81 11D+2 -0.05744 0.00000 -0.36230 0.00000 0.00000
|
|
82 11D-2 0.00000 -0.05744 0.00000 -0.36230 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.29234
|
|
84 12D+1 0.00000 -1.01503 0.00000 0.17132 0.00000
|
|
85 12D-1 -1.01503 0.00000 0.17132 0.00000 0.00000
|
|
86 12D+2 0.26569 0.00000 -0.15154 0.00000 0.00000
|
|
87 12D-2 0.00000 0.26569 0.00000 -0.15154 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00227
|
|
89 13F+1 0.00000 0.08328 0.00000 0.02970 0.00000
|
|
90 13F-1 0.08328 0.00000 0.02970 0.00000 0.00000
|
|
91 13F+2 0.03515 0.00000 0.04880 0.00000 0.00000
|
|
92 13F-2 0.00000 0.03515 0.00000 0.04880 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 -0.03892
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 -1.83566
|
|
96 14F+1 0.00000 -2.30359 0.00000 -0.87087 0.00000
|
|
97 14F-1 -2.30359 0.00000 -0.87087 0.00000 0.00000
|
|
98 14F+2 0.31267 0.00000 -0.04381 0.00000 0.00000
|
|
99 14F-2 0.00000 0.31267 0.00000 -0.04381 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 -0.85437
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00385
|
|
103 15G+1 0.00000 -0.01083 0.00000 0.03759 0.00000
|
|
104 15G-1 -0.01083 0.00000 0.03759 0.00000 0.00000
|
|
105 15G+2 -0.11482 0.00000 -0.07280 0.00000 0.00000
|
|
106 15G-2 0.00000 -0.11482 0.00000 -0.07280 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 0.20117
|
|
109 15G+4 -0.12496 0.00000 -0.13532 0.00000 0.00000
|
|
110 15G-4 0.00000 0.12496 0.00000 0.13532 0.00000
|
|
111 3 H 1S -0.01337 0.00000 0.01879 0.00000 0.00963
|
|
112 2S 0.66323 0.00000 -0.16814 0.00000 -1.47983
|
|
113 3S 0.30119 0.00000 -1.38126 0.00000 -4.00757
|
|
114 4S -0.06113 0.00000 -0.58843 0.00000 -0.05452
|
|
115 5PX 0.00000 -0.04282 0.00000 0.00751 0.00000
|
|
116 5PY -0.05387 0.00000 0.03232 0.00000 -0.07377
|
|
117 5PZ 0.09770 0.00000 -0.00975 0.00000 -0.00328
|
|
118 6PX 0.00000 0.40978 0.00000 -0.08215 0.00000
|
|
119 6PY 0.33498 0.00000 -0.17991 0.00000 1.19705
|
|
120 6PZ -1.04904 0.00000 0.21967 0.00000 0.25261
|
|
121 7PX 0.00000 0.40796 0.00000 -1.07457 0.00000
|
|
122 7PY 0.47455 0.00000 -0.01147 0.00000 1.01821
|
|
123 7PZ -0.34154 0.00000 1.21912 0.00000 0.27501
|
|
124 8D 0 -0.00733 0.00000 0.03042 0.00000 -0.00624
|
|
125 8D+1 0.00000 0.02051 0.00000 -0.05580 0.00000
|
|
126 8D-1 0.00515 0.00000 0.02642 0.00000 -0.02826
|
|
127 8D+2 -0.06178 0.00000 0.02960 0.00000 0.07204
|
|
128 8D-2 0.00000 0.01794 0.00000 -0.03450 0.00000
|
|
129 9D 0 0.46216 0.00000 -0.64728 0.00000 0.28785
|
|
130 9D+1 0.00000 -0.30452 0.00000 0.69711 0.00000
|
|
131 9D-1 0.51727 0.00000 -0.57129 0.00000 -0.01932
|
|
132 9D+2 0.85727 0.00000 -0.46463 0.00000 -0.23727
|
|
133 9D-2 0.00000 -0.45282 0.00000 0.63806 0.00000
|
|
134 10F 0 -0.00147 0.00000 0.00883 0.00000 -0.01651
|
|
135 10F+1 0.00000 0.03398 0.00000 0.00832 0.00000
|
|
136 10F-1 -0.05163 0.00000 0.03519 0.00000 -0.01078
|
|
137 10F+2 0.02534 0.00000 -0.02054 0.00000 -0.00300
|
|
138 10F-2 0.00000 0.02089 0.00000 -0.01930 0.00000
|
|
139 10F+3 0.00000 -0.03510 0.00000 0.02888 0.00000
|
|
140 10F-3 -0.04400 0.00000 0.04217 0.00000 -0.03043
|
|
141 4 H 1S 0.00669 0.01158 -0.00939 -0.01627 0.00963
|
|
142 2S -0.33161 -0.57437 0.08407 0.14561 -1.47983
|
|
143 3S -0.15060 -0.26084 0.69063 1.19621 -4.00757
|
|
144 4S 0.03057 0.05294 0.29422 0.50960 -0.05452
|
|
145 5PX -0.00479 -0.05111 0.01074 0.02612 0.06389
|
|
146 5PY -0.04558 -0.00479 0.01371 0.01074 0.03689
|
|
147 5PZ -0.04885 -0.08461 0.00488 0.00844 -0.00328
|
|
148 6PX -0.03239 0.35368 -0.04233 -0.15547 -1.03668
|
|
149 6PY 0.39108 -0.03239 -0.10659 -0.04233 -0.59853
|
|
150 6PZ 0.52452 0.90850 -0.10983 -0.19024 0.25261
|
|
151 7PX 0.02883 0.45790 0.46034 -0.27724 -0.88179
|
|
152 7PY 0.42461 0.02883 -0.80879 0.46034 -0.50910
|
|
153 7PZ 0.17077 0.29578 -0.60956 -1.05579 0.27501
|
|
154 8D 0 0.00366 0.00635 -0.01521 -0.02634 -0.00624
|
|
155 8D+1 -0.00665 0.00899 0.03560 0.00587 0.02448
|
|
156 8D-1 0.01667 -0.00665 -0.03524 0.03560 0.01413
|
|
157 8D+2 -0.00199 -0.03452 -0.01848 0.02776 -0.03602
|
|
158 8D-2 -0.03452 -0.04185 0.02776 0.01357 -0.06239
|
|
159 9D 0 -0.23108 -0.40024 0.32364 0.56056 0.28785
|
|
160 9D+1 0.35584 0.31182 -0.54923 -0.25419 0.01674
|
|
161 9D-1 -0.09907 0.35584 0.38001 -0.54923 0.00966
|
|
162 9D+2 -0.12530 0.56729 0.36239 -0.47748 0.11863
|
|
163 9D-2 0.56729 0.52975 -0.47748 -0.18896 0.20548
|
|
164 10F 0 0.00074 0.00128 -0.00441 -0.00764 -0.01651
|
|
165 10F+1 -0.03707 -0.03023 0.01164 0.02847 0.00933
|
|
166 10F-1 0.01258 -0.03707 0.01503 0.01164 0.00539
|
|
167 10F+2 0.02200 0.00193 -0.01961 -0.00054 0.00150
|
|
168 10F-2 0.00193 0.02423 -0.00054 -0.02023 0.00260
|
|
169 10F+3 -0.03040 0.01755 0.02501 -0.01444 0.00000
|
|
170 10F-3 0.02200 0.03810 -0.02109 -0.03652 -0.03043
|
|
171 5 H 1S 0.00669 -0.01158 -0.00939 0.01627 0.00963
|
|
172 2S -0.33161 0.57437 0.08407 -0.14561 -1.47983
|
|
173 3S -0.15060 0.26084 0.69063 -1.19621 -4.00757
|
|
174 4S 0.03057 -0.05294 0.29422 -0.50960 -0.05452
|
|
175 5PX 0.00479 -0.05111 -0.01074 0.02612 -0.06389
|
|
176 5PY -0.04558 0.00479 0.01371 -0.01074 0.03689
|
|
177 5PZ -0.04885 0.08461 0.00488 -0.00844 -0.00328
|
|
178 6PX 0.03239 0.35368 0.04233 -0.15547 1.03668
|
|
179 6PY 0.39108 0.03239 -0.10659 0.04233 -0.59853
|
|
180 6PZ 0.52452 -0.90850 -0.10983 0.19024 0.25261
|
|
181 7PX -0.02883 0.45790 -0.46034 -0.27724 0.88179
|
|
182 7PY 0.42461 -0.02883 -0.80879 -0.46034 -0.50910
|
|
183 7PZ 0.17077 -0.29578 -0.60956 1.05579 0.27501
|
|
184 8D 0 0.00366 -0.00635 -0.01521 0.02634 -0.00624
|
|
185 8D+1 0.00665 0.00899 -0.03560 0.00587 -0.02448
|
|
186 8D-1 0.01667 0.00665 -0.03524 -0.03560 0.01413
|
|
187 8D+2 -0.00199 0.03452 -0.01848 -0.02776 -0.03602
|
|
188 8D-2 0.03452 -0.04185 -0.02776 0.01357 0.06239
|
|
189 9D 0 -0.23108 0.40024 0.32364 -0.56056 0.28785
|
|
190 9D+1 -0.35584 0.31182 0.54923 -0.25419 -0.01674
|
|
191 9D-1 -0.09907 -0.35584 0.38001 0.54923 0.00966
|
|
192 9D+2 -0.12530 -0.56729 0.36239 0.47748 0.11863
|
|
193 9D-2 -0.56729 0.52975 0.47748 -0.18896 -0.20548
|
|
194 10F 0 0.00074 -0.00128 -0.00441 0.00764 -0.01651
|
|
195 10F+1 0.03707 -0.03023 -0.01164 0.02847 -0.00933
|
|
196 10F-1 0.01258 0.03707 0.01503 -0.01164 0.00539
|
|
197 10F+2 0.02200 -0.00193 -0.01961 0.00054 0.00150
|
|
198 10F-2 -0.00193 0.02423 0.00054 -0.02023 -0.00260
|
|
199 10F+3 0.03040 0.01755 -0.02501 -0.01444 0.00000
|
|
200 10F-3 0.02200 -0.03810 -0.02109 0.03652 -0.03043
|
|
201 6 H 1S -0.01337 0.00000 -0.01879 0.00000 -0.00963
|
|
202 2S 0.66323 0.00000 0.16814 0.00000 1.47983
|
|
203 3S 0.30119 0.00000 1.38126 0.00000 4.00757
|
|
204 4S -0.06113 0.00000 0.58843 0.00000 0.05452
|
|
205 5PX 0.00000 0.04282 0.00000 0.00751 0.00000
|
|
206 5PY 0.05387 0.00000 0.03232 0.00000 -0.07377
|
|
207 5PZ -0.09770 0.00000 -0.00975 0.00000 -0.00328
|
|
208 6PX 0.00000 -0.40978 0.00000 -0.08215 0.00000
|
|
209 6PY -0.33498 0.00000 -0.17991 0.00000 1.19705
|
|
210 6PZ 1.04904 0.00000 0.21967 0.00000 0.25261
|
|
211 7PX 0.00000 -0.40796 0.00000 -1.07457 0.00000
|
|
212 7PY -0.47455 0.00000 -0.01147 0.00000 1.01821
|
|
213 7PZ 0.34154 0.00000 1.21912 0.00000 0.27501
|
|
214 8D 0 -0.00733 0.00000 -0.03042 0.00000 0.00624
|
|
215 8D+1 0.00000 0.02051 0.00000 0.05580 0.00000
|
|
216 8D-1 0.00515 0.00000 -0.02642 0.00000 0.02826
|
|
217 8D+2 -0.06178 0.00000 -0.02960 0.00000 -0.07204
|
|
218 8D-2 0.00000 0.01794 0.00000 0.03450 0.00000
|
|
219 9D 0 0.46216 0.00000 0.64728 0.00000 -0.28785
|
|
220 9D+1 0.00000 -0.30452 0.00000 -0.69711 0.00000
|
|
221 9D-1 0.51727 0.00000 0.57129 0.00000 0.01932
|
|
222 9D+2 0.85727 0.00000 0.46463 0.00000 0.23727
|
|
223 9D-2 0.00000 -0.45282 0.00000 -0.63806 0.00000
|
|
224 10F 0 0.00147 0.00000 0.00883 0.00000 -0.01651
|
|
225 10F+1 0.00000 -0.03398 0.00000 0.00832 0.00000
|
|
226 10F-1 0.05163 0.00000 0.03519 0.00000 -0.01078
|
|
227 10F+2 -0.02534 0.00000 -0.02054 0.00000 -0.00300
|
|
228 10F-2 0.00000 -0.02089 0.00000 -0.01930 0.00000
|
|
229 10F+3 0.00000 0.03510 0.00000 0.02888 0.00000
|
|
230 10F-3 0.04400 0.00000 0.04217 0.00000 -0.03043
|
|
231 7 H 1S 0.00669 -0.01158 0.00939 -0.01627 -0.00963
|
|
232 2S -0.33161 0.57437 -0.08407 0.14561 1.47983
|
|
233 3S -0.15060 0.26084 -0.69063 1.19621 4.00757
|
|
234 4S 0.03057 -0.05294 -0.29422 0.50960 0.05452
|
|
235 5PX -0.00479 0.05111 -0.01074 0.02612 -0.06389
|
|
236 5PY 0.04558 -0.00479 0.01371 -0.01074 0.03689
|
|
237 5PZ 0.04885 -0.08461 0.00488 -0.00844 -0.00328
|
|
238 6PX -0.03239 -0.35368 0.04233 -0.15547 1.03668
|
|
239 6PY -0.39108 -0.03239 -0.10659 0.04233 -0.59853
|
|
240 6PZ -0.52452 0.90850 -0.10983 0.19024 0.25261
|
|
241 7PX 0.02883 -0.45790 -0.46034 -0.27724 0.88179
|
|
242 7PY -0.42461 0.02883 -0.80879 -0.46034 -0.50910
|
|
243 7PZ -0.17077 0.29578 -0.60956 1.05579 0.27501
|
|
244 8D 0 0.00366 -0.00635 0.01521 -0.02634 0.00624
|
|
245 8D+1 0.00665 0.00899 0.03560 -0.00587 0.02448
|
|
246 8D-1 0.01667 0.00665 0.03524 0.03560 -0.01413
|
|
247 8D+2 -0.00199 0.03452 0.01848 0.02776 0.03602
|
|
248 8D-2 0.03452 -0.04185 0.02776 -0.01357 -0.06239
|
|
249 9D 0 -0.23108 0.40024 -0.32364 0.56056 -0.28785
|
|
250 9D+1 -0.35584 0.31182 -0.54923 0.25419 0.01674
|
|
251 9D-1 -0.09907 -0.35584 -0.38001 -0.54923 -0.00966
|
|
252 9D+2 -0.12530 -0.56729 -0.36239 -0.47748 -0.11863
|
|
253 9D-2 -0.56729 0.52975 -0.47748 0.18896 0.20548
|
|
254 10F 0 -0.00074 0.00128 -0.00441 0.00764 -0.01651
|
|
255 10F+1 -0.03707 0.03023 -0.01164 0.02847 -0.00933
|
|
256 10F-1 -0.01258 -0.03707 0.01503 -0.01164 0.00539
|
|
257 10F+2 -0.02200 0.00193 -0.01961 0.00054 0.00150
|
|
258 10F-2 0.00193 -0.02423 0.00054 -0.02023 -0.00260
|
|
259 10F+3 -0.03040 -0.01755 -0.02501 -0.01444 0.00000
|
|
260 10F-3 -0.02200 0.03810 -0.02109 0.03652 -0.03043
|
|
261 8 H 1S 0.00669 0.01158 0.00939 0.01627 -0.00963
|
|
262 2S -0.33161 -0.57437 -0.08407 -0.14561 1.47983
|
|
263 3S -0.15060 -0.26084 -0.69063 -1.19621 4.00757
|
|
264 4S 0.03057 0.05294 -0.29422 -0.50960 0.05452
|
|
265 5PX 0.00479 0.05111 0.01074 0.02612 0.06389
|
|
266 5PY 0.04558 0.00479 0.01371 0.01074 0.03689
|
|
267 5PZ 0.04885 0.08461 0.00488 0.00844 -0.00328
|
|
268 6PX 0.03239 -0.35368 -0.04233 -0.15547 -1.03668
|
|
269 6PY -0.39108 0.03239 -0.10659 -0.04233 -0.59853
|
|
270 6PZ -0.52452 -0.90850 -0.10983 -0.19024 0.25261
|
|
271 7PX -0.02883 -0.45790 0.46034 -0.27724 -0.88179
|
|
272 7PY -0.42461 -0.02883 -0.80879 0.46034 -0.50910
|
|
273 7PZ -0.17077 -0.29578 -0.60956 -1.05579 0.27501
|
|
274 8D 0 0.00366 0.00635 0.01521 0.02634 0.00624
|
|
275 8D+1 -0.00665 0.00899 -0.03560 -0.00587 -0.02448
|
|
276 8D-1 0.01667 -0.00665 0.03524 -0.03560 -0.01413
|
|
277 8D+2 -0.00199 -0.03452 0.01848 -0.02776 0.03602
|
|
278 8D-2 -0.03452 -0.04185 -0.02776 -0.01357 0.06239
|
|
279 9D 0 -0.23108 -0.40024 -0.32364 -0.56056 -0.28785
|
|
280 9D+1 0.35584 0.31182 0.54923 0.25419 -0.01674
|
|
281 9D-1 -0.09907 0.35584 -0.38001 0.54923 -0.00966
|
|
282 9D+2 -0.12530 0.56729 -0.36239 0.47748 -0.11863
|
|
283 9D-2 0.56729 0.52975 0.47748 0.18896 -0.20548
|
|
284 10F 0 -0.00074 -0.00128 -0.00441 -0.00764 -0.01651
|
|
285 10F+1 0.03707 0.03023 0.01164 0.02847 0.00933
|
|
286 10F-1 -0.01258 0.03707 0.01503 0.01164 0.00539
|
|
287 10F+2 -0.02200 -0.00193 -0.01961 -0.00054 0.00150
|
|
288 10F-2 -0.00193 -0.02423 -0.00054 -0.02023 0.00260
|
|
289 10F+3 0.03040 -0.01755 0.02501 -0.01444 0.00000
|
|
290 10F-3 -0.02200 -0.03810 -0.02109 -0.03652 -0.03043
|
|
121 122 123 124 125
|
|
(A1G)--V (EG)--V (EG)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 3.39578 3.45871 3.45871 3.46701 3.46701
|
|
1 1 C 1S 0.03828 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.13632 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.23626 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.41963 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 2.32106 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.03325 0.00000 0.05317
|
|
7 6PY 0.00000 0.03325 0.00000 0.05317 0.00000
|
|
8 6PZ 0.02766 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.47814 0.00000 -1.29699
|
|
10 7PY 0.00000 -0.47814 0.00000 -1.29699 0.00000
|
|
11 7PZ 0.59519 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 8.45784 0.00000 2.77930
|
|
13 8PY 0.00000 8.45784 0.00000 2.77930 0.00000
|
|
14 8PZ -0.71368 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.99564 0.00000 0.21247
|
|
16 9PY 0.00000 0.99564 0.00000 0.21247 0.00000
|
|
17 9PZ -0.46565 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.07848 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.02984 0.00000 -0.02162
|
|
20 10D-1 0.00000 -0.02984 0.00000 -0.02162 0.00000
|
|
21 10D+2 0.00000 0.05147 0.00000 0.00847 0.00000
|
|
22 10D-2 0.00000 0.00000 0.05147 0.00000 0.00847
|
|
23 11D 0 -0.76568 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.03571 0.00000 0.31364
|
|
25 11D-1 0.00000 -0.03571 0.00000 0.31364 0.00000
|
|
26 11D+2 0.00000 -0.61091 0.00000 -0.16194 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.61091 0.00000 -0.16194
|
|
28 12D 0 -0.40598 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.33812 0.00000 1.47777
|
|
30 12D-1 0.00000 0.33812 0.00000 1.47777 0.00000
|
|
31 12D+2 0.00000 -1.88697 0.00000 -1.33349 0.00000
|
|
32 12D-2 0.00000 0.00000 -1.88697 0.00000 -1.33349
|
|
33 13F 0 0.04369 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.09048 0.00000 0.00192
|
|
35 13F-1 0.00000 -0.09048 0.00000 0.00192 0.00000
|
|
36 13F+2 0.00000 -0.01470 0.00000 0.04825 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.01470 0.00000 0.04825
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.08119 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.72412 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 1.12359 0.00000 -0.19844
|
|
42 14F-1 0.00000 1.12359 0.00000 -0.19844 0.00000
|
|
43 14F+2 0.00000 -0.05141 0.00000 -0.11609 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.05141 0.00000 -0.11609
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.57536 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.05767 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.10086 0.00000 -0.03434
|
|
49 15G-1 0.00000 -0.10086 0.00000 -0.03434 0.00000
|
|
50 15G+2 0.00000 0.00337 0.00000 0.03866 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00337 0.00000 0.03866
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.03092 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.08354 0.00000 0.08833 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.08354 0.00000 -0.08833
|
|
56 2 C 1S 0.03828 0.00000 0.00000 0.00000 0.00000
|
|
57 2S -0.13632 0.00000 0.00000 0.00000 0.00000
|
|
58 3S -1.23626 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 3.41963 0.00000 0.00000 0.00000 0.00000
|
|
60 5S 2.32106 0.00000 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 -0.03325 0.00000 0.05317
|
|
62 6PY 0.00000 -0.03325 0.00000 0.05317 0.00000
|
|
63 6PZ -0.02766 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.47814 0.00000 -1.29699
|
|
65 7PY 0.00000 0.47814 0.00000 -1.29699 0.00000
|
|
66 7PZ -0.59519 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 -8.45784 0.00000 2.77930
|
|
68 8PY 0.00000 -8.45784 0.00000 2.77930 0.00000
|
|
69 8PZ 0.71368 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 -0.99564 0.00000 0.21247
|
|
71 9PY 0.00000 -0.99564 0.00000 0.21247 0.00000
|
|
72 9PZ 0.46565 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.07848 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 -0.02984 0.00000 0.02162
|
|
75 10D-1 0.00000 -0.02984 0.00000 0.02162 0.00000
|
|
76 10D+2 0.00000 0.05147 0.00000 -0.00847 0.00000
|
|
77 10D-2 0.00000 0.00000 0.05147 0.00000 -0.00847
|
|
78 11D 0 -0.76568 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 -0.03571 0.00000 -0.31364
|
|
80 11D-1 0.00000 -0.03571 0.00000 -0.31364 0.00000
|
|
81 11D+2 0.00000 -0.61091 0.00000 0.16194 0.00000
|
|
82 11D-2 0.00000 0.00000 -0.61091 0.00000 0.16194
|
|
83 12D 0 -0.40598 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 0.33812 0.00000 -1.47777
|
|
85 12D-1 0.00000 0.33812 0.00000 -1.47777 0.00000
|
|
86 12D+2 0.00000 -1.88697 0.00000 1.33349 0.00000
|
|
87 12D-2 0.00000 0.00000 -1.88697 0.00000 1.33349
|
|
88 13F 0 -0.04369 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.09048 0.00000 0.00192
|
|
90 13F-1 0.00000 0.09048 0.00000 0.00192 0.00000
|
|
91 13F+2 0.00000 0.01470 0.00000 0.04825 0.00000
|
|
92 13F-2 0.00000 0.00000 0.01470 0.00000 0.04825
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.08119 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 0.72412 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 -1.12359 0.00000 -0.19844
|
|
97 14F-1 0.00000 -1.12359 0.00000 -0.19844 0.00000
|
|
98 14F+2 0.00000 0.05141 0.00000 -0.11609 0.00000
|
|
99 14F-2 0.00000 0.00000 0.05141 0.00000 -0.11609
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 -0.57536 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 0.05767 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.10086 0.00000 0.03434
|
|
104 15G-1 0.00000 -0.10086 0.00000 0.03434 0.00000
|
|
105 15G+2 0.00000 0.00337 0.00000 -0.03866 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00337 0.00000 -0.03866
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.03092 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.08354 0.00000 -0.08833 0.00000
|
|
110 15G-4 0.00000 0.00000 -0.08354 0.00000 0.08833
|
|
111 3 H 1S 0.00163 -0.03009 0.00000 -0.00897 0.00000
|
|
112 2S 0.26137 -0.67114 0.00000 -1.42925 0.00000
|
|
113 3S -2.01811 -6.70942 0.00000 -0.56423 0.00000
|
|
114 4S -0.19808 0.03063 0.00000 0.27379 0.00000
|
|
115 5PX 0.00000 0.00000 0.03693 0.00000 0.00753
|
|
116 5PY -0.03093 -0.09467 0.00000 -0.01094 0.00000
|
|
117 5PZ 0.01570 -0.00914 0.00000 -0.01705 0.00000
|
|
118 6PX 0.00000 0.00000 -0.36357 0.00000 -0.07912
|
|
119 6PY 0.29443 1.09234 0.00000 0.35393 0.00000
|
|
120 6PZ -0.14456 0.18091 0.00000 0.30195 0.00000
|
|
121 7PX 0.00000 0.00000 -0.04907 0.00000 -0.33885
|
|
122 7PY 0.37385 1.63734 0.00000 -1.02537 0.00000
|
|
123 7PZ 1.12178 1.19916 0.00000 -0.74670 0.00000
|
|
124 8D 0 -0.00857 0.06433 0.00000 0.02844 0.00000
|
|
125 8D+1 0.00000 0.00000 0.02705 0.00000 0.03236
|
|
126 8D-1 0.03426 -0.00288 0.00000 -0.06660 0.00000
|
|
127 8D+2 0.04238 0.02794 0.00000 0.07166 0.00000
|
|
128 8D-2 0.00000 0.00000 -0.03893 0.00000 -0.02578
|
|
129 9D 0 0.05066 -0.44415 0.00000 -0.33212 0.00000
|
|
130 9D+1 0.00000 0.00000 -0.29864 0.00000 -0.24240
|
|
131 9D-1 -0.56444 -0.18580 0.00000 0.62356 0.00000
|
|
132 9D+2 -0.35081 0.16362 0.00000 -0.76993 0.00000
|
|
133 9D-2 0.00000 0.00000 0.48420 0.00000 0.41479
|
|
134 10F 0 -0.02895 -0.00022 0.00000 0.01685 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00496 0.00000 -0.00270
|
|
136 10F-1 0.01833 -0.02233 0.00000 0.00562 0.00000
|
|
137 10F+2 -0.02561 -0.01631 0.00000 0.01176 0.00000
|
|
138 10F-2 0.00000 0.00000 -0.01486 0.00000 -0.03643
|
|
139 10F+3 0.00000 0.00000 -0.00040 0.00000 0.01580
|
|
140 10F-3 -0.01373 -0.00738 0.00000 0.04048 0.00000
|
|
141 4 H 1S 0.00163 0.01505 0.02606 0.00448 0.00776
|
|
142 2S 0.26137 0.33557 0.58122 0.71463 1.23777
|
|
143 3S -2.01811 3.35471 5.81053 0.28212 0.48864
|
|
144 4S -0.19808 -0.01532 -0.02653 -0.13690 -0.23711
|
|
145 5PX 0.02678 -0.05698 -0.06177 -0.00800 -0.00632
|
|
146 5PY 0.01546 0.00403 -0.05698 0.00291 -0.00800
|
|
147 5PZ 0.01570 0.00457 0.00792 0.00852 0.01476
|
|
148 6PX -0.25498 0.63043 0.72836 0.18752 0.24567
|
|
149 6PY -0.14722 0.00040 0.63043 0.02914 0.18752
|
|
150 6PZ -0.14456 -0.09045 -0.15667 -0.15097 -0.26150
|
|
151 7PX -0.32377 0.73023 1.21574 -0.29727 -0.85374
|
|
152 7PY -0.18693 0.37253 0.73023 -0.51048 -0.29727
|
|
153 7PZ 1.12178 -0.59958 -1.03850 0.37335 0.64666
|
|
154 8D 0 -0.00857 -0.03217 -0.05571 -0.01422 -0.02463
|
|
155 8D+1 -0.02967 -0.01296 0.00460 -0.04286 -0.04186
|
|
156 8D-1 -0.01713 0.01957 -0.01296 0.00762 -0.04286
|
|
157 8D+2 -0.02119 -0.02221 0.02895 -0.00142 0.04219
|
|
158 8D-2 -0.03670 0.02895 0.01122 0.04219 0.04730
|
|
159 9D 0 0.05066 0.22208 0.38465 0.16606 0.28763
|
|
160 9D+1 0.48882 0.04886 -0.21401 0.37497 0.40707
|
|
161 9D-1 0.28222 -0.27043 0.04886 -0.02591 0.37497
|
|
162 9D+2 0.17541 0.40406 -0.13882 0.11861 -0.51300
|
|
163 9D-2 0.30381 -0.13882 0.24376 -0.51300 -0.47375
|
|
164 10F 0 -0.02895 0.00011 0.00019 -0.00842 -0.01459
|
|
165 10F+1 -0.01588 -0.01182 -0.01551 0.00360 0.00354
|
|
166 10F-1 -0.00917 -0.00186 -0.01182 -0.00062 0.00360
|
|
167 10F+2 0.01280 -0.01522 -0.00062 -0.02438 0.02087
|
|
168 10F-2 0.02218 -0.00062 -0.01595 0.02087 -0.00029
|
|
169 10F+3 0.00000 -0.00035 0.00020 0.01368 -0.00790
|
|
170 10F-3 -0.01373 0.00369 0.00639 -0.02024 -0.03506
|
|
171 5 H 1S 0.00163 0.01505 -0.02606 0.00448 -0.00776
|
|
172 2S 0.26137 0.33557 -0.58122 0.71463 -1.23777
|
|
173 3S -2.01811 3.35471 -5.81053 0.28212 -0.48864
|
|
174 4S -0.19808 -0.01532 0.02653 -0.13690 0.23711
|
|
175 5PX -0.02678 0.05698 -0.06177 0.00800 -0.00632
|
|
176 5PY 0.01546 0.00403 0.05698 0.00291 0.00800
|
|
177 5PZ 0.01570 0.00457 -0.00792 0.00852 -0.01476
|
|
178 6PX 0.25498 -0.63043 0.72836 -0.18752 0.24567
|
|
179 6PY -0.14722 0.00040 -0.63043 0.02914 -0.18752
|
|
180 6PZ -0.14456 -0.09045 0.15667 -0.15097 0.26150
|
|
181 7PX 0.32377 -0.73023 1.21574 0.29727 -0.85374
|
|
182 7PY -0.18693 0.37253 -0.73023 -0.51048 0.29727
|
|
183 7PZ 1.12178 -0.59958 1.03850 0.37335 -0.64666
|
|
184 8D 0 -0.00857 -0.03217 0.05571 -0.01422 0.02463
|
|
185 8D+1 0.02967 0.01296 0.00460 0.04286 -0.04186
|
|
186 8D-1 -0.01713 0.01957 0.01296 0.00762 0.04286
|
|
187 8D+2 -0.02119 -0.02221 -0.02895 -0.00142 -0.04219
|
|
188 8D-2 0.03670 -0.02895 0.01122 -0.04219 0.04730
|
|
189 9D 0 0.05066 0.22208 -0.38465 0.16606 -0.28763
|
|
190 9D+1 -0.48882 -0.04886 -0.21401 -0.37497 0.40707
|
|
191 9D-1 0.28222 -0.27043 -0.04886 -0.02591 -0.37497
|
|
192 9D+2 0.17541 0.40406 0.13882 0.11861 0.51300
|
|
193 9D-2 -0.30381 0.13882 0.24376 0.51300 -0.47375
|
|
194 10F 0 -0.02895 0.00011 -0.00019 -0.00842 0.01459
|
|
195 10F+1 0.01588 0.01182 -0.01551 -0.00360 0.00354
|
|
196 10F-1 -0.00917 -0.00186 0.01182 -0.00062 -0.00360
|
|
197 10F+2 0.01280 -0.01522 0.00062 -0.02438 -0.02087
|
|
198 10F-2 -0.02218 0.00062 -0.01595 -0.02087 -0.00029
|
|
199 10F+3 0.00000 0.00035 0.00020 -0.01368 -0.00790
|
|
200 10F-3 -0.01373 0.00369 -0.00639 -0.02024 0.03506
|
|
201 6 H 1S 0.00163 -0.03009 0.00000 0.00897 0.00000
|
|
202 2S 0.26137 -0.67114 0.00000 1.42925 0.00000
|
|
203 3S -2.01811 -6.70942 0.00000 0.56423 0.00000
|
|
204 4S -0.19808 0.03063 0.00000 -0.27379 0.00000
|
|
205 5PX 0.00000 0.00000 -0.03693 0.00000 0.00753
|
|
206 5PY 0.03093 0.09467 0.00000 -0.01094 0.00000
|
|
207 5PZ -0.01570 0.00914 0.00000 -0.01705 0.00000
|
|
208 6PX 0.00000 0.00000 0.36357 0.00000 -0.07912
|
|
209 6PY -0.29443 -1.09234 0.00000 0.35393 0.00000
|
|
210 6PZ 0.14456 -0.18091 0.00000 0.30195 0.00000
|
|
211 7PX 0.00000 0.00000 0.04907 0.00000 -0.33885
|
|
212 7PY -0.37385 -1.63734 0.00000 -1.02537 0.00000
|
|
213 7PZ -1.12178 -1.19916 0.00000 -0.74670 0.00000
|
|
214 8D 0 -0.00857 0.06433 0.00000 -0.02844 0.00000
|
|
215 8D+1 0.00000 0.00000 0.02705 0.00000 -0.03236
|
|
216 8D-1 0.03426 -0.00288 0.00000 0.06660 0.00000
|
|
217 8D+2 0.04238 0.02794 0.00000 -0.07166 0.00000
|
|
218 8D-2 0.00000 0.00000 -0.03893 0.00000 0.02578
|
|
219 9D 0 0.05066 -0.44415 0.00000 0.33212 0.00000
|
|
220 9D+1 0.00000 0.00000 -0.29864 0.00000 0.24240
|
|
221 9D-1 -0.56444 -0.18580 0.00000 -0.62356 0.00000
|
|
222 9D+2 -0.35081 0.16362 0.00000 0.76993 0.00000
|
|
223 9D-2 0.00000 0.00000 0.48420 0.00000 -0.41479
|
|
224 10F 0 0.02895 0.00022 0.00000 0.01685 0.00000
|
|
225 10F+1 0.00000 0.00000 -0.00496 0.00000 -0.00270
|
|
226 10F-1 -0.01833 0.02233 0.00000 0.00562 0.00000
|
|
227 10F+2 0.02561 0.01631 0.00000 0.01176 0.00000
|
|
228 10F-2 0.00000 0.00000 0.01486 0.00000 -0.03643
|
|
229 10F+3 0.00000 0.00000 0.00040 0.00000 0.01580
|
|
230 10F-3 0.01373 0.00738 0.00000 0.04048 0.00000
|
|
231 7 H 1S 0.00163 0.01505 -0.02606 -0.00448 0.00776
|
|
232 2S 0.26137 0.33557 -0.58122 -0.71463 1.23777
|
|
233 3S -2.01811 3.35471 -5.81053 -0.28212 0.48864
|
|
234 4S -0.19808 -0.01532 0.02653 0.13690 -0.23711
|
|
235 5PX 0.02678 -0.05698 0.06177 0.00800 -0.00632
|
|
236 5PY -0.01546 -0.00403 -0.05698 0.00291 0.00800
|
|
237 5PZ -0.01570 -0.00457 0.00792 0.00852 -0.01476
|
|
238 6PX -0.25498 0.63043 -0.72836 -0.18752 0.24567
|
|
239 6PY 0.14722 -0.00040 0.63043 0.02914 -0.18752
|
|
240 6PZ 0.14456 0.09045 -0.15667 -0.15097 0.26150
|
|
241 7PX -0.32377 0.73023 -1.21574 0.29727 -0.85374
|
|
242 7PY 0.18693 -0.37253 0.73023 -0.51048 0.29727
|
|
243 7PZ -1.12178 0.59958 -1.03850 0.37335 -0.64666
|
|
244 8D 0 -0.00857 -0.03217 0.05571 0.01422 -0.02463
|
|
245 8D+1 0.02967 0.01296 0.00460 -0.04286 0.04186
|
|
246 8D-1 -0.01713 0.01957 0.01296 -0.00762 -0.04286
|
|
247 8D+2 -0.02119 -0.02221 -0.02895 0.00142 0.04219
|
|
248 8D-2 0.03670 -0.02895 0.01122 0.04219 -0.04730
|
|
249 9D 0 0.05066 0.22208 -0.38465 -0.16606 0.28763
|
|
250 9D+1 -0.48882 -0.04886 -0.21401 0.37497 -0.40707
|
|
251 9D-1 0.28222 -0.27043 -0.04886 0.02591 0.37497
|
|
252 9D+2 0.17541 0.40406 0.13882 -0.11861 -0.51300
|
|
253 9D-2 -0.30381 0.13882 0.24376 -0.51300 0.47375
|
|
254 10F 0 0.02895 -0.00011 0.00019 -0.00842 0.01459
|
|
255 10F+1 -0.01588 -0.01182 0.01551 -0.00360 0.00354
|
|
256 10F-1 0.00917 0.00186 -0.01182 -0.00062 -0.00360
|
|
257 10F+2 -0.01280 0.01522 -0.00062 -0.02438 -0.02087
|
|
258 10F-2 0.02218 -0.00062 0.01595 -0.02087 -0.00029
|
|
259 10F+3 0.00000 -0.00035 -0.00020 -0.01368 -0.00790
|
|
260 10F-3 0.01373 -0.00369 0.00639 -0.02024 0.03506
|
|
261 8 H 1S 0.00163 0.01505 0.02606 -0.00448 -0.00776
|
|
262 2S 0.26137 0.33557 0.58122 -0.71463 -1.23777
|
|
263 3S -2.01811 3.35471 5.81053 -0.28212 -0.48864
|
|
264 4S -0.19808 -0.01532 -0.02653 0.13690 0.23711
|
|
265 5PX -0.02678 0.05698 0.06177 -0.00800 -0.00632
|
|
266 5PY -0.01546 -0.00403 0.05698 0.00291 -0.00800
|
|
267 5PZ -0.01570 -0.00457 -0.00792 0.00852 0.01476
|
|
268 6PX 0.25498 -0.63043 -0.72836 0.18752 0.24567
|
|
269 6PY 0.14722 -0.00040 -0.63043 0.02914 0.18752
|
|
270 6PZ 0.14456 0.09045 0.15667 -0.15097 -0.26150
|
|
271 7PX 0.32377 -0.73023 -1.21574 -0.29727 -0.85374
|
|
272 7PY 0.18693 -0.37253 -0.73023 -0.51048 -0.29727
|
|
273 7PZ -1.12178 0.59958 1.03850 0.37335 0.64666
|
|
274 8D 0 -0.00857 -0.03217 -0.05571 0.01422 0.02463
|
|
275 8D+1 -0.02967 -0.01296 0.00460 0.04286 0.04186
|
|
276 8D-1 -0.01713 0.01957 -0.01296 -0.00762 0.04286
|
|
277 8D+2 -0.02119 -0.02221 0.02895 0.00142 -0.04219
|
|
278 8D-2 -0.03670 0.02895 0.01122 -0.04219 -0.04730
|
|
279 9D 0 0.05066 0.22208 0.38465 -0.16606 -0.28763
|
|
280 9D+1 0.48882 0.04886 -0.21401 -0.37497 -0.40707
|
|
281 9D-1 0.28222 -0.27043 0.04886 0.02591 -0.37497
|
|
282 9D+2 0.17541 0.40406 -0.13882 -0.11861 0.51300
|
|
283 9D-2 0.30381 -0.13882 0.24376 0.51300 0.47375
|
|
284 10F 0 0.02895 -0.00011 -0.00019 -0.00842 -0.01459
|
|
285 10F+1 0.01588 0.01182 0.01551 0.00360 0.00354
|
|
286 10F-1 0.00917 0.00186 0.01182 -0.00062 0.00360
|
|
287 10F+2 -0.01280 0.01522 0.00062 -0.02438 0.02087
|
|
288 10F-2 -0.02218 0.00062 0.01595 0.02087 -0.00029
|
|
289 10F+3 0.00000 0.00035 -0.00020 0.01368 -0.00790
|
|
290 10F-3 0.01373 -0.00369 -0.00639 -0.02024 -0.03506
|
|
126 127 128 129 130
|
|
(A1G)--V (EG)--V (EG)--V (A2U)--V (A1G)--V
|
|
Eigenvalues -- 3.64115 3.69209 3.69209 3.71337 3.74703
|
|
1 1 C 1S -0.00802 0.00000 0.00000 -0.01833 -0.01061
|
|
2 2S -0.12851 0.00000 0.00000 -0.05451 -0.06922
|
|
3 3S -2.80878 0.00000 0.00000 -4.06343 -3.68358
|
|
4 4S 8.78998 0.00000 0.00000 20.44471 18.22426
|
|
5 5S 2.89759 0.00000 0.00000 11.19853 5.47201
|
|
6 6PX 0.00000 0.03656 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.03656 0.00000 0.00000
|
|
8 6PZ -0.05998 0.00000 0.00000 -0.04825 0.07257
|
|
9 7PX 0.00000 1.44816 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -1.44816 0.00000 0.00000
|
|
11 7PZ -0.09481 0.00000 0.00000 1.15752 0.48234
|
|
12 8PX 0.00000 2.57382 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -2.57382 0.00000 0.00000
|
|
14 8PZ 1.16927 0.00000 0.00000 -7.53442 6.26197
|
|
15 9PX 0.00000 0.49636 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.49636 0.00000 0.00000
|
|
17 9PZ 0.32775 0.00000 0.00000 -2.83690 0.93652
|
|
18 10D 0 0.03036 0.00000 0.00000 -0.03941 0.03580
|
|
19 10D+1 0.00000 -0.01513 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.01513 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.03076 0.00000 0.00000
|
|
22 10D-2 0.00000 0.03076 0.00000 0.00000 0.00000
|
|
23 11D 0 -1.64142 0.00000 0.00000 1.28313 -0.73045
|
|
24 11D+1 0.00000 -0.05906 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.05906 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.53250 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.53250 0.00000 0.00000 0.00000
|
|
28 12D 0 -1.20807 0.00000 0.00000 2.78601 -1.09445
|
|
29 12D+1 0.00000 1.19873 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -1.19873 0.00000 0.00000
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|
|
282 9D+2 0.05099 0.26262 -0.21971 0.28534 -0.27847
|
|
283 9D-2 0.08832 0.52296 -0.26262 0.49422 -0.48232
|
|
284 10F 0 0.02093 -0.03771 0.02177 -0.02866 0.00722
|
|
285 10F+1 0.02663 -0.01143 0.00742 -0.00071 -0.01227
|
|
286 10F-1 0.01537 -0.00742 0.00286 -0.00041 -0.00708
|
|
287 10F+2 0.00209 0.03077 0.01362 0.01688 -0.00637
|
|
288 10F-2 0.00362 0.02191 -0.03077 0.02924 -0.01104
|
|
289 10F+3 0.00000 0.00589 0.01020 0.00000 0.00000
|
|
290 10F-3 0.02301 -0.02570 0.01484 -0.00592 0.03467
|
|
131 132 133 134 135
|
|
(EU)--V (EU)--V (EU)--V (EU)--V (EG)--V
|
|
Eigenvalues -- 3.81902 3.81902 4.07643 4.07643 4.10591
|
|
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 0.08981 -0.04913 0.00000 0.12802
|
|
7 6PY -0.08981 0.00000 0.00000 -0.04913 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 1.16541 -0.18777 0.00000 0.77167
|
|
10 7PY -1.16541 0.00000 0.00000 -0.18777 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 7.98322 -0.98544 0.00000 7.68146
|
|
13 8PY -7.98322 0.00000 0.00000 -0.98544 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 1.43458 0.24549 0.00000 1.06340
|
|
16 9PY -1.43458 0.00000 0.00000 0.24549 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 -0.05427 0.08761 0.00000 -0.02136
|
|
20 10D-1 0.05427 0.00000 0.00000 0.08761 0.00000
|
|
21 10D+2 -0.05012 0.00000 0.00000 -0.05292 0.00000
|
|
22 10D-2 0.00000 0.05012 -0.05292 0.00000 0.05502
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 1.31711 -1.83312 0.00000 2.10781
|
|
25 11D-1 -1.31711 0.00000 0.00000 -1.83312 0.00000
|
|
26 11D+2 1.08499 0.00000 0.00000 0.24819 0.00000
|
|
27 11D-2 0.00000 -1.08499 0.24819 0.00000 -0.99698
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.85006 -1.21587 0.00000 3.77458
|
|
30 12D-1 -0.85006 0.00000 0.00000 -1.21587 0.00000
|
|
31 12D+2 0.40530 0.00000 0.00000 -1.61193 0.00000
|
|
32 12D-2 0.00000 -0.40530 -1.61193 0.00000 -0.64992
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.01789 0.09246 0.00000 0.00959
|
|
35 13F-1 0.01789 0.00000 0.00000 0.09246 0.00000
|
|
36 13F+2 0.11158 0.00000 0.00000 -0.02459 0.00000
|
|
37 13F-2 0.00000 -0.11158 -0.02459 0.00000 -0.05505
|
|
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 -0.29135 -1.64635 0.00000 -0.08371
|
|
42 14F-1 0.29135 0.00000 0.00000 -1.64635 0.00000
|
|
43 14F+2 -0.78568 0.00000 0.00000 2.09585 0.00000
|
|
44 14F-2 0.00000 0.78568 2.09585 0.00000 -0.45496
|
|
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 -0.09248 -0.09271 0.00000 -0.14550
|
|
49 15G-1 0.09248 0.00000 0.00000 -0.09271 0.00000
|
|
50 15G+2 -0.06124 0.00000 0.00000 0.15888 0.00000
|
|
51 15G-2 0.00000 0.06124 0.15888 0.00000 -0.03380
|
|
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 -0.12956 0.00000 0.00000 -0.01766 0.00000
|
|
55 15G-4 0.00000 -0.12956 0.01766 0.00000 -0.11003
|
|
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 0.08981 -0.04913 0.00000 -0.12802
|
|
62 6PY -0.08981 0.00000 0.00000 -0.04913 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 1.16541 -0.18777 0.00000 -0.77167
|
|
65 7PY -1.16541 0.00000 0.00000 -0.18777 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 7.98322 -0.98544 0.00000 -7.68146
|
|
68 8PY -7.98322 0.00000 0.00000 -0.98544 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 1.43458 0.24549 0.00000 -1.06340
|
|
71 9PY -1.43458 0.00000 0.00000 0.24549 0.00000
|
|
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 0.05427 -0.08761 0.00000 -0.02136
|
|
75 10D-1 -0.05427 0.00000 0.00000 -0.08761 0.00000
|
|
76 10D+2 0.05012 0.00000 0.00000 0.05292 0.00000
|
|
77 10D-2 0.00000 -0.05012 0.05292 0.00000 0.05502
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 -1.31711 1.83312 0.00000 2.10781
|
|
80 11D-1 1.31711 0.00000 0.00000 1.83312 0.00000
|
|
81 11D+2 -1.08499 0.00000 0.00000 -0.24819 0.00000
|
|
82 11D-2 0.00000 1.08499 -0.24819 0.00000 -0.99698
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 -0.85006 1.21587 0.00000 3.77458
|
|
85 12D-1 0.85006 0.00000 0.00000 1.21587 0.00000
|
|
86 12D+2 -0.40530 0.00000 0.00000 1.61193 0.00000
|
|
87 12D-2 0.00000 0.40530 1.61193 0.00000 -0.64992
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 -0.01789 0.09246 0.00000 -0.00959
|
|
90 13F-1 0.01789 0.00000 0.00000 0.09246 0.00000
|
|
91 13F+2 0.11158 0.00000 0.00000 -0.02459 0.00000
|
|
92 13F-2 0.00000 -0.11158 -0.02459 0.00000 0.05505
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 -0.29135 -1.64635 0.00000 0.08371
|
|
97 14F-1 0.29135 0.00000 0.00000 -1.64635 0.00000
|
|
98 14F+2 -0.78568 0.00000 0.00000 2.09585 0.00000
|
|
99 14F-2 0.00000 0.78568 2.09585 0.00000 0.45496
|
|
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 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.09248 0.09271 0.00000 -0.14550
|
|
104 15G-1 -0.09248 0.00000 0.00000 0.09271 0.00000
|
|
105 15G+2 0.06124 0.00000 0.00000 -0.15888 0.00000
|
|
106 15G-2 0.00000 -0.06124 -0.15888 0.00000 -0.03380
|
|
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 0.12956 0.00000 0.00000 0.01766 0.00000
|
|
110 15G-4 0.00000 0.12956 -0.01766 0.00000 -0.11003
|
|
111 3 H 1S 0.05061 0.00000 0.00000 -0.02833 0.00000
|
|
112 2S 0.10268 0.00000 0.00000 0.94588 0.00000
|
|
113 3S 8.52688 0.00000 0.00000 0.62198 0.00000
|
|
114 4S 0.72587 0.00000 0.00000 -0.12338 0.00000
|
|
115 5PX 0.00000 0.05590 0.02842 0.00000 0.02778
|
|
116 5PY 0.14993 0.00000 0.00000 0.10396 0.00000
|
|
117 5PZ 0.07716 0.00000 0.00000 -0.13364 0.00000
|
|
118 6PX 0.00000 -0.54344 -0.36641 0.00000 -0.26396
|
|
119 6PY -1.51757 0.00000 0.00000 -1.22582 0.00000
|
|
120 6PZ -0.81042 0.00000 0.00000 1.29950 0.00000
|
|
121 7PX 0.00000 -0.96712 0.61171 0.00000 -1.12164
|
|
122 7PY -3.18954 0.00000 0.00000 -0.97987 0.00000
|
|
123 7PZ -1.77216 0.00000 0.00000 1.00856 0.00000
|
|
124 8D 0 -0.00044 0.00000 0.00000 0.01356 0.00000
|
|
125 8D+1 0.00000 0.00697 0.01501 0.00000 0.00712
|
|
126 8D-1 -0.01064 0.00000 0.00000 0.04104 0.00000
|
|
127 8D+2 0.00849 0.00000 0.00000 0.01380 0.00000
|
|
128 8D-2 0.00000 -0.04183 0.01922 0.00000 -0.03883
|
|
129 9D 0 -0.18377 0.00000 0.00000 -0.77294 0.00000
|
|
130 9D+1 0.00000 0.09930 -0.04532 0.00000 0.01992
|
|
131 9D-1 0.96407 0.00000 0.00000 -0.77691 0.00000
|
|
132 9D+2 -0.82496 0.00000 0.00000 -0.77339 0.00000
|
|
133 9D-2 0.00000 0.67015 0.02939 0.00000 0.57174
|
|
134 10F 0 0.05284 0.00000 0.00000 0.00528 0.00000
|
|
135 10F+1 0.00000 -0.01638 -0.05310 0.00000 -0.00213
|
|
136 10F-1 0.00205 0.00000 0.00000 0.09182 0.00000
|
|
137 10F+2 0.06512 0.00000 0.00000 -0.04115 0.00000
|
|
138 10F-2 0.00000 -0.00974 0.02504 0.00000 -0.02377
|
|
139 10F+3 0.00000 0.01876 0.04449 0.00000 0.00307
|
|
140 10F-3 0.05671 0.00000 0.00000 0.02481 0.00000
|
|
141 4 H 1S -0.02530 0.04383 0.02453 0.01416 0.01343
|
|
142 2S -0.05134 0.08892 -0.81916 -0.47294 0.84743
|
|
143 3S -4.26344 7.38449 -0.53865 -0.31099 8.07970
|
|
144 4S -0.36293 0.62862 0.10685 0.06169 0.28464
|
|
145 5PX 0.08912 -0.09847 0.08508 0.03271 -0.10226
|
|
146 5PY -0.00444 -0.08912 0.03271 0.04730 -0.07507
|
|
147 5PZ -0.03858 0.06682 0.11573 0.06682 0.02308
|
|
148 6PX -0.89244 1.00232 -1.01097 -0.37214 1.17772
|
|
149 6PY 0.02819 0.89244 -0.37214 -0.58126 0.83235
|
|
150 6PZ 0.40521 -0.70184 -1.12540 -0.64975 -0.22645
|
|
151 7PX -1.79989 2.15038 -0.58197 -0.68917 2.50005
|
|
152 7PY -0.07205 1.79989 -0.68917 0.21382 2.09099
|
|
153 7PZ 0.88608 -1.53473 -0.87344 -0.50428 -0.25806
|
|
154 8D 0 0.00022 -0.00038 -0.01174 -0.00678 0.03573
|
|
155 8D+1 -0.00159 0.00972 0.03453 0.01127 -0.02822
|
|
156 8D-1 -0.00789 0.00159 0.01127 0.02151 -0.02041
|
|
157 8D+2 0.03350 0.01444 -0.00234 0.01786 0.01645
|
|
158 8D-2 -0.01444 -0.01682 0.01516 -0.00234 -0.01034
|
|
159 9D 0 0.09189 -0.15915 0.66939 0.38647 -0.71664
|
|
160 9D+1 0.46045 -0.69823 -0.59401 -0.31679 -0.08718
|
|
161 9D-1 0.16654 -0.46045 -0.31679 -0.22822 -0.06183
|
|
162 9D+2 -0.70886 0.06703 -0.34762 -0.17131 0.13438
|
|
163 9D-2 -0.06703 0.78626 -0.57270 -0.34762 0.80450
|
|
164 10F 0 -0.02642 0.04576 -0.00457 -0.00264 0.00297
|
|
165 10F+1 -0.00620 -0.00564 0.05559 0.06275 -0.00068
|
|
166 10F-1 0.01280 0.00620 0.06275 -0.01687 0.00084
|
|
167 10F+2 0.02358 -0.02398 -0.02866 0.00849 -0.00430
|
|
168 10F-2 0.02398 -0.05127 -0.02460 -0.02866 -0.03121
|
|
169 10F+3 -0.01625 -0.00938 -0.02225 0.03853 -0.00153
|
|
170 10F-3 -0.02835 0.04911 -0.02149 -0.01241 0.03702
|
|
171 5 H 1S -0.02530 -0.04383 -0.02453 0.01416 -0.01343
|
|
172 2S -0.05134 -0.08892 0.81916 -0.47294 -0.84743
|
|
173 3S -4.26344 -7.38449 0.53865 -0.31099 -8.07970
|
|
174 4S -0.36293 -0.62862 -0.10685 0.06169 -0.28464
|
|
175 5PX -0.08912 -0.09847 0.08508 -0.03271 -0.10226
|
|
176 5PY -0.00444 0.08912 -0.03271 0.04730 0.07507
|
|
177 5PZ -0.03858 -0.06682 -0.11573 0.06682 -0.02308
|
|
178 6PX 0.89244 1.00232 -1.01097 0.37214 1.17772
|
|
179 6PY 0.02819 -0.89244 0.37214 -0.58126 -0.83235
|
|
180 6PZ 0.40521 0.70184 1.12540 -0.64975 0.22645
|
|
181 7PX 1.79989 2.15038 -0.58197 0.68917 2.50005
|
|
182 7PY -0.07205 -1.79989 0.68917 0.21382 -2.09099
|
|
183 7PZ 0.88608 1.53473 0.87344 -0.50428 0.25806
|
|
184 8D 0 0.00022 0.00038 0.01174 -0.00678 -0.03573
|
|
185 8D+1 0.00159 0.00972 0.03453 -0.01127 -0.02822
|
|
186 8D-1 -0.00789 -0.00159 -0.01127 0.02151 0.02041
|
|
187 8D+2 0.03350 -0.01444 0.00234 0.01786 -0.01645
|
|
188 8D-2 0.01444 -0.01682 0.01516 0.00234 -0.01034
|
|
189 9D 0 0.09189 0.15915 -0.66939 0.38647 0.71664
|
|
190 9D+1 -0.46045 -0.69823 -0.59401 0.31679 -0.08718
|
|
191 9D-1 0.16654 0.46045 0.31679 -0.22822 0.06183
|
|
192 9D+2 -0.70886 -0.06703 0.34762 -0.17131 -0.13438
|
|
193 9D-2 0.06703 0.78626 -0.57270 0.34762 0.80450
|
|
194 10F 0 -0.02642 -0.04576 0.00457 -0.00264 -0.00297
|
|
195 10F+1 0.00620 -0.00564 0.05559 -0.06275 -0.00068
|
|
196 10F-1 0.01280 -0.00620 -0.06275 -0.01687 -0.00084
|
|
197 10F+2 0.02358 0.02398 0.02866 0.00849 0.00430
|
|
198 10F-2 -0.02398 -0.05127 -0.02460 0.02866 -0.03121
|
|
199 10F+3 0.01625 -0.00938 -0.02225 -0.03853 -0.00153
|
|
200 10F-3 -0.02835 -0.04911 0.02149 -0.01241 -0.03702
|
|
201 6 H 1S -0.05061 0.00000 0.00000 0.02833 0.00000
|
|
202 2S -0.10268 0.00000 0.00000 -0.94588 0.00000
|
|
203 3S -8.52688 0.00000 0.00000 -0.62198 0.00000
|
|
204 4S -0.72587 0.00000 0.00000 0.12338 0.00000
|
|
205 5PX 0.00000 0.05590 0.02842 0.00000 -0.02778
|
|
206 5PY 0.14993 0.00000 0.00000 0.10396 0.00000
|
|
207 5PZ 0.07716 0.00000 0.00000 -0.13364 0.00000
|
|
208 6PX 0.00000 -0.54344 -0.36641 0.00000 0.26396
|
|
209 6PY -1.51757 0.00000 0.00000 -1.22582 0.00000
|
|
210 6PZ -0.81042 0.00000 0.00000 1.29950 0.00000
|
|
211 7PX 0.00000 -0.96712 0.61171 0.00000 1.12164
|
|
212 7PY -3.18954 0.00000 0.00000 -0.97987 0.00000
|
|
213 7PZ -1.77216 0.00000 0.00000 1.00856 0.00000
|
|
214 8D 0 0.00044 0.00000 0.00000 -0.01356 0.00000
|
|
215 8D+1 0.00000 -0.00697 -0.01501 0.00000 0.00712
|
|
216 8D-1 0.01064 0.00000 0.00000 -0.04104 0.00000
|
|
217 8D+2 -0.00849 0.00000 0.00000 -0.01380 0.00000
|
|
218 8D-2 0.00000 0.04183 -0.01922 0.00000 -0.03883
|
|
219 9D 0 0.18377 0.00000 0.00000 0.77294 0.00000
|
|
220 9D+1 0.00000 -0.09930 0.04532 0.00000 0.01992
|
|
221 9D-1 -0.96407 0.00000 0.00000 0.77691 0.00000
|
|
222 9D+2 0.82496 0.00000 0.00000 0.77339 0.00000
|
|
223 9D-2 0.00000 -0.67015 -0.02939 0.00000 0.57174
|
|
224 10F 0 0.05284 0.00000 0.00000 0.00528 0.00000
|
|
225 10F+1 0.00000 -0.01638 -0.05310 0.00000 0.00213
|
|
226 10F-1 0.00205 0.00000 0.00000 0.09182 0.00000
|
|
227 10F+2 0.06512 0.00000 0.00000 -0.04115 0.00000
|
|
228 10F-2 0.00000 -0.00974 0.02504 0.00000 0.02377
|
|
229 10F+3 0.00000 0.01876 0.04449 0.00000 -0.00307
|
|
230 10F-3 0.05671 0.00000 0.00000 0.02481 0.00000
|
|
231 7 H 1S 0.02530 0.04383 0.02453 -0.01416 -0.01343
|
|
232 2S 0.05134 0.08892 -0.81916 0.47294 -0.84743
|
|
233 3S 4.26344 7.38449 -0.53865 0.31099 -8.07970
|
|
234 4S 0.36293 0.62862 0.10685 -0.06169 -0.28464
|
|
235 5PX -0.08912 -0.09847 0.08508 -0.03271 0.10226
|
|
236 5PY -0.00444 0.08912 -0.03271 0.04730 -0.07507
|
|
237 5PZ -0.03858 -0.06682 -0.11573 0.06682 0.02308
|
|
238 6PX 0.89244 1.00232 -1.01097 0.37214 -1.17772
|
|
239 6PY 0.02819 -0.89244 0.37214 -0.58126 0.83235
|
|
240 6PZ 0.40521 0.70184 1.12540 -0.64975 -0.22645
|
|
241 7PX 1.79989 2.15038 -0.58197 0.68917 -2.50005
|
|
242 7PY -0.07205 -1.79989 0.68917 0.21382 2.09099
|
|
243 7PZ 0.88608 1.53473 0.87344 -0.50428 -0.25806
|
|
244 8D 0 -0.00022 -0.00038 -0.01174 0.00678 -0.03573
|
|
245 8D+1 -0.00159 -0.00972 -0.03453 0.01127 -0.02822
|
|
246 8D-1 0.00789 0.00159 0.01127 -0.02151 0.02041
|
|
247 8D+2 -0.03350 0.01444 -0.00234 -0.01786 -0.01645
|
|
248 8D-2 -0.01444 0.01682 -0.01516 -0.00234 -0.01034
|
|
249 9D 0 -0.09189 -0.15915 0.66939 -0.38647 0.71664
|
|
250 9D+1 0.46045 0.69823 0.59401 -0.31679 -0.08718
|
|
251 9D-1 -0.16654 -0.46045 -0.31679 0.22822 0.06183
|
|
252 9D+2 0.70886 0.06703 -0.34762 0.17131 -0.13438
|
|
253 9D-2 -0.06703 -0.78626 0.57270 -0.34762 0.80450
|
|
254 10F 0 -0.02642 -0.04576 0.00457 -0.00264 0.00297
|
|
255 10F+1 0.00620 -0.00564 0.05559 -0.06275 0.00068
|
|
256 10F-1 0.01280 -0.00620 -0.06275 -0.01687 0.00084
|
|
257 10F+2 0.02358 0.02398 0.02866 0.00849 -0.00430
|
|
258 10F-2 -0.02398 -0.05127 -0.02460 0.02866 0.03121
|
|
259 10F+3 0.01625 -0.00938 -0.02225 -0.03853 0.00153
|
|
260 10F-3 -0.02835 -0.04911 0.02149 -0.01241 0.03702
|
|
261 8 H 1S 0.02530 -0.04383 -0.02453 -0.01416 0.01343
|
|
262 2S 0.05134 -0.08892 0.81916 0.47294 0.84743
|
|
263 3S 4.26344 -7.38449 0.53865 0.31099 8.07970
|
|
264 4S 0.36293 -0.62862 -0.10685 -0.06169 0.28464
|
|
265 5PX 0.08912 -0.09847 0.08508 0.03271 0.10226
|
|
266 5PY -0.00444 -0.08912 0.03271 0.04730 0.07507
|
|
267 5PZ -0.03858 0.06682 0.11573 0.06682 -0.02308
|
|
268 6PX -0.89244 1.00232 -1.01097 -0.37214 -1.17772
|
|
269 6PY 0.02819 0.89244 -0.37214 -0.58126 -0.83235
|
|
270 6PZ 0.40521 -0.70184 -1.12540 -0.64975 0.22645
|
|
271 7PX -1.79989 2.15038 -0.58197 -0.68917 -2.50005
|
|
272 7PY -0.07205 1.79989 -0.68917 0.21382 -2.09099
|
|
273 7PZ 0.88608 -1.53473 -0.87344 -0.50428 0.25806
|
|
274 8D 0 -0.00022 0.00038 0.01174 0.00678 0.03573
|
|
275 8D+1 0.00159 -0.00972 -0.03453 -0.01127 -0.02822
|
|
276 8D-1 0.00789 -0.00159 -0.01127 -0.02151 -0.02041
|
|
277 8D+2 -0.03350 -0.01444 0.00234 -0.01786 0.01645
|
|
278 8D-2 0.01444 0.01682 -0.01516 0.00234 -0.01034
|
|
279 9D 0 -0.09189 0.15915 -0.66939 -0.38647 -0.71664
|
|
280 9D+1 -0.46045 0.69823 0.59401 0.31679 -0.08718
|
|
281 9D-1 -0.16654 0.46045 0.31679 0.22822 -0.06183
|
|
282 9D+2 0.70886 -0.06703 0.34762 0.17131 0.13438
|
|
283 9D-2 0.06703 -0.78626 0.57270 0.34762 0.80450
|
|
284 10F 0 -0.02642 0.04576 -0.00457 -0.00264 -0.00297
|
|
285 10F+1 -0.00620 -0.00564 0.05559 0.06275 0.00068
|
|
286 10F-1 0.01280 0.00620 0.06275 -0.01687 -0.00084
|
|
287 10F+2 0.02358 -0.02398 -0.02866 0.00849 0.00430
|
|
288 10F-2 0.02398 -0.05127 -0.02460 -0.02866 0.03121
|
|
289 10F+3 -0.01625 -0.00938 -0.02225 0.03853 0.00153
|
|
290 10F-3 -0.02835 0.04911 -0.02149 -0.01241 -0.03702
|
|
136 137 138 139 140
|
|
(EG)--V (A2G)--V (A2U)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 4.10591 4.13233 4.14655 4.15822 4.18963
|
|
1 1 C 1S 0.00000 0.00000 -0.03967 -0.05907 0.00000
|
|
2 2S 0.00000 0.00000 0.26824 0.33363 0.00000
|
|
3 3S 0.00000 0.00000 1.45763 1.99003 0.00000
|
|
4 4S 0.00000 0.00000 4.03766 4.06209 0.00000
|
|
5 5S 0.00000 0.00000 0.75347 3.06872 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.12802 0.00000 0.00000 0.00000 -0.05764
|
|
8 6PZ 0.00000 0.00000 0.14946 0.00421 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.77167 0.00000 0.00000 0.00000 -0.19995
|
|
11 7PZ 0.00000 0.00000 0.23230 0.48730 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -7.68146 0.00000 0.00000 0.00000 -1.67372
|
|
14 8PZ 0.00000 0.00000 6.51691 -0.16056 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -1.06340 0.00000 0.00000 0.00000 -0.42670
|
|
17 9PZ 0.00000 0.00000 1.36991 -0.16640 0.00000
|
|
18 10D 0 0.00000 0.00000 0.09096 0.00991 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.02136 0.00000 0.00000 0.00000 0.03330
|
|
21 10D+2 -0.05502 0.00000 0.00000 0.00000 -0.04110
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -2.38131 -0.68485 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -2.10781 0.00000 0.00000 0.00000 -0.38406
|
|
26 11D+2 0.99698 0.00000 0.00000 0.00000 2.45189
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -2.06539 -0.38211 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -3.77458 0.00000 0.00000 0.00000 1.76197
|
|
31 12D+2 0.64992 0.00000 0.00000 0.00000 2.06383
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.07757 -0.01897 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00959 0.00000 0.00000 0.00000 -0.01481
|
|
36 13F+2 0.05505 0.00000 0.00000 0.00000 -0.01318
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.05494 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.03472 -0.02208 0.00000
|
|
40 14F 0 0.00000 0.00000 0.73479 0.57638 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.08371 0.00000 0.00000 0.00000 0.56793
|
|
43 14F+2 0.45496 0.00000 0.00000 0.00000 1.27582
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 3.06719 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.67524 0.27112 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.07740 0.12288 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.14550 0.00000 0.00000 0.00000 0.04589
|
|
50 15G+2 0.03380 0.00000 0.00000 0.00000 0.03588
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.17871 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.08542 -0.00889 0.00000
|
|
54 15G+4 -0.11003 0.00000 0.00000 0.00000 -0.01565
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.03967 -0.05907 0.00000
|
|
57 2S 0.00000 0.00000 -0.26824 0.33363 0.00000
|
|
58 3S 0.00000 0.00000 -1.45763 1.99003 0.00000
|
|
59 4S 0.00000 0.00000 -4.03766 4.06209 0.00000
|
|
60 5S 0.00000 0.00000 -0.75347 3.06872 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.12802 0.00000 0.00000 0.00000 0.05764
|
|
63 6PZ 0.00000 0.00000 0.14946 -0.00421 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.77167 0.00000 0.00000 0.00000 0.19995
|
|
66 7PZ 0.00000 0.00000 0.23230 -0.48730 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 7.68146 0.00000 0.00000 0.00000 1.67372
|
|
69 8PZ 0.00000 0.00000 6.51691 0.16056 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 1.06340 0.00000 0.00000 0.00000 0.42670
|
|
72 9PZ 0.00000 0.00000 1.36991 0.16640 0.00000
|
|
73 10D 0 0.00000 0.00000 -0.09096 0.00991 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.02136 0.00000 0.00000 0.00000 0.03330
|
|
76 10D+2 -0.05502 0.00000 0.00000 0.00000 -0.04110
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 2.38131 -0.68485 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 -2.10781 0.00000 0.00000 0.00000 -0.38406
|
|
81 11D+2 0.99698 0.00000 0.00000 0.00000 2.45189
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 2.06539 -0.38211 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 -3.77458 0.00000 0.00000 0.00000 1.76197
|
|
86 12D+2 0.64992 0.00000 0.00000 0.00000 2.06383
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 -0.07757 0.01897 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00959 0.00000 0.00000 0.00000 0.01481
|
|
91 13F+2 -0.05505 0.00000 0.00000 0.00000 0.01318
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.05494 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 -0.03472 0.02208 0.00000
|
|
95 14F 0 0.00000 0.00000 0.73479 -0.57638 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 -0.08371 0.00000 0.00000 0.00000 -0.56793
|
|
98 14F+2 -0.45496 0.00000 0.00000 0.00000 -1.27582
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 -3.06719 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 -0.67524 -0.27112 0.00000
|
|
102 15G 0 0.00000 0.00000 0.07740 0.12288 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.14550 0.00000 0.00000 0.00000 0.04589
|
|
105 15G+2 0.03380 0.00000 0.00000 0.00000 0.03588
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.17871 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.08542 -0.00889 0.00000
|
|
109 15G+4 -0.11003 0.00000 0.00000 0.00000 -0.01565
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.01551 0.00000 -0.02336 -0.02058 -0.00204
|
|
112 2S 0.97853 0.00000 -0.28379 0.74855 1.57191
|
|
113 3S 9.32963 0.00000 -3.97384 -3.03729 1.69012
|
|
114 4S 0.32868 0.00000 -0.41953 -0.34885 -0.01699
|
|
115 5PX 0.00000 -0.11523 0.00000 0.00000 0.00000
|
|
116 5PY 0.14560 0.00000 -0.06111 -0.03130 0.09547
|
|
117 5PZ 0.02665 0.00000 -0.05551 -0.01473 0.06245
|
|
118 6PX 0.00000 1.41656 0.00000 0.00000 0.00000
|
|
119 6PY -1.65828 0.00000 0.66281 0.27680 -1.09726
|
|
120 6PZ -0.26148 0.00000 0.54036 0.22601 -0.67017
|
|
121 7PX 0.00000 0.64234 0.00000 0.00000 0.00000
|
|
122 7PY -3.70729 0.00000 1.56678 1.17017 0.01064
|
|
123 7PZ -0.29798 0.00000 0.83820 1.20784 -0.98430
|
|
124 8D 0 0.04126 0.00000 0.00822 -0.00753 -0.03578
|
|
125 8D+1 0.00000 0.04320 0.00000 0.00000 0.00000
|
|
126 8D-1 0.04000 0.00000 0.04201 0.05204 -0.00464
|
|
127 8D+2 0.00084 0.00000 -0.01322 -0.04564 -0.02698
|
|
128 8D-2 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
129 9D 0 -0.82751 0.00000 -0.02568 -0.09408 0.17998
|
|
130 9D+1 0.00000 -0.69804 0.00000 0.00000 0.00000
|
|
131 9D-1 0.12288 0.00000 -0.68679 -0.77841 0.43698
|
|
132 9D+2 -0.88209 0.00000 0.50058 0.49135 -0.18667
|
|
133 9D-2 0.00000 -0.77103 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00343 0.00000 0.01831 0.02099 0.00508
|
|
135 10F+1 0.00000 -0.04184 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00019 0.00000 0.00370 0.00485 0.00601
|
|
137 10F+2 0.03369 0.00000 -0.00366 -0.02071 0.01161
|
|
138 10F-2 0.00000 0.03227 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 -0.06605 0.00000 0.00000 0.00000
|
|
140 10F-3 0.04274 0.00000 -0.00762 0.02942 0.00189
|
|
141 4 H 1S -0.00775 0.00000 -0.02336 -0.02058 0.00102
|
|
142 2S -0.48927 0.00000 -0.28379 0.74855 -0.78596
|
|
143 3S -4.66482 0.00000 -3.97384 -3.03729 -0.84506
|
|
144 4S -0.16434 0.00000 -0.41953 -0.34885 0.00849
|
|
145 5PX 0.07507 0.05762 0.05292 0.02710 0.00281
|
|
146 5PY 0.01557 -0.09979 0.03055 0.01565 0.09062
|
|
147 5PZ -0.01333 0.00000 -0.05551 -0.01473 -0.03122
|
|
148 6PX -0.83235 -0.70828 -0.57401 -0.23972 -0.07712
|
|
149 6PY -0.21660 1.22678 -0.33141 -0.13840 -0.96368
|
|
150 6PZ 0.13074 0.00000 0.54036 0.22601 0.33508
|
|
151 7PX -2.09099 -0.32117 -1.35687 -1.01340 0.65639
|
|
152 7PY -0.08559 0.55629 -0.78339 -0.58508 -1.12626
|
|
153 7PZ 0.14899 0.00000 0.83820 1.20784 0.49215
|
|
154 8D 0 -0.02063 0.00000 0.00822 -0.00753 0.01789
|
|
155 8D+1 0.02041 -0.02160 -0.03638 -0.04507 0.00341
|
|
156 8D-1 0.00466 0.03742 -0.02100 -0.02602 -0.01054
|
|
157 8D+2 0.02933 0.00008 0.00661 0.02282 -0.07061
|
|
158 8D-2 -0.01645 -0.00005 0.01145 0.03953 0.02519
|
|
159 9D 0 0.41375 0.00000 -0.02568 -0.09408 -0.08999
|
|
160 9D+1 0.06183 0.34902 0.59478 0.67412 0.13390
|
|
161 9D-1 0.01578 -0.60452 0.34340 0.38920 0.20506
|
|
162 9D+2 -0.64932 -0.66773 -0.25029 -0.24568 0.85142
|
|
163 9D-2 -0.13438 0.38551 -0.43352 -0.42552 -0.59934
|
|
164 10F 0 -0.00172 0.00000 0.01831 0.02099 -0.00254
|
|
165 10F+1 -0.00084 0.02092 -0.00321 -0.00420 -0.00143
|
|
166 10F-1 0.00164 -0.03624 -0.00185 -0.00243 0.00850
|
|
167 10F+2 0.02625 0.02794 0.00183 0.01035 0.00154
|
|
168 10F-2 0.00430 -0.01613 0.00317 0.01794 0.00581
|
|
169 10F+3 -0.00266 -0.06605 0.00000 0.00000 0.02411
|
|
170 10F-3 -0.02137 0.00000 -0.00762 0.02942 -0.00094
|
|
171 5 H 1S -0.00775 0.00000 -0.02336 -0.02058 0.00102
|
|
172 2S -0.48927 0.00000 -0.28379 0.74855 -0.78596
|
|
173 3S -4.66482 0.00000 -3.97384 -3.03729 -0.84506
|
|
174 4S -0.16434 0.00000 -0.41953 -0.34885 0.00849
|
|
175 5PX -0.07507 0.05762 -0.05292 -0.02710 -0.00281
|
|
176 5PY 0.01557 0.09979 0.03055 0.01565 0.09062
|
|
177 5PZ -0.01333 0.00000 -0.05551 -0.01473 -0.03122
|
|
178 6PX 0.83235 -0.70828 0.57401 0.23972 0.07712
|
|
179 6PY -0.21660 -1.22678 -0.33141 -0.13840 -0.96368
|
|
180 6PZ 0.13074 0.00000 0.54036 0.22601 0.33508
|
|
181 7PX 2.09099 -0.32117 1.35687 1.01340 -0.65639
|
|
182 7PY -0.08559 -0.55629 -0.78339 -0.58508 -1.12626
|
|
183 7PZ 0.14899 0.00000 0.83820 1.20784 0.49215
|
|
184 8D 0 -0.02063 0.00000 0.00822 -0.00753 0.01789
|
|
185 8D+1 -0.02041 -0.02160 0.03638 0.04507 -0.00341
|
|
186 8D-1 0.00466 -0.03742 -0.02100 -0.02602 -0.01054
|
|
187 8D+2 0.02933 -0.00008 0.00661 0.02282 -0.07061
|
|
188 8D-2 0.01645 -0.00005 -0.01145 -0.03953 -0.02519
|
|
189 9D 0 0.41375 0.00000 -0.02568 -0.09408 -0.08999
|
|
190 9D+1 -0.06183 0.34902 -0.59478 -0.67412 -0.13390
|
|
191 9D-1 0.01578 0.60452 0.34340 0.38920 0.20506
|
|
192 9D+2 -0.64932 0.66773 -0.25029 -0.24568 0.85142
|
|
193 9D-2 0.13438 0.38551 0.43352 0.42552 0.59934
|
|
194 10F 0 -0.00172 0.00000 0.01831 0.02099 -0.00254
|
|
195 10F+1 0.00084 0.02092 0.00321 0.00420 0.00143
|
|
196 10F-1 0.00164 0.03624 -0.00185 -0.00243 0.00850
|
|
197 10F+2 0.02625 -0.02794 0.00183 0.01035 0.00154
|
|
198 10F-2 -0.00430 -0.01613 -0.00317 -0.01794 -0.00581
|
|
199 10F+3 0.00266 -0.06605 0.00000 0.00000 -0.02411
|
|
200 10F-3 -0.02137 0.00000 -0.00762 0.02942 -0.00094
|
|
201 6 H 1S 0.01551 0.00000 0.02336 -0.02058 -0.00204
|
|
202 2S 0.97853 0.00000 0.28379 0.74855 1.57191
|
|
203 3S 9.32963 0.00000 3.97384 -3.03729 1.69012
|
|
204 4S 0.32868 0.00000 0.41953 -0.34885 -0.01699
|
|
205 5PX 0.00000 0.11523 0.00000 0.00000 0.00000
|
|
206 5PY -0.14560 0.00000 -0.06111 0.03130 -0.09547
|
|
207 5PZ -0.02665 0.00000 -0.05551 0.01473 -0.06245
|
|
208 6PX 0.00000 -1.41656 0.00000 0.00000 0.00000
|
|
209 6PY 1.65828 0.00000 0.66281 -0.27680 1.09726
|
|
210 6PZ 0.26148 0.00000 0.54036 -0.22601 0.67017
|
|
211 7PX 0.00000 -0.64234 0.00000 0.00000 0.00000
|
|
212 7PY 3.70729 0.00000 1.56678 -1.17017 -0.01064
|
|
213 7PZ 0.29798 0.00000 0.83820 -1.20784 0.98430
|
|
214 8D 0 0.04126 0.00000 -0.00822 -0.00753 -0.03578
|
|
215 8D+1 0.00000 0.04320 0.00000 0.00000 0.00000
|
|
216 8D-1 0.04000 0.00000 -0.04201 0.05204 -0.00464
|
|
217 8D+2 0.00084 0.00000 0.01322 -0.04564 -0.02698
|
|
218 8D-2 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
219 9D 0 -0.82751 0.00000 0.02568 -0.09408 0.17998
|
|
220 9D+1 0.00000 -0.69804 0.00000 0.00000 0.00000
|
|
221 9D-1 0.12288 0.00000 0.68679 -0.77841 0.43698
|
|
222 9D+2 -0.88209 0.00000 -0.50058 0.49135 -0.18667
|
|
223 9D-2 0.00000 -0.77103 0.00000 0.00000 0.00000
|
|
224 10F 0 -0.00343 0.00000 0.01831 -0.02099 -0.00508
|
|
225 10F+1 0.00000 0.04184 0.00000 0.00000 0.00000
|
|
226 10F-1 -0.00019 0.00000 0.00370 -0.00485 -0.00601
|
|
227 10F+2 -0.03369 0.00000 -0.00366 0.02071 -0.01161
|
|
228 10F-2 0.00000 -0.03227 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.06605 0.00000 0.00000 0.00000
|
|
230 10F-3 -0.04274 0.00000 -0.00762 -0.02942 -0.00189
|
|
231 7 H 1S -0.00775 0.00000 0.02336 -0.02058 0.00102
|
|
232 2S -0.48927 0.00000 0.28379 0.74855 -0.78596
|
|
233 3S -4.66482 0.00000 3.97384 -3.03729 -0.84506
|
|
234 4S -0.16434 0.00000 0.41953 -0.34885 0.00849
|
|
235 5PX 0.07507 -0.05762 -0.05292 0.02710 0.00281
|
|
236 5PY -0.01557 -0.09979 0.03055 -0.01565 -0.09062
|
|
237 5PZ 0.01333 0.00000 -0.05551 0.01473 0.03122
|
|
238 6PX -0.83235 0.70828 0.57401 -0.23972 -0.07712
|
|
239 6PY 0.21660 1.22678 -0.33141 0.13840 0.96368
|
|
240 6PZ -0.13074 0.00000 0.54036 -0.22601 -0.33508
|
|
241 7PX -2.09099 0.32117 1.35687 -1.01340 0.65639
|
|
242 7PY 0.08559 0.55629 -0.78339 0.58508 1.12626
|
|
243 7PZ -0.14899 0.00000 0.83820 -1.20784 -0.49215
|
|
244 8D 0 -0.02063 0.00000 -0.00822 -0.00753 0.01789
|
|
245 8D+1 -0.02041 -0.02160 -0.03638 0.04507 -0.00341
|
|
246 8D-1 0.00466 -0.03742 0.02100 -0.02602 -0.01054
|
|
247 8D+2 0.02933 -0.00008 -0.00661 0.02282 -0.07061
|
|
248 8D-2 0.01645 -0.00005 0.01145 -0.03953 -0.02519
|
|
249 9D 0 0.41375 0.00000 0.02568 -0.09408 -0.08999
|
|
250 9D+1 -0.06183 0.34902 0.59478 -0.67412 -0.13390
|
|
251 9D-1 0.01578 0.60452 -0.34340 0.38920 0.20506
|
|
252 9D+2 -0.64932 0.66773 0.25029 -0.24568 0.85142
|
|
253 9D-2 0.13438 0.38551 -0.43352 0.42552 0.59934
|
|
254 10F 0 0.00172 0.00000 0.01831 -0.02099 0.00254
|
|
255 10F+1 -0.00084 -0.02092 0.00321 -0.00420 -0.00143
|
|
256 10F-1 -0.00164 -0.03624 -0.00185 0.00243 -0.00850
|
|
257 10F+2 -0.02625 0.02794 0.00183 -0.01035 -0.00154
|
|
258 10F-2 0.00430 0.01613 -0.00317 0.01794 0.00581
|
|
259 10F+3 -0.00266 0.06605 0.00000 0.00000 0.02411
|
|
260 10F-3 0.02137 0.00000 -0.00762 -0.02942 0.00094
|
|
261 8 H 1S -0.00775 0.00000 0.02336 -0.02058 0.00102
|
|
262 2S -0.48927 0.00000 0.28379 0.74855 -0.78596
|
|
263 3S -4.66482 0.00000 3.97384 -3.03729 -0.84506
|
|
264 4S -0.16434 0.00000 0.41953 -0.34885 0.00849
|
|
265 5PX -0.07507 -0.05762 0.05292 -0.02710 -0.00281
|
|
266 5PY -0.01557 0.09979 0.03055 -0.01565 -0.09062
|
|
267 5PZ 0.01333 0.00000 -0.05551 0.01473 0.03122
|
|
268 6PX 0.83235 0.70828 -0.57401 0.23972 0.07712
|
|
269 6PY 0.21660 -1.22678 -0.33141 0.13840 0.96368
|
|
270 6PZ -0.13074 0.00000 0.54036 -0.22601 -0.33508
|
|
271 7PX 2.09099 0.32117 -1.35687 1.01340 -0.65639
|
|
272 7PY 0.08559 -0.55629 -0.78339 0.58508 1.12626
|
|
273 7PZ -0.14899 0.00000 0.83820 -1.20784 -0.49215
|
|
274 8D 0 -0.02063 0.00000 -0.00822 -0.00753 0.01789
|
|
275 8D+1 0.02041 -0.02160 0.03638 -0.04507 0.00341
|
|
276 8D-1 0.00466 0.03742 0.02100 -0.02602 -0.01054
|
|
277 8D+2 0.02933 0.00008 -0.00661 0.02282 -0.07061
|
|
278 8D-2 -0.01645 -0.00005 -0.01145 0.03953 0.02519
|
|
279 9D 0 0.41375 0.00000 0.02568 -0.09408 -0.08999
|
|
280 9D+1 0.06183 0.34902 -0.59478 0.67412 0.13390
|
|
281 9D-1 0.01578 -0.60452 -0.34340 0.38920 0.20506
|
|
282 9D+2 -0.64932 -0.66773 0.25029 -0.24568 0.85142
|
|
283 9D-2 -0.13438 0.38551 0.43352 -0.42552 -0.59934
|
|
284 10F 0 0.00172 0.00000 0.01831 -0.02099 0.00254
|
|
285 10F+1 0.00084 -0.02092 -0.00321 0.00420 0.00143
|
|
286 10F-1 -0.00164 0.03624 -0.00185 0.00243 -0.00850
|
|
287 10F+2 -0.02625 -0.02794 0.00183 -0.01035 -0.00154
|
|
288 10F-2 -0.00430 0.01613 0.00317 -0.01794 -0.00581
|
|
289 10F+3 0.00266 0.06605 0.00000 0.00000 -0.02411
|
|
290 10F-3 0.02137 0.00000 -0.00762 -0.02942 0.00094
|
|
141 142 143 144 145
|
|
(EG)--V (EU)--V (EU)--V (A2U)--V (EG)--V
|
|
Eigenvalues -- 4.18963 4.22035 4.22035 4.36868 5.50288
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.05461 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.25820 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 2.30548 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.69868 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.45761 0.00000
|
|
6 6PX -0.05764 0.09617 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.09617 0.00000 0.02582
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.02284 0.00000
|
|
9 7PX -0.19995 0.49212 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.49212 0.00000 -0.02732
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.64337 0.00000
|
|
12 8PX -1.67372 2.63923 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -2.63923 0.00000 -0.23192
|
|
14 8PZ 0.00000 0.00000 0.00000 9.60632 0.00000
|
|
15 9PX -0.42670 0.54042 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.54042 0.00000 0.29215
|
|
17 9PZ 0.00000 0.00000 0.00000 1.19393 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.01381 0.00000
|
|
19 10D+1 0.03330 -0.03107 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.03107 0.00000 -0.13765
|
|
21 10D+2 0.00000 0.00000 -0.05658 0.00000 -0.11032
|
|
22 10D-2 -0.04110 0.05658 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.58786 0.00000
|
|
24 11D+1 -0.38406 0.26024 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.26024 0.00000 -0.34327
|
|
26 11D+2 0.00000 0.00000 2.42019 0.00000 -0.06314
|
|
27 11D-2 2.45189 -2.42019 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -1.19747 0.00000
|
|
29 12D+1 1.76197 -0.39589 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.39589 0.00000 -0.35961
|
|
31 12D+2 0.00000 0.00000 2.44340 0.00000 -0.07801
|
|
32 12D-2 2.06383 -2.44340 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00263 0.00000
|
|
34 13F+1 -0.01481 -0.00230 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00230 0.00000 -0.06865
|
|
36 13F+2 0.00000 0.00000 -0.00040 0.00000 -0.04584
|
|
37 13F-2 -0.01318 0.00040 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 -0.01984 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.59073 0.00000
|
|
41 14F+1 0.56793 -0.47206 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.47206 0.00000 -0.11269
|
|
43 14F+2 0.00000 0.00000 1.60465 0.00000 0.23576
|
|
44 14F-2 1.27582 -1.60465 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 1.08423 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.13621 0.00000
|
|
48 15G+1 0.04589 -0.06347 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.06347 0.00000 -0.19421
|
|
50 15G+2 0.00000 0.00000 -0.03507 0.00000 0.49262
|
|
51 15G-2 0.03588 0.03507 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 -0.05631 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.03717 0.00000 -0.28198
|
|
55 15G-4 0.01565 -0.03717 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 0.05461 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 -0.25820 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 -2.30548 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.69868 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 -1.45761 0.00000
|
|
61 6PX 0.05764 0.09617 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 -0.09617 0.00000 -0.02582
|
|
63 6PZ 0.00000 0.00000 0.00000 -0.02284 0.00000
|
|
64 7PX 0.19995 0.49212 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 -0.49212 0.00000 0.02732
|
|
66 7PZ 0.00000 0.00000 0.00000 -0.64337 0.00000
|
|
67 8PX 1.67372 2.63923 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 -2.63923 0.00000 0.23192
|
|
69 8PZ 0.00000 0.00000 0.00000 9.60632 0.00000
|
|
70 9PX 0.42670 0.54042 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 -0.54042 0.00000 -0.29215
|
|
72 9PZ 0.00000 0.00000 0.00000 1.19393 0.00000
|
|
73 10D 0 0.00000 0.00000 0.00000 0.01381 0.00000
|
|
74 10D+1 0.03330 0.03107 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 -0.03107 0.00000 -0.13765
|
|
76 10D+2 0.00000 0.00000 0.05658 0.00000 -0.11032
|
|
77 10D-2 -0.04110 -0.05658 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 -0.58786 0.00000
|
|
79 11D+1 -0.38406 -0.26024 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.26024 0.00000 -0.34327
|
|
81 11D+2 0.00000 0.00000 -2.42019 0.00000 -0.06314
|
|
82 11D-2 2.45189 2.42019 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 1.19747 0.00000
|
|
84 12D+1 1.76197 0.39589 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 -0.39589 0.00000 -0.35961
|
|
86 12D+2 0.00000 0.00000 -2.44340 0.00000 -0.07801
|
|
87 12D-2 2.06383 2.44340 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 -0.00263 0.00000
|
|
89 13F+1 0.01481 -0.00230 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00230 0.00000 0.06865
|
|
91 13F+2 0.00000 0.00000 -0.00040 0.00000 0.04584
|
|
92 13F-2 0.01318 0.00040 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 -0.01984 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 -0.59073 0.00000
|
|
96 14F+1 -0.56793 -0.47206 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.47206 0.00000 0.11269
|
|
98 14F+2 0.00000 0.00000 1.60465 0.00000 -0.23576
|
|
99 14F-2 -1.27582 -1.60465 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 1.08423 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 0.13621 0.00000
|
|
103 15G+1 0.04589 0.06347 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 -0.06347 0.00000 -0.19421
|
|
105 15G+2 0.00000 0.00000 0.03507 0.00000 0.49262
|
|
106 15G-2 0.03588 -0.03507 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 0.05631 0.00000
|
|
109 15G+4 0.00000 0.00000 0.03717 0.00000 -0.28198
|
|
110 15G-4 0.01565 0.03717 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.00000 -0.01993 -0.00417 -0.00520
|
|
112 2S 0.00000 0.00000 1.36477 0.46866 0.18238
|
|
113 3S 0.00000 0.00000 4.30483 -3.17993 0.20823
|
|
114 4S 0.00000 0.00000 0.26175 -0.43668 -0.09442
|
|
115 5PX 0.08900 -0.08950 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 0.00000 0.08679 -0.02841 0.02888
|
|
117 5PZ 0.00000 0.00000 0.04219 0.05411 -0.04888
|
|
118 6PX -0.91916 0.99418 0.00000 0.00000 0.00000
|
|
119 6PY 0.00000 0.00000 -1.11115 0.38635 -0.19879
|
|
120 6PZ 0.00000 0.00000 -0.54736 -0.83684 0.30716
|
|
121 7PX -1.50522 1.28518 0.00000 0.00000 0.00000
|
|
122 7PY 0.00000 0.00000 -1.21808 1.55974 -0.16125
|
|
123 7PZ 0.00000 0.00000 -1.26839 -0.24455 0.11687
|
|
124 8D 0 0.00000 0.00000 -0.03176 -0.05957 -0.00578
|
|
125 8D+1 -0.01251 -0.00113 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 -0.01147 -0.00993 0.04348
|
|
127 8D+2 0.00000 0.00000 -0.01516 -0.02765 0.02898
|
|
128 8D-2 -0.08515 0.08598 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.15391 0.84850 -0.08326
|
|
130 9D+1 0.12775 -0.03348 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.62718 0.35513 -0.22655
|
|
132 9D+2 0.00000 0.00000 -0.41911 0.39691 -0.17176
|
|
133 9D-2 1.19745 -1.21397 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.02970 0.03185 0.04601
|
|
135 10F+1 0.00932 0.01764 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.01324 -0.02293 0.06053
|
|
137 10F+2 0.00000 0.00000 0.01702 0.02662 0.00679
|
|
138 10F-2 -0.00182 0.00716 0.00000 0.00000 0.00000
|
|
139 10F+3 0.02784 -0.02168 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 -0.00765 0.00021 -0.07802
|
|
141 4 H 1S 0.00176 -0.01726 0.00996 -0.00417 0.00260
|
|
142 2S -1.36132 1.18193 -0.68238 0.46866 -0.09119
|
|
143 3S -1.46369 3.72810 -2.15242 -3.17993 -0.10411
|
|
144 4S 0.01471 0.22668 -0.13087 -0.43668 0.04721
|
|
145 5PX 0.09385 -0.08747 -0.00117 0.02460 0.02645
|
|
146 5PY 0.00281 0.00117 0.08883 0.01420 -0.01693
|
|
147 5PZ -0.05408 0.03654 -0.02110 0.05411 0.02444
|
|
148 6PX -1.05274 1.08191 -0.05065 -0.33459 -0.15400
|
|
149 6PY -0.07712 0.05065 -1.02342 -0.19317 0.06795
|
|
150 6PZ 0.58038 -0.47403 0.27368 -0.83684 -0.15358
|
|
151 7PX -0.36832 1.23485 0.02905 -1.35077 -0.08058
|
|
152 7PY 0.65639 -0.02905 -1.26840 -0.77987 -0.02168
|
|
153 7PZ 0.85243 -1.09846 0.63419 -0.24455 -0.05843
|
|
154 8D 0 0.03099 -0.02750 0.01588 -0.05957 0.00289
|
|
155 8D+1 -0.00661 0.00832 -0.00545 0.00860 -0.00261
|
|
156 8D-1 0.00341 0.00545 -0.00202 0.00497 0.04800
|
|
157 8D+2 0.02519 -0.03066 -0.06827 0.01383 0.01716
|
|
158 8D-2 -0.04152 0.03287 0.03066 0.02395 0.00683
|
|
159 9D 0 -0.15587 0.13329 -0.07696 0.84850 0.04163
|
|
160 9D+1 0.35967 -0.47875 0.25708 -0.30755 -0.01789
|
|
161 9D-1 0.13390 -0.25708 0.18190 -0.17757 -0.19556
|
|
162 9D+2 -0.59934 0.70714 0.80570 -0.19845 -0.08102
|
|
163 9D-2 0.15936 0.01084 -0.70714 -0.34373 -0.05239
|
|
164 10F 0 -0.00440 0.02572 -0.01485 0.03185 -0.02300
|
|
165 10F+1 0.00684 -0.00552 0.01337 0.01986 0.08877
|
|
166 10F-1 -0.00143 -0.01337 -0.00992 0.01146 -0.09323
|
|
167 10F+2 0.00581 -0.01047 -0.00111 -0.01331 -0.04772
|
|
168 10F-2 0.00825 -0.01098 0.01047 -0.02305 0.03147
|
|
169 10F+3 -0.01392 0.01084 0.01878 0.00000 -0.01023
|
|
170 10F-3 -0.00163 -0.00663 0.00383 0.00021 0.03901
|
|
171 5 H 1S -0.00176 0.01726 0.00996 -0.00417 0.00260
|
|
172 2S 1.36132 -1.18193 -0.68238 0.46866 -0.09119
|
|
173 3S 1.46369 -3.72810 -2.15242 -3.17993 -0.10411
|
|
174 4S -0.01471 -0.22668 -0.13087 -0.43668 0.04721
|
|
175 5PX 0.09385 -0.08747 0.00117 -0.02460 -0.02645
|
|
176 5PY -0.00281 -0.00117 0.08883 0.01420 -0.01693
|
|
177 5PZ 0.05408 -0.03654 -0.02110 0.05411 0.02444
|
|
178 6PX -1.05274 1.08191 0.05065 0.33459 0.15400
|
|
179 6PY 0.07712 -0.05065 -1.02342 -0.19317 0.06795
|
|
180 6PZ -0.58038 0.47403 0.27368 -0.83684 -0.15358
|
|
181 7PX -0.36832 1.23485 -0.02905 1.35077 0.08058
|
|
182 7PY -0.65639 0.02905 -1.26840 -0.77987 -0.02168
|
|
183 7PZ -0.85243 1.09846 0.63419 -0.24455 -0.05843
|
|
184 8D 0 -0.03099 0.02750 0.01588 -0.05957 0.00289
|
|
185 8D+1 -0.00661 0.00832 0.00545 -0.00860 0.00261
|
|
186 8D-1 -0.00341 -0.00545 -0.00202 0.00497 0.04800
|
|
187 8D+2 -0.02519 0.03066 -0.06827 0.01383 0.01716
|
|
188 8D-2 -0.04152 0.03287 -0.03066 -0.02395 -0.00683
|
|
189 9D 0 0.15587 -0.13329 -0.07696 0.84850 0.04163
|
|
190 9D+1 0.35967 -0.47875 -0.25708 0.30755 0.01789
|
|
191 9D-1 -0.13390 0.25708 0.18190 -0.17757 -0.19556
|
|
192 9D+2 0.59934 -0.70714 0.80570 -0.19845 -0.08102
|
|
193 9D-2 0.15936 0.01084 0.70714 0.34373 0.05239
|
|
194 10F 0 0.00440 -0.02572 -0.01485 0.03185 -0.02300
|
|
195 10F+1 0.00684 -0.00552 -0.01337 -0.01986 -0.08877
|
|
196 10F-1 0.00143 0.01337 -0.00992 0.01146 -0.09323
|
|
197 10F+2 -0.00581 0.01047 -0.00111 -0.01331 -0.04772
|
|
198 10F-2 0.00825 -0.01098 -0.01047 0.02305 -0.03147
|
|
199 10F+3 -0.01392 0.01084 -0.01878 0.00000 0.01023
|
|
200 10F-3 0.00163 0.00663 0.00383 0.00021 0.03901
|
|
201 6 H 1S 0.00000 0.00000 0.01993 0.00417 -0.00520
|
|
202 2S 0.00000 0.00000 -1.36477 -0.46866 0.18238
|
|
203 3S 0.00000 0.00000 -4.30483 3.17993 0.20823
|
|
204 4S 0.00000 0.00000 -0.26175 0.43668 -0.09442
|
|
205 5PX -0.08900 -0.08950 0.00000 0.00000 0.00000
|
|
206 5PY 0.00000 0.00000 0.08679 -0.02841 -0.02888
|
|
207 5PZ 0.00000 0.00000 0.04219 0.05411 0.04888
|
|
208 6PX 0.91916 0.99418 0.00000 0.00000 0.00000
|
|
209 6PY 0.00000 0.00000 -1.11115 0.38635 0.19879
|
|
210 6PZ 0.00000 0.00000 -0.54736 -0.83684 -0.30716
|
|
211 7PX 1.50522 1.28518 0.00000 0.00000 0.00000
|
|
212 7PY 0.00000 0.00000 -1.21808 1.55974 0.16125
|
|
213 7PZ 0.00000 0.00000 -1.26839 -0.24455 -0.11687
|
|
214 8D 0 0.00000 0.00000 0.03176 0.05957 -0.00578
|
|
215 8D+1 -0.01251 0.00113 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.01147 0.00993 0.04348
|
|
217 8D+2 0.00000 0.00000 0.01516 0.02765 0.02898
|
|
218 8D-2 -0.08515 -0.08598 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 -0.15391 -0.84850 -0.08326
|
|
220 9D+1 0.12775 0.03348 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 -0.62718 -0.35513 -0.22655
|
|
222 9D+2 0.00000 0.00000 0.41911 -0.39691 -0.17176
|
|
223 9D-2 1.19745 1.21397 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.02970 0.03185 -0.04601
|
|
225 10F+1 -0.00932 0.01764 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.01324 -0.02293 -0.06053
|
|
227 10F+2 0.00000 0.00000 0.01702 0.02662 -0.00679
|
|
228 10F-2 0.00182 0.00716 0.00000 0.00000 0.00000
|
|
229 10F+3 -0.02784 -0.02168 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 -0.00765 0.00021 0.07802
|
|
231 7 H 1S -0.00176 -0.01726 -0.00996 0.00417 0.00260
|
|
232 2S 1.36132 1.18193 0.68238 -0.46866 -0.09119
|
|
233 3S 1.46369 3.72810 2.15242 3.17993 -0.10411
|
|
234 4S -0.01471 0.22668 0.13087 0.43668 0.04721
|
|
235 5PX -0.09385 -0.08747 0.00117 -0.02460 0.02645
|
|
236 5PY 0.00281 -0.00117 0.08883 0.01420 0.01693
|
|
237 5PZ -0.05408 -0.03654 -0.02110 0.05411 -0.02444
|
|
238 6PX 1.05274 1.08191 0.05065 0.33459 -0.15400
|
|
239 6PY -0.07712 -0.05065 -1.02342 -0.19317 -0.06795
|
|
240 6PZ 0.58038 0.47403 0.27368 -0.83684 0.15358
|
|
241 7PX 0.36832 1.23485 -0.02905 1.35077 -0.08058
|
|
242 7PY 0.65639 0.02905 -1.26840 -0.77987 0.02168
|
|
243 7PZ 0.85243 1.09846 0.63419 -0.24455 0.05843
|
|
244 8D 0 -0.03099 -0.02750 -0.01588 0.05957 0.00289
|
|
245 8D+1 -0.00661 -0.00832 -0.00545 0.00860 0.00261
|
|
246 8D-1 -0.00341 0.00545 0.00202 -0.00497 0.04800
|
|
247 8D+2 -0.02519 -0.03066 0.06827 -0.01383 0.01716
|
|
248 8D-2 -0.04152 -0.03287 0.03066 0.02395 -0.00683
|
|
249 9D 0 0.15587 0.13329 0.07696 -0.84850 0.04163
|
|
250 9D+1 0.35967 0.47875 0.25708 -0.30755 0.01789
|
|
251 9D-1 -0.13390 -0.25708 -0.18190 0.17757 -0.19556
|
|
252 9D+2 0.59934 0.70714 -0.80570 0.19845 -0.08102
|
|
253 9D-2 0.15936 -0.01084 -0.70714 -0.34373 0.05239
|
|
254 10F 0 -0.00440 -0.02572 -0.01485 0.03185 0.02300
|
|
255 10F+1 -0.00684 -0.00552 -0.01337 -0.01986 0.08877
|
|
256 10F-1 -0.00143 0.01337 -0.00992 0.01146 0.09323
|
|
257 10F+2 0.00581 0.01047 -0.00111 -0.01331 0.04772
|
|
258 10F-2 -0.00825 -0.01098 -0.01047 0.02305 0.03147
|
|
259 10F+3 0.01392 0.01084 -0.01878 0.00000 -0.01023
|
|
260 10F-3 -0.00163 0.00663 0.00383 0.00021 -0.03901
|
|
261 8 H 1S 0.00176 0.01726 -0.00996 0.00417 0.00260
|
|
262 2S -1.36132 -1.18193 0.68238 -0.46866 -0.09119
|
|
263 3S -1.46369 -3.72810 2.15242 3.17993 -0.10411
|
|
264 4S 0.01471 -0.22668 0.13087 0.43668 0.04721
|
|
265 5PX -0.09385 -0.08747 -0.00117 0.02460 -0.02645
|
|
266 5PY -0.00281 0.00117 0.08883 0.01420 0.01693
|
|
267 5PZ 0.05408 0.03654 -0.02110 0.05411 -0.02444
|
|
268 6PX 1.05274 1.08191 -0.05065 -0.33459 0.15400
|
|
269 6PY 0.07712 0.05065 -1.02342 -0.19317 -0.06795
|
|
270 6PZ -0.58038 -0.47403 0.27368 -0.83684 0.15358
|
|
271 7PX 0.36832 1.23485 0.02905 -1.35077 0.08058
|
|
272 7PY -0.65639 -0.02905 -1.26840 -0.77987 0.02168
|
|
273 7PZ -0.85243 -1.09846 0.63419 -0.24455 0.05843
|
|
274 8D 0 0.03099 0.02750 -0.01588 0.05957 0.00289
|
|
275 8D+1 -0.00661 -0.00832 0.00545 -0.00860 -0.00261
|
|
276 8D-1 0.00341 -0.00545 0.00202 -0.00497 0.04800
|
|
277 8D+2 0.02519 0.03066 0.06827 -0.01383 0.01716
|
|
278 8D-2 -0.04152 -0.03287 -0.03066 -0.02395 0.00683
|
|
279 9D 0 -0.15587 -0.13329 0.07696 -0.84850 0.04163
|
|
280 9D+1 0.35967 0.47875 -0.25708 0.30755 -0.01789
|
|
281 9D-1 0.13390 0.25708 -0.18190 0.17757 -0.19556
|
|
282 9D+2 -0.59934 -0.70714 -0.80570 0.19845 -0.08102
|
|
283 9D-2 0.15936 -0.01084 0.70714 0.34373 -0.05239
|
|
284 10F 0 0.00440 0.02572 -0.01485 0.03185 0.02300
|
|
285 10F+1 -0.00684 -0.00552 0.01337 0.01986 -0.08877
|
|
286 10F-1 0.00143 -0.01337 -0.00992 0.01146 0.09323
|
|
287 10F+2 -0.00581 -0.01047 -0.00111 -0.01331 0.04772
|
|
288 10F-2 -0.00825 -0.01098 0.01047 -0.02305 -0.03147
|
|
289 10F+3 0.01392 0.01084 0.01878 0.00000 0.01023
|
|
290 10F-3 0.00163 -0.00663 0.00383 0.00021 -0.03901
|
|
146 147 148 149 150
|
|
(EG)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 5.50288 5.56127 5.56127 5.66781 5.66781
|
|
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 0.02582 0.00000 0.01668 0.24192 0.00000
|
|
7 6PY 0.00000 0.01668 0.00000 0.00000 0.24192
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.02732 0.00000 -0.19178 -0.37176 0.00000
|
|
10 7PY 0.00000 -0.19178 0.00000 0.00000 -0.37176
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.23192 0.00000 2.33781 2.66682 0.00000
|
|
13 8PY 0.00000 2.33781 0.00000 0.00000 2.66682
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.29215 0.00000 0.22972 0.22869 0.00000
|
|
16 9PY 0.00000 0.22972 0.00000 0.00000 0.22869
|
|
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 -0.13765 0.00000 0.19469 -0.00624 0.00000
|
|
20 10D-1 0.00000 0.19469 0.00000 0.00000 -0.00624
|
|
21 10D+2 0.00000 -0.00482 0.00000 0.00000 -0.03267
|
|
22 10D-2 -0.11032 0.00000 -0.00482 -0.03267 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.34327 0.00000 0.30603 -0.06147 0.00000
|
|
25 11D-1 0.00000 0.30603 0.00000 0.00000 -0.06147
|
|
26 11D+2 0.00000 -0.28859 0.00000 0.00000 0.20225
|
|
27 11D-2 -0.06314 0.00000 -0.28859 0.20225 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 -0.35961 0.00000 1.00094 0.41967 0.00000
|
|
30 12D-1 0.00000 1.00094 0.00000 0.00000 0.41967
|
|
31 12D+2 0.00000 -0.70501 0.00000 0.00000 -0.30247
|
|
32 12D-2 -0.07801 0.00000 -0.70501 -0.30247 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.06865 0.00000 0.30607 0.18840 0.00000
|
|
35 13F-1 0.00000 0.30607 0.00000 0.00000 0.18840
|
|
36 13F+2 0.00000 -0.04345 0.00000 0.00000 -0.27114
|
|
37 13F-2 -0.04584 0.00000 -0.04345 -0.27114 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 -0.11269 0.00000 -0.15853 -0.94370 0.00000
|
|
42 14F-1 0.00000 -0.15853 0.00000 0.00000 -0.94370
|
|
43 14F+2 0.00000 -0.66035 0.00000 0.00000 0.67188
|
|
44 14F-2 0.23576 0.00000 -0.66035 0.67188 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 -0.19421 0.00000 -0.44515 0.02014 0.00000
|
|
49 15G-1 0.00000 -0.44515 0.00000 0.00000 0.02014
|
|
50 15G+2 0.00000 0.02421 0.00000 0.00000 0.45854
|
|
51 15G-2 0.49262 0.00000 0.02421 0.45854 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 0.08859 0.00000 0.00000 0.49680
|
|
55 15G-4 0.28198 0.00000 -0.08859 -0.49680 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 -0.02582 0.00000 0.01668 -0.24192 0.00000
|
|
62 6PY 0.00000 0.01668 0.00000 0.00000 -0.24192
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.02732 0.00000 -0.19178 0.37176 0.00000
|
|
65 7PY 0.00000 -0.19178 0.00000 0.00000 0.37176
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.23192 0.00000 2.33781 -2.66682 0.00000
|
|
68 8PY 0.00000 2.33781 0.00000 0.00000 -2.66682
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX -0.29215 0.00000 0.22972 -0.22869 0.00000
|
|
71 9PY 0.00000 0.22972 0.00000 0.00000 -0.22869
|
|
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 -0.13765 0.00000 -0.19469 -0.00624 0.00000
|
|
75 10D-1 0.00000 -0.19469 0.00000 0.00000 -0.00624
|
|
76 10D+2 0.00000 0.00482 0.00000 0.00000 -0.03267
|
|
77 10D-2 -0.11032 0.00000 0.00482 -0.03267 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 -0.34327 0.00000 -0.30603 -0.06147 0.00000
|
|
80 11D-1 0.00000 -0.30603 0.00000 0.00000 -0.06147
|
|
81 11D+2 0.00000 0.28859 0.00000 0.00000 0.20225
|
|
82 11D-2 -0.06314 0.00000 0.28859 0.20225 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 -0.35961 0.00000 -1.00094 0.41967 0.00000
|
|
85 12D-1 0.00000 -1.00094 0.00000 0.00000 0.41967
|
|
86 12D+2 0.00000 0.70501 0.00000 0.00000 -0.30247
|
|
87 12D-2 -0.07801 0.00000 0.70501 -0.30247 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.06865 0.00000 0.30607 -0.18840 0.00000
|
|
90 13F-1 0.00000 0.30607 0.00000 0.00000 -0.18840
|
|
91 13F+2 0.00000 -0.04345 0.00000 0.00000 0.27114
|
|
92 13F-2 0.04584 0.00000 -0.04345 0.27114 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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.11269 0.00000 -0.15853 0.94370 0.00000
|
|
97 14F-1 0.00000 -0.15853 0.00000 0.00000 0.94370
|
|
98 14F+2 0.00000 -0.66035 0.00000 0.00000 -0.67188
|
|
99 14F-2 -0.23576 0.00000 -0.66035 -0.67188 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 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 -0.19421 0.00000 0.44515 0.02014 0.00000
|
|
104 15G-1 0.00000 0.44515 0.00000 0.00000 0.02014
|
|
105 15G+2 0.00000 -0.02421 0.00000 0.00000 0.45854
|
|
106 15G-2 0.49262 0.00000 -0.02421 0.45854 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 -0.08859 0.00000 0.00000 0.49680
|
|
110 15G-4 0.28198 0.00000 0.08859 -0.49680 0.00000
|
|
111 3 H 1S 0.00000 0.02117 0.00000 0.00000 0.06686
|
|
112 2S 0.00000 -0.91795 0.00000 0.00000 -0.14848
|
|
113 3S 0.00000 -1.81344 0.00000 0.00000 -1.89946
|
|
114 4S 0.00000 -0.04383 0.00000 0.00000 -0.11905
|
|
115 5PX -0.03220 0.00000 0.00932 0.01468 0.00000
|
|
116 5PY 0.00000 -0.06368 0.00000 0.00000 0.00682
|
|
117 5PZ 0.00000 0.00571 0.00000 0.00000 0.00262
|
|
118 6PX 0.15687 0.00000 0.03485 -0.44141 0.00000
|
|
119 6PY 0.00000 0.47890 0.00000 0.00000 -0.15021
|
|
120 6PZ 0.00000 0.02490 0.00000 0.00000 0.59045
|
|
121 7PX 0.02484 0.00000 -0.04361 -0.40493 0.00000
|
|
122 7PY 0.00000 0.46932 0.00000 0.00000 0.51495
|
|
123 7PZ 0.00000 -0.17634 0.00000 0.00000 0.67551
|
|
124 8D 0 0.00000 -0.06547 0.00000 0.00000 -0.01645
|
|
125 8D+1 0.04951 0.00000 -0.00238 0.01114 0.00000
|
|
126 8D-1 0.00000 -0.07125 0.00000 0.00000 -0.08916
|
|
127 8D+2 0.00000 -0.00563 0.00000 0.00000 -0.02071
|
|
128 8D-2 0.01321 0.00000 0.02083 0.04951 0.00000
|
|
129 9D 0 0.00000 0.25541 0.00000 0.00000 -0.30095
|
|
130 9D+1 -0.18522 0.00000 0.01421 0.08553 0.00000
|
|
131 9D-1 0.00000 0.11030 0.00000 0.00000 -0.36371
|
|
132 9D+2 0.00000 0.02679 0.00000 0.00000 -0.17250
|
|
133 9D-2 -0.05077 0.00000 -0.01040 0.38129 0.00000
|
|
134 10F 0 0.00000 0.02614 0.00000 0.00000 -0.19461
|
|
135 10F+1 -0.14448 0.00000 -0.09753 -0.01306 0.00000
|
|
136 10F-1 0.00000 0.18763 0.00000 0.00000 0.21564
|
|
137 10F+2 0.00000 -0.03360 0.00000 0.00000 -0.03567
|
|
138 10F-2 -0.06589 0.00000 0.00176 -0.08477 0.00000
|
|
139 10F+3 -0.01181 0.00000 0.06660 0.19797 0.00000
|
|
140 10F-3 0.00000 0.05009 0.00000 0.00000 0.10884
|
|
141 4 H 1S 0.00451 -0.01059 -0.01833 -0.05791 -0.03343
|
|
142 2S -0.15795 0.45897 0.79497 0.12859 0.07424
|
|
143 3S -0.18033 0.90672 1.57048 1.64498 0.94973
|
|
144 4S 0.08177 0.02191 0.03795 0.10310 0.05952
|
|
145 5PX 0.01361 -0.03161 -0.04543 0.00879 -0.00340
|
|
146 5PY 0.02645 -0.00893 -0.03161 -0.00340 0.01272
|
|
147 5PZ 0.04233 -0.00285 -0.00494 -0.00227 -0.00131
|
|
148 6PX -0.10987 0.19228 0.36789 -0.22301 0.12610
|
|
149 6PY -0.15400 0.14586 0.19228 0.12610 -0.36861
|
|
150 6PZ -0.26601 -0.01245 -0.02157 -0.51134 -0.29522
|
|
151 7PX -0.11473 0.22210 0.34109 0.28498 0.39832
|
|
152 7PY -0.08058 0.08462 0.22210 0.39832 -0.17496
|
|
153 7PZ -0.10121 0.08817 0.15271 -0.58501 -0.33775
|
|
154 8D 0 0.00501 0.03274 0.05670 0.01425 0.00823
|
|
155 8D+1 0.04499 -0.02982 -0.05403 -0.06409 -0.04343
|
|
156 8D-1 -0.00261 -0.01960 -0.02982 -0.04343 -0.01394
|
|
157 8D+2 0.00683 0.01422 -0.01146 -0.03040 0.03195
|
|
158 8D-2 0.02504 -0.01146 0.00098 -0.00316 -0.03040
|
|
159 9D 0 0.07210 -0.12771 -0.22119 0.26063 0.15047
|
|
160 9D+1 -0.21622 0.04161 0.08628 -0.25140 -0.19453
|
|
161 9D-1 -0.01789 0.03823 0.04161 -0.19453 -0.02678
|
|
162 9D+2 -0.05239 -0.00110 0.01610 -0.23980 0.24284
|
|
163 9D-2 -0.14152 0.01610 0.01750 -0.03406 -0.23980
|
|
164 10F 0 -0.03984 -0.01307 -0.02264 0.16854 0.09731
|
|
165 10F+1 0.00928 0.12348 0.11634 0.15847 0.09903
|
|
166 10F-1 0.08877 -0.02624 0.12348 0.09903 0.04411
|
|
167 10F+2 0.03147 -0.00708 -0.01531 0.02126 -0.07250
|
|
168 10F-2 -0.01138 -0.01531 -0.02476 -0.04795 0.02126
|
|
169 10F+3 0.00591 0.05768 -0.03330 -0.09899 0.17145
|
|
170 10F-3 0.06757 -0.02505 -0.04338 -0.09426 -0.05442
|
|
171 5 H 1S -0.00451 -0.01059 0.01833 0.05791 -0.03343
|
|
172 2S 0.15795 0.45897 -0.79497 -0.12859 0.07424
|
|
173 3S 0.18033 0.90672 -1.57048 -1.64498 0.94973
|
|
174 4S -0.08177 0.02191 -0.03795 -0.10310 0.05952
|
|
175 5PX 0.01361 0.03161 -0.04543 0.00879 0.00340
|
|
176 5PY -0.02645 -0.00893 0.03161 0.00340 0.01272
|
|
177 5PZ -0.04233 -0.00285 0.00494 0.00227 -0.00131
|
|
178 6PX -0.10987 -0.19228 0.36789 -0.22301 -0.12610
|
|
179 6PY 0.15400 0.14586 -0.19228 -0.12610 -0.36861
|
|
180 6PZ 0.26601 -0.01245 0.02157 0.51134 -0.29522
|
|
181 7PX -0.11473 -0.22210 0.34109 0.28498 -0.39832
|
|
182 7PY 0.08058 0.08462 -0.22210 -0.39832 -0.17496
|
|
183 7PZ 0.10121 0.08817 -0.15271 0.58501 -0.33775
|
|
184 8D 0 -0.00501 0.03274 -0.05670 -0.01425 0.00823
|
|
185 8D+1 0.04499 0.02982 -0.05403 -0.06409 0.04343
|
|
186 8D-1 0.00261 -0.01960 0.02982 0.04343 -0.01394
|
|
187 8D+2 -0.00683 0.01422 0.01146 0.03040 0.03195
|
|
188 8D-2 0.02504 0.01146 0.00098 -0.00316 0.03040
|
|
189 9D 0 -0.07210 -0.12771 0.22119 -0.26063 0.15047
|
|
190 9D+1 -0.21622 -0.04161 0.08628 -0.25140 0.19453
|
|
191 9D-1 0.01789 0.03823 -0.04161 0.19453 -0.02678
|
|
192 9D+2 0.05239 -0.00110 -0.01610 0.23980 0.24284
|
|
193 9D-2 -0.14152 -0.01610 0.01750 -0.03406 0.23980
|
|
194 10F 0 0.03984 -0.01307 0.02264 -0.16854 0.09731
|
|
195 10F+1 0.00928 -0.12348 0.11634 0.15847 -0.09903
|
|
196 10F-1 -0.08877 -0.02624 -0.12348 -0.09903 0.04411
|
|
197 10F+2 -0.03147 -0.00708 0.01531 -0.02126 -0.07250
|
|
198 10F-2 -0.01138 0.01531 -0.02476 -0.04795 -0.02126
|
|
199 10F+3 0.00591 -0.05768 -0.03330 -0.09899 -0.17145
|
|
200 10F-3 -0.06757 -0.02505 0.04338 0.09426 -0.05442
|
|
201 6 H 1S 0.00000 -0.02117 0.00000 0.00000 0.06686
|
|
202 2S 0.00000 0.91795 0.00000 0.00000 -0.14848
|
|
203 3S 0.00000 1.81344 0.00000 0.00000 -1.89946
|
|
204 4S 0.00000 0.04383 0.00000 0.00000 -0.11905
|
|
205 5PX 0.03220 0.00000 0.00932 -0.01468 0.00000
|
|
206 5PY 0.00000 -0.06368 0.00000 0.00000 -0.00682
|
|
207 5PZ 0.00000 0.00571 0.00000 0.00000 -0.00262
|
|
208 6PX -0.15687 0.00000 0.03485 0.44141 0.00000
|
|
209 6PY 0.00000 0.47890 0.00000 0.00000 0.15021
|
|
210 6PZ 0.00000 0.02490 0.00000 0.00000 -0.59045
|
|
211 7PX -0.02484 0.00000 -0.04361 0.40493 0.00000
|
|
212 7PY 0.00000 0.46932 0.00000 0.00000 -0.51495
|
|
213 7PZ 0.00000 -0.17634 0.00000 0.00000 -0.67551
|
|
214 8D 0 0.00000 0.06547 0.00000 0.00000 -0.01645
|
|
215 8D+1 0.04951 0.00000 0.00238 0.01114 0.00000
|
|
216 8D-1 0.00000 0.07125 0.00000 0.00000 -0.08916
|
|
217 8D+2 0.00000 0.00563 0.00000 0.00000 -0.02071
|
|
218 8D-2 0.01321 0.00000 -0.02083 0.04951 0.00000
|
|
219 9D 0 0.00000 -0.25541 0.00000 0.00000 -0.30095
|
|
220 9D+1 -0.18522 0.00000 -0.01421 0.08553 0.00000
|
|
221 9D-1 0.00000 -0.11030 0.00000 0.00000 -0.36371
|
|
222 9D+2 0.00000 -0.02679 0.00000 0.00000 -0.17250
|
|
223 9D-2 -0.05077 0.00000 0.01040 0.38129 0.00000
|
|
224 10F 0 0.00000 0.02614 0.00000 0.00000 0.19461
|
|
225 10F+1 0.14448 0.00000 -0.09753 0.01306 0.00000
|
|
226 10F-1 0.00000 0.18763 0.00000 0.00000 -0.21564
|
|
227 10F+2 0.00000 -0.03360 0.00000 0.00000 0.03567
|
|
228 10F-2 0.06589 0.00000 0.00176 0.08477 0.00000
|
|
229 10F+3 0.01181 0.00000 0.06660 -0.19797 0.00000
|
|
230 10F-3 0.00000 0.05009 0.00000 0.00000 -0.10884
|
|
231 7 H 1S -0.00451 0.01059 -0.01833 0.05791 -0.03343
|
|
232 2S 0.15795 -0.45897 0.79497 -0.12859 0.07424
|
|
233 3S 0.18033 -0.90672 1.57048 -1.64498 0.94973
|
|
234 4S -0.08177 -0.02191 0.03795 -0.10310 0.05952
|
|
235 5PX -0.01361 0.03161 -0.04543 -0.00879 -0.00340
|
|
236 5PY 0.02645 -0.00893 0.03161 -0.00340 -0.01272
|
|
237 5PZ 0.04233 -0.00285 0.00494 -0.00227 0.00131
|
|
238 6PX 0.10987 -0.19228 0.36789 0.22301 0.12610
|
|
239 6PY -0.15400 0.14586 -0.19228 0.12610 0.36861
|
|
240 6PZ -0.26601 -0.01245 0.02157 -0.51134 0.29522
|
|
241 7PX 0.11473 -0.22210 0.34109 -0.28498 0.39832
|
|
242 7PY -0.08058 0.08462 -0.22210 0.39832 0.17496
|
|
243 7PZ -0.10121 0.08817 -0.15271 -0.58501 0.33775
|
|
244 8D 0 -0.00501 -0.03274 0.05670 -0.01425 0.00823
|
|
245 8D+1 0.04499 -0.02982 0.05403 -0.06409 0.04343
|
|
246 8D-1 0.00261 0.01960 -0.02982 0.04343 -0.01394
|
|
247 8D+2 -0.00683 -0.01422 -0.01146 0.03040 0.03195
|
|
248 8D-2 0.02504 -0.01146 -0.00098 -0.00316 0.03040
|
|
249 9D 0 -0.07210 0.12771 -0.22119 -0.26063 0.15047
|
|
250 9D+1 -0.21622 0.04161 -0.08628 -0.25140 0.19453
|
|
251 9D-1 0.01789 -0.03823 0.04161 0.19453 -0.02678
|
|
252 9D+2 0.05239 0.00110 0.01610 0.23980 0.24284
|
|
253 9D-2 -0.14152 0.01610 -0.01750 -0.03406 0.23980
|
|
254 10F 0 -0.03984 -0.01307 0.02264 0.16854 -0.09731
|
|
255 10F+1 -0.00928 -0.12348 0.11634 -0.15847 0.09903
|
|
256 10F-1 0.08877 -0.02624 -0.12348 0.09903 -0.04411
|
|
257 10F+2 0.03147 -0.00708 0.01531 0.02126 0.07250
|
|
258 10F-2 0.01138 0.01531 -0.02476 0.04795 0.02126
|
|
259 10F+3 -0.00591 -0.05768 -0.03330 0.09899 0.17145
|
|
260 10F-3 0.06757 -0.02505 0.04338 -0.09426 0.05442
|
|
261 8 H 1S 0.00451 0.01059 0.01833 -0.05791 -0.03343
|
|
262 2S -0.15795 -0.45897 -0.79497 0.12859 0.07424
|
|
263 3S -0.18033 -0.90672 -1.57048 1.64498 0.94973
|
|
264 4S 0.08177 -0.02191 -0.03795 0.10310 0.05952
|
|
265 5PX -0.01361 -0.03161 -0.04543 -0.00879 0.00340
|
|
266 5PY -0.02645 -0.00893 -0.03161 0.00340 -0.01272
|
|
267 5PZ -0.04233 -0.00285 -0.00494 0.00227 0.00131
|
|
268 6PX 0.10987 0.19228 0.36789 0.22301 -0.12610
|
|
269 6PY 0.15400 0.14586 0.19228 -0.12610 0.36861
|
|
270 6PZ 0.26601 -0.01245 -0.02157 0.51134 0.29522
|
|
271 7PX 0.11473 0.22210 0.34109 -0.28498 -0.39832
|
|
272 7PY 0.08058 0.08462 0.22210 -0.39832 0.17496
|
|
273 7PZ 0.10121 0.08817 0.15271 0.58501 0.33775
|
|
274 8D 0 0.00501 -0.03274 -0.05670 0.01425 0.00823
|
|
275 8D+1 0.04499 0.02982 0.05403 -0.06409 -0.04343
|
|
276 8D-1 -0.00261 0.01960 0.02982 -0.04343 -0.01394
|
|
277 8D+2 0.00683 -0.01422 0.01146 -0.03040 0.03195
|
|
278 8D-2 0.02504 0.01146 -0.00098 -0.00316 -0.03040
|
|
279 9D 0 0.07210 0.12771 0.22119 0.26063 0.15047
|
|
280 9D+1 -0.21622 -0.04161 -0.08628 -0.25140 -0.19453
|
|
281 9D-1 -0.01789 -0.03823 -0.04161 -0.19453 -0.02678
|
|
282 9D+2 -0.05239 0.00110 -0.01610 -0.23980 0.24284
|
|
283 9D-2 -0.14152 -0.01610 -0.01750 -0.03406 -0.23980
|
|
284 10F 0 0.03984 -0.01307 -0.02264 -0.16854 -0.09731
|
|
285 10F+1 -0.00928 0.12348 0.11634 -0.15847 -0.09903
|
|
286 10F-1 -0.08877 -0.02624 0.12348 -0.09903 -0.04411
|
|
287 10F+2 -0.03147 -0.00708 -0.01531 -0.02126 0.07250
|
|
288 10F-2 0.01138 -0.01531 -0.02476 0.04795 -0.02126
|
|
289 10F+3 -0.00591 0.05768 -0.03330 0.09899 -0.17145
|
|
290 10F-3 -0.06757 -0.02505 -0.04338 0.09426 0.05442
|
|
151 152 153 154 155
|
|
(A1U)--V (A1G)--V (A2U)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 5.66878 5.67545 5.73020 5.82825 5.82825
|
|
1 1 C 1S 0.00000 0.02385 0.00391 0.00000 0.00000
|
|
2 2S 0.00000 -0.09937 0.01231 0.00000 0.00000
|
|
3 3S 0.00000 -1.41560 0.54178 0.00000 0.00000
|
|
4 4S 0.00000 2.99317 -1.15255 0.00000 0.00000
|
|
5 5S 0.00000 -0.38929 -1.81245 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.17204
|
|
7 6PY 0.00000 0.00000 0.00000 0.17204 0.00000
|
|
8 6PZ 0.00000 0.60036 0.41885 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.48060
|
|
10 7PY 0.00000 0.00000 0.00000 -0.48060 0.00000
|
|
11 7PZ 0.00000 -0.86867 -0.72879 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 1.78650
|
|
13 8PY 0.00000 0.00000 0.00000 1.78650 0.00000
|
|
14 8PZ 0.00000 1.75398 7.29827 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.47075
|
|
16 9PY 0.00000 0.00000 0.00000 0.47075 0.00000
|
|
17 9PZ 0.00000 0.49412 1.59605 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.17706 0.19863 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.14316
|
|
20 10D-1 0.00000 0.00000 0.00000 0.14316 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.05282 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.05282
|
|
23 11D 0 0.00000 0.27870 -0.19966 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.25688
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.25688 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.46308 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.46308
|
|
28 12D 0 0.00000 -0.69346 -1.19863 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.33891
|
|
30 12D-1 0.00000 0.00000 0.00000 0.33891 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.50012 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.50012
|
|
33 13F 0 0.00000 -0.02322 0.10201 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.03123
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.03123 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.06745 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.06745
|
|
38 13F+3 -0.36907 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.15051 -0.15994 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.33275 -0.05897 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.40378
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.40378 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.94509 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.94509
|
|
45 14F+3 1.14198 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.25893 0.47386 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.07956 -0.73412 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.02089
|
|
49 15G-1 0.00000 0.00000 0.00000 0.02089 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.18295 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.18295
|
|
52 15G+3 0.58793 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.42474 -0.29649 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.55967 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.55967
|
|
56 2 C 1S 0.00000 0.02385 -0.00391 0.00000 0.00000
|
|
57 2S 0.00000 -0.09937 -0.01231 0.00000 0.00000
|
|
58 3S 0.00000 -1.41560 -0.54178 0.00000 0.00000
|
|
59 4S 0.00000 2.99317 1.15255 0.00000 0.00000
|
|
60 5S 0.00000 -0.38929 1.81245 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.17204
|
|
62 6PY 0.00000 0.00000 0.00000 0.17204 0.00000
|
|
63 6PZ 0.00000 -0.60036 0.41885 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 -0.48060
|
|
65 7PY 0.00000 0.00000 0.00000 -0.48060 0.00000
|
|
66 7PZ 0.00000 0.86867 -0.72879 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 1.78650
|
|
68 8PY 0.00000 0.00000 0.00000 1.78650 0.00000
|
|
69 8PZ 0.00000 -1.75398 7.29827 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.47075
|
|
71 9PY 0.00000 0.00000 0.00000 0.47075 0.00000
|
|
72 9PZ 0.00000 -0.49412 1.59605 0.00000 0.00000
|
|
73 10D 0 0.00000 -0.17706 -0.19863 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 -0.14316
|
|
75 10D-1 0.00000 0.00000 0.00000 -0.14316 0.00000
|
|
76 10D+2 0.00000 0.00000 0.00000 -0.05282 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 -0.05282
|
|
78 11D 0 0.00000 0.27870 0.19966 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.25688
|
|
80 11D-1 0.00000 0.00000 0.00000 0.25688 0.00000
|
|
81 11D+2 0.00000 0.00000 0.00000 -0.46308 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 -0.46308
|
|
83 12D 0 0.00000 -0.69346 1.19863 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 -0.33891
|
|
85 12D-1 0.00000 0.00000 0.00000 -0.33891 0.00000
|
|
86 12D+2 0.00000 0.00000 0.00000 0.50012 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.50012
|
|
88 13F 0 0.00000 0.02322 0.10201 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 -0.03123
|
|
90 13F-1 0.00000 0.00000 0.00000 -0.03123 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00000 -0.06745 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 -0.06745
|
|
93 13F+3 -0.36907 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.15051 -0.15994 0.00000 0.00000
|
|
95 14F 0 0.00000 0.33275 -0.05897 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 -0.40378
|
|
97 14F-1 0.00000 0.00000 0.00000 -0.40378 0.00000
|
|
98 14F+2 0.00000 0.00000 0.00000 0.94509 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.94509
|
|
100 14F+3 1.14198 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.25893 0.47386 0.00000 0.00000
|
|
102 15G 0 0.00000 -0.07956 0.73412 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 -0.02089
|
|
104 15G-1 0.00000 0.00000 0.00000 -0.02089 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00000 0.18295 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.18295
|
|
107 15G+3 -0.58793 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 -0.42474 0.29649 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 -0.55967 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.55967
|
|
111 3 H 1S 0.00000 0.04595 0.06997 0.07808 0.00000
|
|
112 2S 0.00000 -0.73560 -0.12042 -0.03787 0.00000
|
|
113 3S 0.00000 -0.19544 -1.49184 -0.88863 0.00000
|
|
114 4S 0.00000 0.02500 -0.27422 -0.26773 0.00000
|
|
115 5PX -0.00589 0.00000 0.00000 0.00000 0.06723
|
|
116 5PY 0.00000 -0.04174 0.01490 0.00620 0.00000
|
|
117 5PZ 0.00000 -0.01353 0.03584 0.03766 0.00000
|
|
118 6PX 0.46844 0.00000 0.00000 0.00000 -0.55642
|
|
119 6PY 0.00000 0.23929 0.21049 -0.24405 0.00000
|
|
120 6PZ 0.00000 0.01342 -0.48314 0.24792 0.00000
|
|
121 7PX 0.33564 0.00000 0.00000 0.00000 -0.38663
|
|
122 7PY 0.00000 0.03199 0.78225 -0.05384 0.00000
|
|
123 7PZ 0.00000 -0.35097 -0.27327 0.31976 0.00000
|
|
124 8D 0 0.00000 0.06092 0.04000 0.03668 0.00000
|
|
125 8D+1 -0.07281 0.00000 0.00000 0.00000 -0.05531
|
|
126 8D-1 0.00000 0.00092 -0.01294 -0.05079 0.00000
|
|
127 8D+2 0.00000 0.03148 0.02925 -0.01593 0.00000
|
|
128 8D-2 -0.06841 0.00000 0.00000 0.00000 0.00467
|
|
129 9D 0 0.00000 0.13243 0.36609 -0.31122 0.00000
|
|
130 9D+1 -0.16215 0.00000 0.00000 0.00000 0.13396
|
|
131 9D-1 0.00000 0.18716 0.33714 -0.05988 0.00000
|
|
132 9D+2 0.00000 -0.09201 0.11658 -0.21222 0.00000
|
|
133 9D-2 -0.29690 0.00000 0.00000 0.00000 0.47750
|
|
134 10F 0 0.00000 0.12884 -0.11214 -0.23495 0.00000
|
|
135 10F+1 -0.01594 0.00000 0.00000 0.00000 -0.04681
|
|
136 10F-1 0.00000 -0.18460 -0.11633 0.06765 0.00000
|
|
137 10F+2 0.00000 0.01142 0.16400 0.10900 0.00000
|
|
138 10F-2 0.19989 0.00000 0.00000 0.00000 0.06719
|
|
139 10F+3 -0.18776 0.00000 0.00000 0.00000 0.15975
|
|
140 10F-3 0.00000 0.01555 -0.06753 0.08055 0.00000
|
|
141 4 H 1S 0.00000 0.04595 0.06997 -0.03904 -0.06762
|
|
142 2S 0.00000 -0.73560 -0.12042 0.01894 0.03280
|
|
143 3S 0.00000 -0.19544 -1.49184 0.44431 0.76958
|
|
144 4S 0.00000 0.02500 -0.27422 0.13386 0.23186
|
|
145 5PX 0.00294 0.03615 -0.01290 -0.02643 0.02146
|
|
146 5PY -0.00510 0.02087 -0.00745 0.05197 -0.02643
|
|
147 5PZ 0.00000 -0.01353 0.03584 -0.01883 -0.03261
|
|
148 6PX -0.23422 -0.20723 -0.18229 0.13526 -0.32214
|
|
149 6PY 0.40568 -0.11965 -0.10525 -0.47833 0.13526
|
|
150 6PZ 0.00000 0.01342 -0.48314 -0.12396 -0.21471
|
|
151 7PX -0.16782 -0.02771 -0.67745 0.14410 -0.13704
|
|
152 7PY 0.29067 -0.01600 -0.39112 -0.30343 0.14410
|
|
153 7PZ 0.00000 -0.35097 -0.27327 -0.15988 -0.27692
|
|
154 8D 0 0.00000 0.06092 0.04000 -0.01834 -0.03177
|
|
155 8D+1 0.03640 -0.00080 0.01121 0.00196 -0.05192
|
|
156 8D-1 -0.06305 -0.00046 0.00647 -0.05418 0.00196
|
|
157 8D+2 -0.05924 -0.01574 -0.01462 -0.00048 -0.00892
|
|
158 8D-2 0.03420 -0.02726 -0.02533 -0.00892 -0.01078
|
|
159 9D 0 0.00000 0.13243 0.36609 0.15561 0.26953
|
|
160 9D+1 0.08108 -0.16208 -0.29198 -0.08394 -0.01142
|
|
161 9D-1 -0.14043 -0.09358 -0.16857 0.08550 -0.08394
|
|
162 9D+2 -0.25712 0.04600 -0.05829 0.30507 -0.29866
|
|
163 9D-2 0.14845 0.07968 -0.10096 -0.29866 -0.03979
|
|
164 10F 0 0.00000 0.12884 -0.11214 0.11748 0.20347
|
|
165 10F+1 0.00797 0.15987 0.10074 0.04956 0.03904
|
|
166 10F-1 -0.01380 0.09230 0.05817 -0.01819 0.04956
|
|
167 10F+2 0.17311 -0.00571 -0.08200 0.07764 0.01810
|
|
168 10F-2 -0.09994 -0.00989 -0.14203 0.01810 0.09854
|
|
169 10F+3 -0.18776 0.00000 0.00000 0.13835 -0.07987
|
|
170 10F-3 0.00000 0.01555 -0.06753 -0.04028 -0.06976
|
|
171 5 H 1S 0.00000 0.04595 0.06997 -0.03904 0.06762
|
|
172 2S 0.00000 -0.73560 -0.12042 0.01894 -0.03280
|
|
173 3S 0.00000 -0.19544 -1.49184 0.44431 -0.76958
|
|
174 4S 0.00000 0.02500 -0.27422 0.13386 -0.23186
|
|
175 5PX 0.00294 -0.03615 0.01290 0.02643 0.02146
|
|
176 5PY 0.00510 0.02087 -0.00745 0.05197 0.02643
|
|
177 5PZ 0.00000 -0.01353 0.03584 -0.01883 0.03261
|
|
178 6PX -0.23422 0.20723 0.18229 -0.13526 -0.32214
|
|
179 6PY -0.40568 -0.11965 -0.10525 -0.47833 -0.13526
|
|
180 6PZ 0.00000 0.01342 -0.48314 -0.12396 0.21471
|
|
181 7PX -0.16782 0.02771 0.67745 -0.14410 -0.13704
|
|
182 7PY -0.29067 -0.01600 -0.39112 -0.30343 -0.14410
|
|
183 7PZ 0.00000 -0.35097 -0.27327 -0.15988 0.27692
|
|
184 8D 0 0.00000 0.06092 0.04000 -0.01834 0.03177
|
|
185 8D+1 0.03640 0.00080 -0.01121 -0.00196 -0.05192
|
|
186 8D-1 0.06305 -0.00046 0.00647 -0.05418 -0.00196
|
|
187 8D+2 0.05924 -0.01574 -0.01462 -0.00048 0.00892
|
|
188 8D-2 0.03420 0.02726 0.02533 0.00892 -0.01078
|
|
189 9D 0 0.00000 0.13243 0.36609 0.15561 -0.26953
|
|
190 9D+1 0.08108 0.16208 0.29198 0.08394 -0.01142
|
|
191 9D-1 0.14043 -0.09358 -0.16857 0.08550 0.08394
|
|
192 9D+2 0.25712 0.04600 -0.05829 0.30507 0.29866
|
|
193 9D-2 0.14845 -0.07968 0.10096 0.29866 -0.03979
|
|
194 10F 0 0.00000 0.12884 -0.11214 0.11748 -0.20347
|
|
195 10F+1 0.00797 -0.15987 -0.10074 -0.04956 0.03904
|
|
196 10F-1 0.01380 0.09230 0.05817 -0.01819 -0.04956
|
|
197 10F+2 -0.17311 -0.00571 -0.08200 0.07764 -0.01810
|
|
198 10F-2 -0.09994 0.00989 0.14203 -0.01810 0.09854
|
|
199 10F+3 -0.18776 0.00000 0.00000 -0.13835 -0.07987
|
|
200 10F-3 0.00000 0.01555 -0.06753 -0.04028 0.06976
|
|
201 6 H 1S 0.00000 0.04595 -0.06997 -0.07808 0.00000
|
|
202 2S 0.00000 -0.73560 0.12042 0.03787 0.00000
|
|
203 3S 0.00000 -0.19544 1.49184 0.88863 0.00000
|
|
204 4S 0.00000 0.02500 0.27422 0.26773 0.00000
|
|
205 5PX -0.00589 0.00000 0.00000 0.00000 0.06723
|
|
206 5PY 0.00000 0.04174 0.01490 0.00620 0.00000
|
|
207 5PZ 0.00000 0.01353 0.03584 0.03766 0.00000
|
|
208 6PX 0.46844 0.00000 0.00000 0.00000 -0.55642
|
|
209 6PY 0.00000 -0.23929 0.21049 -0.24405 0.00000
|
|
210 6PZ 0.00000 -0.01342 -0.48314 0.24792 0.00000
|
|
211 7PX 0.33564 0.00000 0.00000 0.00000 -0.38663
|
|
212 7PY 0.00000 -0.03199 0.78225 -0.05384 0.00000
|
|
213 7PZ 0.00000 0.35097 -0.27327 0.31976 0.00000
|
|
214 8D 0 0.00000 0.06092 -0.04000 -0.03668 0.00000
|
|
215 8D+1 0.07281 0.00000 0.00000 0.00000 0.05531
|
|
216 8D-1 0.00000 0.00092 0.01294 0.05079 0.00000
|
|
217 8D+2 0.00000 0.03148 -0.02925 0.01593 0.00000
|
|
218 8D-2 0.06841 0.00000 0.00000 0.00000 -0.00467
|
|
219 9D 0 0.00000 0.13243 -0.36609 0.31122 0.00000
|
|
220 9D+1 0.16215 0.00000 0.00000 0.00000 -0.13396
|
|
221 9D-1 0.00000 0.18716 -0.33714 0.05988 0.00000
|
|
222 9D+2 0.00000 -0.09201 -0.11658 0.21222 0.00000
|
|
223 9D-2 0.29690 0.00000 0.00000 0.00000 -0.47750
|
|
224 10F 0 0.00000 -0.12884 -0.11214 -0.23495 0.00000
|
|
225 10F+1 -0.01594 0.00000 0.00000 0.00000 -0.04681
|
|
226 10F-1 0.00000 0.18460 -0.11633 0.06765 0.00000
|
|
227 10F+2 0.00000 -0.01142 0.16400 0.10900 0.00000
|
|
228 10F-2 0.19989 0.00000 0.00000 0.00000 0.06719
|
|
229 10F+3 -0.18776 0.00000 0.00000 0.00000 0.15975
|
|
230 10F-3 0.00000 -0.01555 -0.06753 0.08055 0.00000
|
|
231 7 H 1S 0.00000 0.04595 -0.06997 0.03904 -0.06762
|
|
232 2S 0.00000 -0.73560 0.12042 -0.01894 0.03280
|
|
233 3S 0.00000 -0.19544 1.49184 -0.44431 0.76958
|
|
234 4S 0.00000 0.02500 0.27422 -0.13386 0.23186
|
|
235 5PX 0.00294 0.03615 0.01290 0.02643 0.02146
|
|
236 5PY 0.00510 -0.02087 -0.00745 0.05197 0.02643
|
|
237 5PZ 0.00000 0.01353 0.03584 -0.01883 0.03261
|
|
238 6PX -0.23422 -0.20723 0.18229 -0.13526 -0.32214
|
|
239 6PY -0.40568 0.11965 -0.10525 -0.47833 -0.13526
|
|
240 6PZ 0.00000 -0.01342 -0.48314 -0.12396 0.21471
|
|
241 7PX -0.16782 -0.02771 0.67745 -0.14410 -0.13704
|
|
242 7PY -0.29067 0.01600 -0.39112 -0.30343 -0.14410
|
|
243 7PZ 0.00000 0.35097 -0.27327 -0.15988 0.27692
|
|
244 8D 0 0.00000 0.06092 -0.04000 0.01834 -0.03177
|
|
245 8D+1 -0.03640 0.00080 0.01121 0.00196 0.05192
|
|
246 8D-1 -0.06305 -0.00046 -0.00647 0.05418 0.00196
|
|
247 8D+2 -0.05924 -0.01574 0.01462 0.00048 -0.00892
|
|
248 8D-2 -0.03420 0.02726 -0.02533 -0.00892 0.01078
|
|
249 9D 0 0.00000 0.13243 -0.36609 -0.15561 0.26953
|
|
250 9D+1 -0.08108 0.16208 -0.29198 -0.08394 0.01142
|
|
251 9D-1 -0.14043 -0.09358 0.16857 -0.08550 -0.08394
|
|
252 9D+2 -0.25712 0.04600 0.05829 -0.30507 -0.29866
|
|
253 9D-2 -0.14845 -0.07968 -0.10096 -0.29866 0.03979
|
|
254 10F 0 0.00000 -0.12884 -0.11214 0.11748 -0.20347
|
|
255 10F+1 0.00797 0.15987 -0.10074 -0.04956 0.03904
|
|
256 10F-1 0.01380 -0.09230 0.05817 -0.01819 -0.04956
|
|
257 10F+2 -0.17311 0.00571 -0.08200 0.07764 -0.01810
|
|
258 10F-2 -0.09994 -0.00989 0.14203 -0.01810 0.09854
|
|
259 10F+3 -0.18776 0.00000 0.00000 -0.13835 -0.07987
|
|
260 10F-3 0.00000 -0.01555 -0.06753 -0.04028 0.06976
|
|
261 8 H 1S 0.00000 0.04595 -0.06997 0.03904 0.06762
|
|
262 2S 0.00000 -0.73560 0.12042 -0.01894 -0.03280
|
|
263 3S 0.00000 -0.19544 1.49184 -0.44431 -0.76958
|
|
264 4S 0.00000 0.02500 0.27422 -0.13386 -0.23186
|
|
265 5PX 0.00294 -0.03615 -0.01290 -0.02643 0.02146
|
|
266 5PY -0.00510 -0.02087 -0.00745 0.05197 -0.02643
|
|
267 5PZ 0.00000 0.01353 0.03584 -0.01883 -0.03261
|
|
268 6PX -0.23422 0.20723 -0.18229 0.13526 -0.32214
|
|
269 6PY 0.40568 0.11965 -0.10525 -0.47833 0.13526
|
|
270 6PZ 0.00000 -0.01342 -0.48314 -0.12396 -0.21471
|
|
271 7PX -0.16782 0.02771 -0.67745 0.14410 -0.13704
|
|
272 7PY 0.29067 0.01600 -0.39112 -0.30343 0.14410
|
|
273 7PZ 0.00000 0.35097 -0.27327 -0.15988 -0.27692
|
|
274 8D 0 0.00000 0.06092 -0.04000 0.01834 0.03177
|
|
275 8D+1 -0.03640 -0.00080 -0.01121 -0.00196 0.05192
|
|
276 8D-1 0.06305 -0.00046 -0.00647 0.05418 -0.00196
|
|
277 8D+2 0.05924 -0.01574 0.01462 0.00048 0.00892
|
|
278 8D-2 -0.03420 -0.02726 0.02533 0.00892 0.01078
|
|
279 9D 0 0.00000 0.13243 -0.36609 -0.15561 -0.26953
|
|
280 9D+1 -0.08108 -0.16208 0.29198 0.08394 0.01142
|
|
281 9D-1 0.14043 -0.09358 0.16857 -0.08550 0.08394
|
|
282 9D+2 0.25712 0.04600 0.05829 -0.30507 0.29866
|
|
283 9D-2 -0.14845 0.07968 0.10096 0.29866 0.03979
|
|
284 10F 0 0.00000 -0.12884 -0.11214 0.11748 0.20347
|
|
285 10F+1 0.00797 -0.15987 0.10074 0.04956 0.03904
|
|
286 10F-1 -0.01380 -0.09230 0.05817 -0.01819 0.04956
|
|
287 10F+2 0.17311 0.00571 -0.08200 0.07764 0.01810
|
|
288 10F-2 -0.09994 0.00989 -0.14203 0.01810 0.09854
|
|
289 10F+3 -0.18776 0.00000 0.00000 0.13835 -0.07987
|
|
290 10F-3 0.00000 -0.01555 -0.06753 -0.04028 -0.06976
|
|
156 157 158 159 160
|
|
(A2G)--V (EU)--V (EU)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 5.86705 6.05530 6.05530 6.05595 6.14952
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01391 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.01439 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.74390 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 4.80680 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.58689 0.00000
|
|
6 6PX 0.00000 0.00000 0.24266 0.00000 0.00000
|
|
7 6PY 0.00000 0.24266 0.00000 0.00000 0.28289
|
|
8 6PZ 0.00000 0.00000 0.00000 0.03108 0.00000
|
|
9 7PX 0.00000 0.00000 -0.60925 0.00000 0.00000
|
|
10 7PY 0.00000 -0.60925 0.00000 0.00000 -0.68633
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.00691 0.00000
|
|
12 8PX 0.00000 0.00000 2.45151 0.00000 0.00000
|
|
13 8PY 0.00000 2.45151 0.00000 0.00000 4.33864
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.14566 0.00000
|
|
15 9PX 0.00000 0.00000 0.53536 0.00000 0.00000
|
|
16 9PY 0.00000 0.53536 0.00000 0.00000 0.77200
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.06714 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.05940 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.12425 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.12425 0.00000 0.00000 -0.16085
|
|
21 10D+2 0.00000 -0.16140 0.00000 0.00000 -0.05310
|
|
22 10D-2 0.00000 0.00000 -0.16140 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -1.05223 0.00000
|
|
24 11D+1 0.00000 0.00000 0.15157 0.00000 0.00000
|
|
25 11D-1 0.00000 0.15157 0.00000 0.00000 0.37633
|
|
26 11D+2 0.00000 0.48545 0.00000 0.00000 0.30824
|
|
27 11D-2 0.00000 0.00000 0.48545 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.98497 0.00000
|
|
29 12D+1 0.00000 0.00000 0.53549 0.00000 0.00000
|
|
30 12D-1 0.00000 0.53549 0.00000 0.00000 -1.61586
|
|
31 12D+2 0.00000 -0.74078 0.00000 0.00000 -0.48640
|
|
32 12D-2 0.00000 0.00000 -0.74078 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.60790 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.18452 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.18452 0.00000 0.00000 -0.37474
|
|
36 13F+2 0.00000 -0.14758 0.00000 0.00000 -0.24886
|
|
37 13F-2 0.00000 0.00000 -0.14758 0.00000 0.00000
|
|
38 13F+3 -0.42538 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.16314 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.40779 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.16143 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.16143 0.00000 0.00000 1.36324
|
|
43 14F+2 0.00000 0.45609 0.00000 0.00000 0.04217
|
|
44 14F-2 0.00000 0.00000 0.45609 0.00000 0.00000
|
|
45 14F+3 1.46360 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -1.30348 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.46665 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.15322 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.15322 0.00000 0.00000 -0.56515
|
|
50 15G+2 0.00000 0.20749 0.00000 0.00000 -0.17132
|
|
51 15G-2 0.00000 0.00000 0.20749 0.00000 0.00000
|
|
52 15G+3 0.40396 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.08185 0.00000
|
|
54 15G+4 0.00000 0.21100 0.00000 0.00000 0.31120
|
|
55 15G-4 0.00000 0.00000 -0.21100 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 0.01391 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.01439 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 -0.74390 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 4.80680 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 1.58689 0.00000
|
|
61 6PX 0.00000 0.00000 0.24266 0.00000 0.00000
|
|
62 6PY 0.00000 0.24266 0.00000 0.00000 -0.28289
|
|
63 6PZ 0.00000 0.00000 0.00000 -0.03108 0.00000
|
|
64 7PX 0.00000 0.00000 -0.60925 0.00000 0.00000
|
|
65 7PY 0.00000 -0.60925 0.00000 0.00000 0.68633
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00691 0.00000
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|
67 8PX 0.00000 0.00000 2.45151 0.00000 0.00000
|
|
68 8PY 0.00000 2.45151 0.00000 0.00000 -4.33864
|
|
69 8PZ 0.00000 0.00000 0.00000 0.14566 0.00000
|
|
70 9PX 0.00000 0.00000 0.53536 0.00000 0.00000
|
|
71 9PY 0.00000 0.53536 0.00000 0.00000 -0.77200
|
|
72 9PZ 0.00000 0.00000 0.00000 0.06714 0.00000
|
|
73 10D 0 0.00000 0.00000 0.00000 0.05940 0.00000
|
|
74 10D+1 0.00000 0.00000 0.12425 0.00000 0.00000
|
|
75 10D-1 0.00000 0.12425 0.00000 0.00000 -0.16085
|
|
76 10D+2 0.00000 0.16140 0.00000 0.00000 -0.05310
|
|
77 10D-2 0.00000 0.00000 0.16140 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 -1.05223 0.00000
|
|
79 11D+1 0.00000 0.00000 -0.15157 0.00000 0.00000
|
|
80 11D-1 0.00000 -0.15157 0.00000 0.00000 0.37633
|
|
81 11D+2 0.00000 -0.48545 0.00000 0.00000 0.30824
|
|
82 11D-2 0.00000 0.00000 -0.48545 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 -0.98497 0.00000
|
|
84 12D+1 0.00000 0.00000 -0.53549 0.00000 0.00000
|
|
85 12D-1 0.00000 -0.53549 0.00000 0.00000 -1.61586
|
|
86 12D+2 0.00000 0.74078 0.00000 0.00000 -0.48640
|
|
87 12D-2 0.00000 0.00000 0.74078 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.60790 0.00000
|
|
89 13F+1 0.00000 0.00000 -0.18452 0.00000 0.00000
|
|
90 13F-1 0.00000 -0.18452 0.00000 0.00000 0.37474
|
|
91 13F+2 0.00000 -0.14758 0.00000 0.00000 0.24886
|
|
92 13F-2 0.00000 0.00000 -0.14758 0.00000 0.00000
|
|
93 13F+3 0.42538 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 -0.16314 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 -0.40779 0.00000
|
|
96 14F+1 0.00000 0.00000 -0.16143 0.00000 0.00000
|
|
97 14F-1 0.00000 -0.16143 0.00000 0.00000 -1.36324
|
|
98 14F+2 0.00000 0.45609 0.00000 0.00000 -0.04217
|
|
99 14F-2 0.00000 0.00000 0.45609 0.00000 0.00000
|
|
100 14F+3 -1.46360 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 1.30348 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 0.46665 0.00000
|
|
103 15G+1 0.00000 0.00000 0.15322 0.00000 0.00000
|
|
104 15G-1 0.00000 0.15322 0.00000 0.00000 -0.56515
|
|
105 15G+2 0.00000 -0.20749 0.00000 0.00000 -0.17132
|
|
106 15G-2 0.00000 0.00000 -0.20749 0.00000 0.00000
|
|
107 15G+3 0.40396 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.08185 0.00000
|
|
109 15G+4 0.00000 -0.21100 0.00000 0.00000 0.31120
|
|
110 15G-4 0.00000 0.00000 0.21100 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.07680 0.00000 -0.07394 0.05914
|
|
112 2S 0.00000 -0.20501 0.00000 -0.43276 -0.68023
|
|
113 3S 0.00000 -1.74700 0.00000 -1.88379 -1.13492
|
|
114 4S 0.00000 -0.27739 0.00000 -0.12315 -0.10844
|
|
115 5PX 0.04015 0.00000 -0.03032 0.00000 0.00000
|
|
116 5PY 0.00000 -0.01249 0.00000 -0.08386 -0.05080
|
|
117 5PZ 0.00000 -0.03545 0.00000 -0.04315 -0.02645
|
|
118 6PX 0.51386 0.00000 -0.27773 0.00000 0.00000
|
|
119 6PY 0.00000 -0.07113 0.00000 0.32564 0.50877
|
|
120 6PZ 0.00000 0.23955 0.00000 0.56933 -0.17869
|
|
121 7PX 0.37933 0.00000 -0.36615 0.00000 0.00000
|
|
122 7PY 0.00000 0.32350 0.00000 0.31839 0.11078
|
|
123 7PZ 0.00000 0.24291 0.00000 0.89137 0.32661
|
|
124 8D 0 0.00000 -0.01958 0.00000 -0.03557 0.00931
|
|
125 8D+1 -0.05455 0.00000 0.00529 0.00000 0.00000
|
|
126 8D-1 0.00000 0.02694 0.00000 0.00529 -0.02168
|
|
127 8D+2 0.00000 0.05244 0.00000 0.00941 0.09461
|
|
128 8D-2 -0.07628 0.00000 0.05356 0.00000 0.00000
|
|
129 9D 0 0.00000 -0.13452 0.00000 -0.37361 0.03488
|
|
130 9D+1 -0.21506 0.00000 0.02567 0.00000 0.00000
|
|
131 9D-1 0.00000 -0.05127 0.00000 -0.40351 0.27063
|
|
132 9D+2 0.00000 -0.16555 0.00000 0.07333 0.02753
|
|
133 9D-2 -0.31163 0.00000 0.39698 0.00000 0.00000
|
|
134 10F 0 0.00000 -0.05066 0.00000 0.05779 0.04296
|
|
135 10F+1 -0.00721 0.00000 0.18790 0.00000 0.00000
|
|
136 10F-1 0.00000 0.19341 0.00000 0.10337 -0.02922
|
|
137 10F+2 0.00000 0.26765 0.00000 -0.12538 0.02979
|
|
138 10F-2 0.20532 0.00000 -0.18385 0.00000 0.00000
|
|
139 10F+3 -0.21773 0.00000 0.03307 0.00000 0.00000
|
|
140 10F-3 0.00000 -0.18434 0.00000 -0.01708 -0.19505
|
|
141 4 H 1S 0.00000 -0.03840 -0.06651 -0.07394 -0.02957
|
|
142 2S 0.00000 0.10251 0.17755 -0.43276 0.34012
|
|
143 3S 0.00000 0.87350 1.51295 -1.88379 0.56746
|
|
144 4S 0.00000 0.13870 0.24023 -0.12315 0.05422
|
|
145 5PX -0.02007 0.00772 -0.01695 0.07262 -0.01755
|
|
146 5PY 0.03477 -0.02586 0.00772 0.04193 -0.02040
|
|
147 5PZ 0.00000 0.01772 0.03070 -0.04315 0.01322
|
|
148 6PX -0.25693 0.08946 -0.12278 -0.28201 0.37056
|
|
149 6PY 0.44502 -0.22608 0.08946 -0.16282 -0.13307
|
|
150 6PZ 0.00000 -0.11977 -0.20745 0.56933 0.08935
|
|
151 7PX -0.18966 0.29863 0.15109 -0.27574 0.11673
|
|
152 7PY 0.32851 -0.19374 0.29863 -0.15920 -0.09141
|
|
153 7PZ 0.00000 -0.12146 -0.21037 0.89137 -0.16331
|
|
154 8D 0 0.00000 0.00979 0.01696 -0.03557 -0.00466
|
|
155 8D+1 0.02727 0.00937 0.02153 -0.00458 0.00512
|
|
156 8D-1 -0.04724 0.01070 0.00937 -0.00265 -0.03054
|
|
157 8D+2 -0.06606 0.05328 -0.00049 -0.00471 0.04917
|
|
158 8D-2 0.03814 -0.00049 0.05272 -0.00815 0.02624
|
|
159 9D 0 0.00000 0.06726 0.11650 -0.37361 -0.01744
|
|
160 9D+1 0.10753 -0.03331 -0.03203 0.34945 0.07594
|
|
161 9D-1 -0.18625 0.00643 -0.03331 0.20175 0.13909
|
|
162 9D+2 -0.26988 0.25635 -0.24358 -0.03667 0.28098
|
|
163 9D-2 0.15582 -0.24358 -0.02491 -0.06351 -0.14633
|
|
164 10F 0 0.00000 0.02533 0.04387 0.05779 -0.02148
|
|
165 10F+1 0.00360 0.00238 0.19203 -0.08952 -0.10763
|
|
166 10F-1 -0.00624 0.18928 0.00238 -0.05169 0.15720
|
|
167 10F+2 0.17782 -0.07097 0.19551 0.06269 -0.03195
|
|
168 10F-2 -0.10266 0.19551 0.15478 0.10858 0.03564
|
|
169 10F+3 -0.21773 0.02864 -0.01653 0.00000 0.14837
|
|
170 10F-3 0.00000 0.09217 0.15964 -0.01708 0.09753
|
|
171 5 H 1S 0.00000 -0.03840 0.06651 -0.07394 -0.02957
|
|
172 2S 0.00000 0.10251 -0.17755 -0.43276 0.34012
|
|
173 3S 0.00000 0.87350 -1.51295 -1.88379 0.56746
|
|
174 4S 0.00000 0.13870 -0.24023 -0.12315 0.05422
|
|
175 5PX -0.02007 -0.00772 -0.01695 -0.07262 0.01755
|
|
176 5PY -0.03477 -0.02586 -0.00772 0.04193 -0.02040
|
|
177 5PZ 0.00000 0.01772 -0.03070 -0.04315 0.01322
|
|
178 6PX -0.25693 -0.08946 -0.12278 0.28201 -0.37056
|
|
179 6PY -0.44502 -0.22608 -0.08946 -0.16282 -0.13307
|
|
180 6PZ 0.00000 -0.11977 0.20745 0.56933 0.08935
|
|
181 7PX -0.18966 -0.29863 0.15109 0.27574 -0.11673
|
|
182 7PY -0.32851 -0.19374 -0.29863 -0.15920 -0.09141
|
|
183 7PZ 0.00000 -0.12146 0.21037 0.89137 -0.16331
|
|
184 8D 0 0.00000 0.00979 -0.01696 -0.03557 -0.00466
|
|
185 8D+1 0.02727 -0.00937 0.02153 0.00458 -0.00512
|
|
186 8D-1 0.04724 0.01070 -0.00937 -0.00265 -0.03054
|
|
187 8D+2 0.06606 0.05328 0.00049 -0.00471 0.04917
|
|
188 8D-2 0.03814 0.00049 0.05272 0.00815 -0.02624
|
|
189 9D 0 0.00000 0.06726 -0.11650 -0.37361 -0.01744
|
|
190 9D+1 0.10753 0.03331 -0.03203 -0.34945 -0.07594
|
|
191 9D-1 0.18625 0.00643 0.03331 0.20175 0.13909
|
|
192 9D+2 0.26988 0.25635 0.24358 -0.03667 0.28098
|
|
193 9D-2 0.15582 0.24358 -0.02491 0.06351 0.14633
|
|
194 10F 0 0.00000 0.02533 -0.04387 0.05779 -0.02148
|
|
195 10F+1 0.00360 -0.00238 0.19203 0.08952 0.10763
|
|
196 10F-1 0.00624 0.18928 -0.00238 -0.05169 0.15720
|
|
197 10F+2 -0.17782 -0.07097 -0.19551 0.06269 -0.03195
|
|
198 10F-2 -0.10266 -0.19551 0.15478 -0.10858 -0.03564
|
|
199 10F+3 -0.21773 -0.02864 -0.01653 0.00000 -0.14837
|
|
200 10F-3 0.00000 0.09217 -0.15964 -0.01708 0.09753
|
|
201 6 H 1S 0.00000 -0.07680 0.00000 -0.07394 0.05914
|
|
202 2S 0.00000 0.20501 0.00000 -0.43276 -0.68023
|
|
203 3S 0.00000 1.74700 0.00000 -1.88379 -1.13492
|
|
204 4S 0.00000 0.27739 0.00000 -0.12315 -0.10844
|
|
205 5PX -0.04015 0.00000 -0.03032 0.00000 0.00000
|
|
206 5PY 0.00000 -0.01249 0.00000 0.08386 0.05080
|
|
207 5PZ 0.00000 -0.03545 0.00000 0.04315 0.02645
|
|
208 6PX -0.51386 0.00000 -0.27773 0.00000 0.00000
|
|
209 6PY 0.00000 -0.07113 0.00000 -0.32564 -0.50877
|
|
210 6PZ 0.00000 0.23955 0.00000 -0.56933 0.17869
|
|
211 7PX -0.37933 0.00000 -0.36615 0.00000 0.00000
|
|
212 7PY 0.00000 0.32350 0.00000 -0.31839 -0.11078
|
|
213 7PZ 0.00000 0.24291 0.00000 -0.89137 -0.32661
|
|
214 8D 0 0.00000 0.01958 0.00000 -0.03557 0.00931
|
|
215 8D+1 -0.05455 0.00000 -0.00529 0.00000 0.00000
|
|
216 8D-1 0.00000 -0.02694 0.00000 0.00529 -0.02168
|
|
217 8D+2 0.00000 -0.05244 0.00000 0.00941 0.09461
|
|
218 8D-2 -0.07628 0.00000 -0.05356 0.00000 0.00000
|
|
219 9D 0 0.00000 0.13452 0.00000 -0.37361 0.03488
|
|
220 9D+1 -0.21506 0.00000 -0.02567 0.00000 0.00000
|
|
221 9D-1 0.00000 0.05127 0.00000 -0.40351 0.27063
|
|
222 9D+2 0.00000 0.16555 0.00000 0.07333 0.02753
|
|
223 9D-2 -0.31163 0.00000 -0.39698 0.00000 0.00000
|
|
224 10F 0 0.00000 -0.05066 0.00000 -0.05779 -0.04296
|
|
225 10F+1 0.00721 0.00000 0.18790 0.00000 0.00000
|
|
226 10F-1 0.00000 0.19341 0.00000 -0.10337 0.02922
|
|
227 10F+2 0.00000 0.26765 0.00000 0.12538 -0.02979
|
|
228 10F-2 -0.20532 0.00000 -0.18385 0.00000 0.00000
|
|
229 10F+3 0.21773 0.00000 0.03307 0.00000 0.00000
|
|
230 10F-3 0.00000 -0.18434 0.00000 0.01708 0.19505
|
|
231 7 H 1S 0.00000 0.03840 -0.06651 -0.07394 -0.02957
|
|
232 2S 0.00000 -0.10251 0.17755 -0.43276 0.34012
|
|
233 3S 0.00000 -0.87350 1.51295 -1.88379 0.56746
|
|
234 4S 0.00000 -0.13870 0.24023 -0.12315 0.05422
|
|
235 5PX 0.02007 -0.00772 -0.01695 0.07262 -0.01755
|
|
236 5PY 0.03477 -0.02586 -0.00772 -0.04193 0.02040
|
|
237 5PZ 0.00000 0.01772 -0.03070 0.04315 -0.01322
|
|
238 6PX 0.25693 -0.08946 -0.12278 -0.28201 0.37056
|
|
239 6PY 0.44502 -0.22608 -0.08946 0.16282 0.13307
|
|
240 6PZ 0.00000 -0.11977 0.20745 -0.56933 -0.08935
|
|
241 7PX 0.18966 -0.29863 0.15109 -0.27574 0.11673
|
|
242 7PY 0.32851 -0.19374 -0.29863 0.15920 0.09141
|
|
243 7PZ 0.00000 -0.12146 0.21037 -0.89137 0.16331
|
|
244 8D 0 0.00000 -0.00979 0.01696 -0.03557 -0.00466
|
|
245 8D+1 0.02727 0.00937 -0.02153 0.00458 -0.00512
|
|
246 8D-1 0.04724 -0.01070 0.00937 -0.00265 -0.03054
|
|
247 8D+2 0.06606 -0.05328 -0.00049 -0.00471 0.04917
|
|
248 8D-2 0.03814 -0.00049 -0.05272 0.00815 -0.02624
|
|
249 9D 0 0.00000 -0.06726 0.11650 -0.37361 -0.01744
|
|
250 9D+1 0.10753 -0.03331 0.03203 -0.34945 -0.07594
|
|
251 9D-1 0.18625 -0.00643 -0.03331 0.20175 0.13909
|
|
252 9D+2 0.26988 -0.25635 -0.24358 -0.03667 0.28098
|
|
253 9D-2 0.15582 -0.24358 0.02491 0.06351 0.14633
|
|
254 10F 0 0.00000 0.02533 -0.04387 -0.05779 0.02148
|
|
255 10F+1 -0.00360 -0.00238 0.19203 -0.08952 -0.10763
|
|
256 10F-1 -0.00624 0.18928 -0.00238 0.05169 -0.15720
|
|
257 10F+2 0.17782 -0.07097 -0.19551 -0.06269 0.03195
|
|
258 10F-2 0.10266 -0.19551 0.15478 0.10858 0.03564
|
|
259 10F+3 0.21773 -0.02864 -0.01653 0.00000 0.14837
|
|
260 10F-3 0.00000 0.09217 -0.15964 0.01708 -0.09753
|
|
261 8 H 1S 0.00000 0.03840 0.06651 -0.07394 -0.02957
|
|
262 2S 0.00000 -0.10251 -0.17755 -0.43276 0.34012
|
|
263 3S 0.00000 -0.87350 -1.51295 -1.88379 0.56746
|
|
264 4S 0.00000 -0.13870 -0.24023 -0.12315 0.05422
|
|
265 5PX 0.02007 0.00772 -0.01695 -0.07262 0.01755
|
|
266 5PY -0.03477 -0.02586 0.00772 -0.04193 0.02040
|
|
267 5PZ 0.00000 0.01772 0.03070 0.04315 -0.01322
|
|
268 6PX 0.25693 0.08946 -0.12278 0.28201 -0.37056
|
|
269 6PY -0.44502 -0.22608 0.08946 0.16282 0.13307
|
|
270 6PZ 0.00000 -0.11977 -0.20745 -0.56933 -0.08935
|
|
271 7PX 0.18966 0.29863 0.15109 0.27574 -0.11673
|
|
272 7PY -0.32851 -0.19374 0.29863 0.15920 0.09141
|
|
273 7PZ 0.00000 -0.12146 -0.21037 -0.89137 0.16331
|
|
274 8D 0 0.00000 -0.00979 -0.01696 -0.03557 -0.00466
|
|
275 8D+1 0.02727 -0.00937 -0.02153 -0.00458 0.00512
|
|
276 8D-1 -0.04724 -0.01070 -0.00937 -0.00265 -0.03054
|
|
277 8D+2 -0.06606 -0.05328 0.00049 -0.00471 0.04917
|
|
278 8D-2 0.03814 0.00049 -0.05272 -0.00815 0.02624
|
|
279 9D 0 0.00000 -0.06726 -0.11650 -0.37361 -0.01744
|
|
280 9D+1 0.10753 0.03331 0.03203 0.34945 0.07594
|
|
281 9D-1 -0.18625 -0.00643 0.03331 0.20175 0.13909
|
|
282 9D+2 -0.26988 -0.25635 0.24358 -0.03667 0.28098
|
|
283 9D-2 0.15582 0.24358 0.02491 -0.06351 -0.14633
|
|
284 10F 0 0.00000 0.02533 0.04387 -0.05779 0.02148
|
|
285 10F+1 -0.00360 0.00238 0.19203 0.08952 0.10763
|
|
286 10F-1 0.00624 0.18928 0.00238 0.05169 -0.15720
|
|
287 10F+2 -0.17782 -0.07097 0.19551 -0.06269 0.03195
|
|
288 10F-2 0.10266 0.19551 0.15478 -0.10858 -0.03564
|
|
289 10F+3 0.21773 0.02864 -0.01653 0.00000 -0.14837
|
|
290 10F-3 0.00000 0.09217 0.15964 0.01708 -0.09753
|
|
161 162 163 164 165
|
|
(EG)--V (EG)--V (EG)--V (A2G)--V (A2U)--V
|
|
Eigenvalues -- 6.14952 6.22299 6.22299 6.24516 6.27508
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01374
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.10223
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.16281
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 4.76902
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.81458
|
|
6 6PX 0.28289 0.00000 0.27889 0.00000 0.00000
|
|
7 6PY 0.00000 0.27889 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01470
|
|
9 7PX -0.68633 0.00000 -0.46250 0.00000 0.00000
|
|
10 7PY 0.00000 -0.46250 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.41025
|
|
12 8PX 4.33864 0.00000 0.47986 0.00000 0.00000
|
|
13 8PY 0.00000 0.47986 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 1.71154
|
|
15 9PX 0.77200 0.00000 -0.03251 0.00000 0.00000
|
|
16 9PY 0.00000 -0.03251 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.12915
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00770
|
|
19 10D+1 -0.16085 0.00000 -0.12771 0.00000 0.00000
|
|
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277 8D+2 0.02624 0.00924 0.00832 -0.00438 0.03643
|
|
278 8D-2 0.07946 0.00832 0.01885 0.00253 0.06310
|
|
279 9D 0 -0.03021 -0.01489 -0.02579 0.00000 0.03643
|
|
280 9D+1 0.22678 0.09987 0.10638 0.06304 0.17106
|
|
281 9D-1 0.07594 -0.00893 0.09987 -0.10919 0.09876
|
|
282 9D+2 -0.14633 0.00330 -0.01575 -0.18361 -0.03280
|
|
283 9D-2 0.11201 -0.01575 -0.01489 0.10601 -0.05681
|
|
284 10F 0 0.03721 0.15025 0.26024 0.00000 -0.01923
|
|
285 10F+1 -0.03292 0.02482 0.08682 0.14795 -0.04308
|
|
286 10F-1 0.10763 0.05816 0.02482 -0.25626 -0.02487
|
|
287 10F+2 -0.03564 0.12769 0.12293 0.17043 -0.00652
|
|
288 10F-2 -0.00921 0.12293 0.26963 -0.09840 -0.01129
|
|
289 10F+3 0.08566 -0.09827 0.05674 0.20515 0.00000
|
|
290 10F-3 -0.16892 0.09509 0.16470 0.00000 -0.02431
|
|
166 167 168 169 170
|
|
(A1U)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 6.27874 6.29276 6.29276 6.40405 6.40405
|
|
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 0.00000 0.43265 0.03314 0.00000
|
|
7 6PY 0.00000 0.43265 0.00000 0.00000 0.03314
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.75421 -0.23055 0.00000
|
|
10 7PY 0.00000 -0.75421 0.00000 0.00000 -0.23055
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 2.67821 3.21328 0.00000
|
|
13 8PY 0.00000 2.67821 0.00000 0.00000 3.21328
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.80506 0.37885 0.00000
|
|
16 9PY 0.00000 0.80506 0.00000 0.00000 0.37885
|
|
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 -0.21311 -0.12248 0.00000
|
|
20 10D-1 0.00000 -0.21311 0.00000 0.00000 -0.12248
|
|
21 10D+2 0.00000 0.12897 0.00000 0.00000 -0.02080
|
|
22 10D-2 0.00000 0.00000 0.12897 -0.02080 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.29154 0.48119 0.00000
|
|
25 11D-1 0.00000 -0.29154 0.00000 0.00000 0.48119
|
|
26 11D+2 0.00000 0.27563 0.00000 0.00000 0.02426
|
|
27 11D-2 0.00000 0.00000 0.27563 0.02426 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.32179 -0.15700 0.00000
|
|
30 12D-1 0.00000 0.32179 0.00000 0.00000 -0.15700
|
|
31 12D+2 0.00000 -1.21380 0.00000 0.00000 -0.45168
|
|
32 12D-2 0.00000 0.00000 -1.21380 -0.45168 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.11013 -0.21887 0.00000
|
|
35 13F-1 0.00000 0.11013 0.00000 0.00000 -0.21887
|
|
36 13F+2 0.00000 -0.26026 0.00000 0.00000 0.10321
|
|
37 13F-2 0.00000 0.00000 -0.26026 0.10321 0.00000
|
|
38 13F+3 -0.09810 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 -0.72881 0.66479 0.00000
|
|
42 14F-1 0.00000 -0.72881 0.00000 0.00000 0.66479
|
|
43 14F+2 0.00000 1.08826 0.00000 0.00000 -0.28066
|
|
44 14F-2 0.00000 0.00000 1.08826 -0.28066 0.00000
|
|
45 14F+3 0.17496 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 0.02535 -0.26895 0.00000
|
|
49 15G-1 0.00000 0.02535 0.00000 0.00000 -0.26895
|
|
50 15G+2 0.00000 0.22009 0.00000 0.00000 0.00435
|
|
51 15G-2 0.00000 0.00000 0.22009 0.00435 0.00000
|
|
52 15G+3 -0.05447 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 0.33104 0.00000 0.00000 0.36905
|
|
55 15G-4 0.00000 0.00000 -0.33104 -0.36905 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 0.00000 0.43265 -0.03314 0.00000
|
|
62 6PY 0.00000 0.43265 0.00000 0.00000 -0.03314
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 -0.75421 0.23055 0.00000
|
|
65 7PY 0.00000 -0.75421 0.00000 0.00000 0.23055
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 2.67821 -3.21328 0.00000
|
|
68 8PY 0.00000 2.67821 0.00000 0.00000 -3.21328
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 0.80506 -0.37885 0.00000
|
|
71 9PY 0.00000 0.80506 0.00000 0.00000 -0.37885
|
|
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 0.00000 0.21311 -0.12248 0.00000
|
|
75 10D-1 0.00000 0.21311 0.00000 0.00000 -0.12248
|
|
76 10D+2 0.00000 -0.12897 0.00000 0.00000 -0.02080
|
|
77 10D-2 0.00000 0.00000 -0.12897 -0.02080 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 0.29154 0.48119 0.00000
|
|
80 11D-1 0.00000 0.29154 0.00000 0.00000 0.48119
|
|
81 11D+2 0.00000 -0.27563 0.00000 0.00000 0.02426
|
|
82 11D-2 0.00000 0.00000 -0.27563 0.02426 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 -0.32179 -0.15700 0.00000
|
|
85 12D-1 0.00000 -0.32179 0.00000 0.00000 -0.15700
|
|
86 12D+2 0.00000 1.21380 0.00000 0.00000 -0.45168
|
|
87 12D-2 0.00000 0.00000 1.21380 -0.45168 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.11013 0.21887 0.00000
|
|
90 13F-1 0.00000 0.11013 0.00000 0.00000 0.21887
|
|
91 13F+2 0.00000 -0.26026 0.00000 0.00000 -0.10321
|
|
92 13F-2 0.00000 0.00000 -0.26026 -0.10321 0.00000
|
|
93 13F+3 -0.09810 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 -0.72881 -0.66479 0.00000
|
|
97 14F-1 0.00000 -0.72881 0.00000 0.00000 -0.66479
|
|
98 14F+2 0.00000 1.08826 0.00000 0.00000 0.28066
|
|
99 14F-2 0.00000 0.00000 1.08826 0.28066 0.00000
|
|
100 14F+3 0.17496 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 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.02535 -0.26895 0.00000
|
|
104 15G-1 0.00000 -0.02535 0.00000 0.00000 -0.26895
|
|
105 15G+2 0.00000 -0.22009 0.00000 0.00000 0.00435
|
|
106 15G-2 0.00000 0.00000 -0.22009 0.00435 0.00000
|
|
107 15G+3 0.05447 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 -0.33104 0.00000 0.00000 0.36905
|
|
110 15G-4 0.00000 0.00000 0.33104 -0.36905 0.00000
|
|
111 3 H 1S 0.00000 0.15005 0.00000 0.00000 0.01048
|
|
112 2S 0.00000 -0.03977 0.00000 0.00000 -0.64426
|
|
113 3S 0.00000 -2.09256 0.00000 0.00000 -1.73276
|
|
114 4S 0.00000 -0.52762 0.00000 0.00000 -0.04471
|
|
115 5PX 0.05564 0.00000 -0.02253 0.04101 0.00000
|
|
116 5PY 0.00000 0.06686 0.00000 0.00000 0.02197
|
|
117 5PZ 0.00000 0.06769 0.00000 0.00000 -0.14079
|
|
118 6PX -0.00956 0.00000 -0.37210 -0.30005 0.00000
|
|
119 6PY 0.00000 -0.43694 0.00000 0.00000 0.38586
|
|
120 6PZ 0.00000 0.41701 0.00000 0.00000 0.07464
|
|
121 7PX 0.06402 0.00000 -0.21813 -0.12594 0.00000
|
|
122 7PY 0.00000 0.33413 0.00000 0.00000 0.49622
|
|
123 7PZ 0.00000 0.70585 0.00000 0.00000 0.08318
|
|
124 8D 0 0.00000 0.03537 0.00000 0.00000 0.10313
|
|
125 8D+1 0.00624 0.00000 0.00430 -0.02614 0.00000
|
|
126 8D-1 0.00000 -0.08281 0.00000 0.00000 -0.01322
|
|
127 8D+2 0.00000 0.04786 0.00000 0.00000 0.05380
|
|
128 8D-2 -0.03424 0.00000 0.04214 -0.04153 0.00000
|
|
129 9D 0 0.00000 -0.35421 0.00000 0.00000 0.05047
|
|
130 9D+1 -0.02892 0.00000 0.01103 0.09502 0.00000
|
|
131 9D-1 0.00000 -0.19114 0.00000 0.00000 0.14545
|
|
132 9D+2 0.00000 -0.31800 0.00000 0.00000 0.06587
|
|
133 9D-2 -0.01316 0.00000 0.37095 0.28589 0.00000
|
|
134 10F 0 0.00000 0.08446 0.00000 0.00000 -0.09151
|
|
135 10F+1 0.28045 0.00000 0.08564 -0.35066 0.00000
|
|
136 10F-1 0.00000 0.09501 0.00000 0.00000 -0.21162
|
|
137 10F+2 0.00000 -0.31417 0.00000 0.00000 -0.03313
|
|
138 10F-2 -0.19910 0.00000 -0.20269 0.16102 0.00000
|
|
139 10F+3 -0.21002 0.00000 0.13698 0.17309 0.00000
|
|
140 10F-3 0.00000 0.12024 0.00000 0.00000 0.04822
|
|
141 4 H 1S 0.00000 -0.07503 -0.12995 -0.00908 -0.00524
|
|
142 2S 0.00000 0.01989 0.03444 0.55795 0.32213
|
|
143 3S 0.00000 1.04628 1.81221 1.50062 0.86638
|
|
144 4S 0.00000 0.26381 0.45693 0.03872 0.02236
|
|
145 5PX -0.02782 0.03871 0.04451 0.02673 -0.00825
|
|
146 5PY 0.04818 -0.00019 0.03871 -0.00825 0.03625
|
|
147 5PZ 0.00000 -0.03385 -0.05862 0.12193 0.07039
|
|
148 6PX 0.00478 -0.02807 -0.42073 0.21438 0.29701
|
|
149 6PY -0.00828 -0.38831 -0.02807 0.29701 -0.12857
|
|
150 6PZ 0.00000 -0.20850 -0.36114 -0.06464 -0.03732
|
|
151 7PX -0.03201 0.23914 0.19606 0.34068 0.26940
|
|
152 7PY 0.05544 -0.08007 0.23914 0.26940 0.02960
|
|
153 7PZ 0.00000 -0.35293 -0.61128 -0.07204 -0.04159
|
|
154 8D 0 0.00000 -0.01768 -0.03063 -0.08931 -0.05157
|
|
155 8D+1 -0.00312 -0.03772 -0.06103 -0.01645 0.00559
|
|
156 8D-1 0.00540 -0.01747 -0.03772 0.00559 -0.02291
|
|
157 8D+2 -0.02965 0.04357 0.00248 0.04128 -0.01770
|
|
158 8D-2 0.01712 0.00248 0.04643 0.02996 0.04128
|
|
159 9D 0 0.00000 0.17711 0.30676 -0.04371 -0.02523
|
|
160 9D+1 0.01446 -0.08754 -0.14060 0.13284 0.02184
|
|
161 9D-1 -0.02505 -0.03951 -0.08754 0.02184 0.10763
|
|
162 9D+2 -0.01139 0.19872 -0.29833 -0.09527 0.23089
|
|
163 9D-2 0.00658 -0.29833 -0.14576 0.12088 -0.09527
|
|
164 10F 0 0.00000 -0.04223 -0.07315 0.07925 0.04576
|
|
165 10F+1 -0.14022 0.00406 0.09267 -0.24638 0.06021
|
|
166 10F-1 0.24288 0.08798 0.00406 0.06021 -0.31590
|
|
167 10F+2 -0.17242 -0.23056 -0.04828 -0.08407 0.11249
|
|
168 10F-2 0.09955 -0.04828 -0.28630 0.01541 -0.08407
|
|
169 10F+3 -0.21002 0.11863 -0.06849 -0.08654 0.14990
|
|
170 10F-3 0.00000 -0.06012 -0.10413 -0.04176 -0.02411
|
|
171 5 H 1S 0.00000 -0.07503 0.12995 0.00908 -0.00524
|
|
172 2S 0.00000 0.01989 -0.03444 -0.55795 0.32213
|
|
173 3S 0.00000 1.04628 -1.81221 -1.50062 0.86638
|
|
174 4S 0.00000 0.26381 -0.45693 -0.03872 0.02236
|
|
175 5PX -0.02782 -0.03871 0.04451 0.02673 0.00825
|
|
176 5PY -0.04818 -0.00019 -0.03871 0.00825 0.03625
|
|
177 5PZ 0.00000 -0.03385 0.05862 -0.12193 0.07039
|
|
178 6PX 0.00478 0.02807 -0.42073 0.21438 -0.29701
|
|
179 6PY 0.00828 -0.38831 0.02807 -0.29701 -0.12857
|
|
180 6PZ 0.00000 -0.20850 0.36114 0.06464 -0.03732
|
|
181 7PX -0.03201 -0.23914 0.19606 0.34068 -0.26940
|
|
182 7PY -0.05544 -0.08007 -0.23914 -0.26940 0.02960
|
|
183 7PZ 0.00000 -0.35293 0.61128 0.07204 -0.04159
|
|
184 8D 0 0.00000 -0.01768 0.03063 0.08931 -0.05157
|
|
185 8D+1 -0.00312 0.03772 -0.06103 -0.01645 -0.00559
|
|
186 8D-1 -0.00540 -0.01747 0.03772 -0.00559 -0.02291
|
|
187 8D+2 0.02965 0.04357 -0.00248 -0.04128 -0.01770
|
|
188 8D-2 0.01712 -0.00248 0.04643 0.02996 -0.04128
|
|
189 9D 0 0.00000 0.17711 -0.30676 0.04371 -0.02523
|
|
190 9D+1 0.01446 0.08754 -0.14060 0.13284 -0.02184
|
|
191 9D-1 0.02505 -0.03951 0.08754 -0.02184 0.10763
|
|
192 9D+2 0.01139 0.19872 0.29833 0.09527 0.23089
|
|
193 9D-2 0.00658 0.29833 -0.14576 0.12088 0.09527
|
|
194 10F 0 0.00000 -0.04223 0.07315 -0.07925 0.04576
|
|
195 10F+1 -0.14022 -0.00406 0.09267 -0.24638 -0.06021
|
|
196 10F-1 -0.24288 0.08798 -0.00406 -0.06021 -0.31590
|
|
197 10F+2 0.17242 -0.23056 0.04828 0.08407 0.11249
|
|
198 10F-2 0.09955 0.04828 -0.28630 0.01541 0.08407
|
|
199 10F+3 -0.21002 -0.11863 -0.06849 -0.08654 -0.14990
|
|
200 10F-3 0.00000 -0.06012 0.10413 0.04176 -0.02411
|
|
201 6 H 1S 0.00000 -0.15005 0.00000 0.00000 0.01048
|
|
202 2S 0.00000 0.03977 0.00000 0.00000 -0.64426
|
|
203 3S 0.00000 2.09256 0.00000 0.00000 -1.73276
|
|
204 4S 0.00000 0.52762 0.00000 0.00000 -0.04471
|
|
205 5PX 0.05564 0.00000 -0.02253 -0.04101 0.00000
|
|
206 5PY 0.00000 0.06686 0.00000 0.00000 -0.02197
|
|
207 5PZ 0.00000 0.06769 0.00000 0.00000 0.14079
|
|
208 6PX -0.00956 0.00000 -0.37210 0.30005 0.00000
|
|
209 6PY 0.00000 -0.43694 0.00000 0.00000 -0.38586
|
|
210 6PZ 0.00000 0.41701 0.00000 0.00000 -0.07464
|
|
211 7PX 0.06402 0.00000 -0.21813 0.12594 0.00000
|
|
212 7PY 0.00000 0.33413 0.00000 0.00000 -0.49622
|
|
213 7PZ 0.00000 0.70585 0.00000 0.00000 -0.08318
|
|
214 8D 0 0.00000 -0.03537 0.00000 0.00000 0.10313
|
|
215 8D+1 -0.00624 0.00000 -0.00430 -0.02614 0.00000
|
|
216 8D-1 0.00000 0.08281 0.00000 0.00000 -0.01322
|
|
217 8D+2 0.00000 -0.04786 0.00000 0.00000 0.05380
|
|
218 8D-2 0.03424 0.00000 -0.04214 -0.04153 0.00000
|
|
219 9D 0 0.00000 0.35421 0.00000 0.00000 0.05047
|
|
220 9D+1 0.02892 0.00000 -0.01103 0.09502 0.00000
|
|
221 9D-1 0.00000 0.19114 0.00000 0.00000 0.14545
|
|
222 9D+2 0.00000 0.31800 0.00000 0.00000 0.06587
|
|
223 9D-2 0.01316 0.00000 -0.37095 0.28589 0.00000
|
|
224 10F 0 0.00000 0.08446 0.00000 0.00000 0.09151
|
|
225 10F+1 0.28045 0.00000 0.08564 0.35066 0.00000
|
|
226 10F-1 0.00000 0.09501 0.00000 0.00000 0.21162
|
|
227 10F+2 0.00000 -0.31417 0.00000 0.00000 0.03313
|
|
228 10F-2 -0.19910 0.00000 -0.20269 -0.16102 0.00000
|
|
229 10F+3 -0.21002 0.00000 0.13698 -0.17309 0.00000
|
|
230 10F-3 0.00000 0.12024 0.00000 0.00000 -0.04822
|
|
231 7 H 1S 0.00000 0.07503 -0.12995 0.00908 -0.00524
|
|
232 2S 0.00000 -0.01989 0.03444 -0.55795 0.32213
|
|
233 3S 0.00000 -1.04628 1.81221 -1.50062 0.86638
|
|
234 4S 0.00000 -0.26381 0.45693 -0.03872 0.02236
|
|
235 5PX -0.02782 -0.03871 0.04451 -0.02673 -0.00825
|
|
236 5PY -0.04818 -0.00019 -0.03871 -0.00825 -0.03625
|
|
237 5PZ 0.00000 -0.03385 0.05862 0.12193 -0.07039
|
|
238 6PX 0.00478 0.02807 -0.42073 -0.21438 0.29701
|
|
239 6PY 0.00828 -0.38831 0.02807 0.29701 0.12857
|
|
240 6PZ 0.00000 -0.20850 0.36114 -0.06464 0.03732
|
|
241 7PX -0.03201 -0.23914 0.19606 -0.34068 0.26940
|
|
242 7PY -0.05544 -0.08007 -0.23914 0.26940 -0.02960
|
|
243 7PZ 0.00000 -0.35293 0.61128 -0.07204 0.04159
|
|
244 8D 0 0.00000 0.01768 -0.03063 0.08931 -0.05157
|
|
245 8D+1 0.00312 -0.03772 0.06103 -0.01645 -0.00559
|
|
246 8D-1 0.00540 0.01747 -0.03772 -0.00559 -0.02291
|
|
247 8D+2 -0.02965 -0.04357 0.00248 -0.04128 -0.01770
|
|
248 8D-2 -0.01712 0.00248 -0.04643 0.02996 -0.04128
|
|
249 9D 0 0.00000 -0.17711 0.30676 0.04371 -0.02523
|
|
250 9D+1 -0.01446 -0.08754 0.14060 0.13284 -0.02184
|
|
251 9D-1 -0.02505 0.03951 -0.08754 -0.02184 0.10763
|
|
252 9D+2 -0.01139 -0.19872 -0.29833 0.09527 0.23089
|
|
253 9D-2 -0.00658 -0.29833 0.14576 0.12088 0.09527
|
|
254 10F 0 0.00000 -0.04223 0.07315 0.07925 -0.04576
|
|
255 10F+1 -0.14022 -0.00406 0.09267 0.24638 0.06021
|
|
256 10F-1 -0.24288 0.08798 -0.00406 0.06021 0.31590
|
|
257 10F+2 0.17242 -0.23056 0.04828 -0.08407 -0.11249
|
|
258 10F-2 0.09955 0.04828 -0.28630 -0.01541 -0.08407
|
|
259 10F+3 -0.21002 -0.11863 -0.06849 0.08654 0.14990
|
|
260 10F-3 0.00000 -0.06012 0.10413 -0.04176 0.02411
|
|
261 8 H 1S 0.00000 0.07503 0.12995 -0.00908 -0.00524
|
|
262 2S 0.00000 -0.01989 -0.03444 0.55795 0.32213
|
|
263 3S 0.00000 -1.04628 -1.81221 1.50062 0.86638
|
|
264 4S 0.00000 -0.26381 -0.45693 0.03872 0.02236
|
|
265 5PX -0.02782 0.03871 0.04451 -0.02673 0.00825
|
|
266 5PY 0.04818 -0.00019 0.03871 0.00825 -0.03625
|
|
267 5PZ 0.00000 -0.03385 -0.05862 -0.12193 -0.07039
|
|
268 6PX 0.00478 -0.02807 -0.42073 -0.21438 -0.29701
|
|
269 6PY -0.00828 -0.38831 -0.02807 -0.29701 0.12857
|
|
270 6PZ 0.00000 -0.20850 -0.36114 0.06464 0.03732
|
|
271 7PX -0.03201 0.23914 0.19606 -0.34068 -0.26940
|
|
272 7PY 0.05544 -0.08007 0.23914 -0.26940 -0.02960
|
|
273 7PZ 0.00000 -0.35293 -0.61128 0.07204 0.04159
|
|
274 8D 0 0.00000 0.01768 0.03063 -0.08931 -0.05157
|
|
275 8D+1 0.00312 0.03772 0.06103 -0.01645 0.00559
|
|
276 8D-1 -0.00540 0.01747 0.03772 0.00559 -0.02291
|
|
277 8D+2 0.02965 -0.04357 -0.00248 0.04128 -0.01770
|
|
278 8D-2 -0.01712 -0.00248 -0.04643 0.02996 0.04128
|
|
279 9D 0 0.00000 -0.17711 -0.30676 -0.04371 -0.02523
|
|
280 9D+1 -0.01446 0.08754 0.14060 0.13284 0.02184
|
|
281 9D-1 0.02505 0.03951 0.08754 0.02184 0.10763
|
|
282 9D+2 0.01139 -0.19872 0.29833 -0.09527 0.23089
|
|
283 9D-2 -0.00658 0.29833 0.14576 0.12088 -0.09527
|
|
284 10F 0 0.00000 -0.04223 -0.07315 -0.07925 -0.04576
|
|
285 10F+1 -0.14022 0.00406 0.09267 0.24638 -0.06021
|
|
286 10F-1 0.24288 0.08798 0.00406 -0.06021 0.31590
|
|
287 10F+2 -0.17242 -0.23056 -0.04828 0.08407 -0.11249
|
|
288 10F-2 0.09955 -0.04828 -0.28630 -0.01541 0.08407
|
|
289 10F+3 -0.21002 0.11863 -0.06849 0.08654 -0.14990
|
|
290 10F-3 0.00000 -0.06012 -0.10413 0.04176 0.02411
|
|
171 172 173 174 175
|
|
(EU)--V (EU)--V (A2U)--V (A1U)--V (EU)--V
|
|
Eigenvalues -- 6.42099 6.42099 6.45478 6.47442 6.49585
|
|
1 1 C 1S 0.00000 0.00000 -0.00237 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.05863 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -2.30521 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 8.73536 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 4.17656 0.00000 0.00000
|
|
6 6PX 0.25110 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.25110 0.00000 0.00000 0.06912
|
|
8 6PZ 0.00000 0.00000 0.05287 0.00000 0.00000
|
|
9 7PX -1.22685 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -1.22685 0.00000 0.00000 -0.43475
|
|
11 7PZ 0.00000 0.00000 -0.14989 0.00000 0.00000
|
|
12 8PX 0.10918 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.10918 0.00000 0.00000 3.51279
|
|
14 8PZ 0.00000 0.00000 -3.59163 0.00000 0.00000
|
|
15 9PX 0.23582 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.23582 0.00000 0.00000 0.26127
|
|
17 9PZ 0.00000 0.00000 -0.98257 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.34489 0.00000 0.00000
|
|
19 10D+1 0.35312 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.35312 0.00000 0.00000 -0.02742
|
|
21 10D+2 0.00000 -0.28166 0.00000 0.00000 0.24491
|
|
22 10D-2 -0.28166 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 1.38309 0.00000 0.00000
|
|
24 11D+1 -1.10431 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -1.10431 0.00000 0.00000 0.22971
|
|
26 11D+2 0.00000 1.24164 0.00000 0.00000 -0.60521
|
|
27 11D-2 1.24164 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 1.48242 0.00000 0.00000
|
|
29 12D+1 0.27202 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.27202 0.00000 0.00000 0.83104
|
|
31 12D+2 0.00000 -0.38896 0.00000 0.00000 -0.52745
|
|
32 12D-2 -0.38896 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.45945 0.00000 0.00000
|
|
34 13F+1 -0.06290 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.06290 0.00000 0.00000 0.09093
|
|
36 13F+2 0.00000 0.23614 0.00000 0.00000 0.40508
|
|
37 13F-2 0.23614 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.19737 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.25882 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -1.80461 0.00000 0.00000
|
|
41 14F+1 -0.25948 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.25948 0.00000 0.00000 -0.57681
|
|
43 14F+2 0.00000 0.67200 0.00000 0.00000 -0.48024
|
|
44 14F-2 0.67200 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 1.33682 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.05598 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.44825 0.00000 0.00000
|
|
48 15G+1 0.19876 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.19876 0.00000 0.00000 -0.36750
|
|
50 15G+2 0.00000 0.11842 0.00000 0.00000 0.08667
|
|
51 15G-2 0.11842 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.80356 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.29709 0.00000 0.00000
|
|
54 15G+4 0.00000 0.04771 0.00000 0.00000 0.46082
|
|
55 15G-4 -0.04771 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00237 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.05863 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 2.30521 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 -8.73536 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 -4.17656 0.00000 0.00000
|
|
61 6PX 0.25110 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.25110 0.00000 0.00000 0.06912
|
|
63 6PZ 0.00000 0.00000 0.05287 0.00000 0.00000
|
|
64 7PX -1.22685 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 -1.22685 0.00000 0.00000 -0.43475
|
|
66 7PZ 0.00000 0.00000 -0.14989 0.00000 0.00000
|
|
67 8PX 0.10918 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.10918 0.00000 0.00000 3.51279
|
|
69 8PZ 0.00000 0.00000 -3.59163 0.00000 0.00000
|
|
70 9PX 0.23582 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.23582 0.00000 0.00000 0.26127
|
|
72 9PZ 0.00000 0.00000 -0.98257 0.00000 0.00000
|
|
73 10D 0 0.00000 0.00000 0.34489 0.00000 0.00000
|
|
74 10D+1 -0.35312 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 -0.35312 0.00000 0.00000 0.02742
|
|
76 10D+2 0.00000 0.28166 0.00000 0.00000 -0.24491
|
|
77 10D-2 0.28166 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 -1.38309 0.00000 0.00000
|
|
79 11D+1 1.10431 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 1.10431 0.00000 0.00000 -0.22971
|
|
81 11D+2 0.00000 -1.24164 0.00000 0.00000 0.60521
|
|
82 11D-2 -1.24164 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 -1.48242 0.00000 0.00000
|
|
84 12D+1 -0.27202 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 -0.27202 0.00000 0.00000 -0.83104
|
|
86 12D+2 0.00000 0.38896 0.00000 0.00000 0.52745
|
|
87 12D-2 0.38896 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.45945 0.00000 0.00000
|
|
89 13F+1 -0.06290 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 -0.06290 0.00000 0.00000 0.09093
|
|
91 13F+2 0.00000 0.23614 0.00000 0.00000 0.40508
|
|
92 13F-2 0.23614 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.19737 0.00000
|
|
94 13F-3 0.00000 0.00000 -0.25882 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 -1.80461 0.00000 0.00000
|
|
96 14F+1 -0.25948 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 -0.25948 0.00000 0.00000 -0.57681
|
|
98 14F+2 0.00000 0.67200 0.00000 0.00000 -0.48024
|
|
99 14F-2 0.67200 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 1.33682 0.00000
|
|
101 14F-3 0.00000 0.00000 -0.05598 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 -0.44825 0.00000 0.00000
|
|
103 15G+1 -0.19876 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 -0.19876 0.00000 0.00000 0.36750
|
|
105 15G+2 0.00000 -0.11842 0.00000 0.00000 -0.08667
|
|
106 15G-2 -0.11842 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 -0.80356 0.00000
|
|
108 15G-3 0.00000 0.00000 0.29709 0.00000 0.00000
|
|
109 15G+4 0.00000 -0.04771 0.00000 0.00000 -0.46082
|
|
110 15G-4 0.04771 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.20793 -0.00457 0.00000 0.14246
|
|
112 2S 0.00000 0.55700 -0.56679 0.00000 -1.19154
|
|
113 3S 0.00000 0.51723 -0.92393 0.00000 -2.07044
|
|
114 4S 0.00000 -0.23565 -0.07418 0.00000 -0.11863
|
|
115 5PX -0.03323 0.00000 0.00000 -0.08141 0.00000
|
|
116 5PY 0.00000 0.12418 0.03363 0.00000 0.06689
|
|
117 5PZ 0.00000 0.04487 -0.07508 0.00000 0.00801
|
|
118 6PX -0.25286 0.00000 0.00000 0.77700 0.00000
|
|
119 6PY 0.00000 -1.03819 0.27256 0.00000 0.19175
|
|
120 6PZ 0.00000 -0.01562 0.12417 0.00000 0.37865
|
|
121 7PX -0.18340 0.00000 0.00000 0.38813 0.00000
|
|
122 7PY 0.00000 -0.34224 0.37783 0.00000 0.53034
|
|
123 7PZ 0.00000 -0.01518 -0.12406 0.00000 0.21759
|
|
124 8D 0 0.00000 0.00696 0.06162 0.00000 0.06347
|
|
125 8D+1 0.00579 0.00000 0.00000 -0.02432 0.00000
|
|
126 8D-1 0.00000 0.09531 0.02155 0.00000 -0.04478
|
|
127 8D+2 0.00000 -0.07988 0.00925 0.00000 0.12479
|
|
128 8D-2 -0.02954 0.00000 0.00000 0.11817 0.00000
|
|
129 9D 0 0.00000 -0.31156 0.16392 0.00000 -0.14011
|
|
130 9D+1 0.04515 0.00000 0.00000 -0.25879 0.00000
|
|
131 9D-1 0.00000 0.03921 -0.01274 0.00000 -0.11817
|
|
132 9D+2 0.00000 -0.41975 -0.03713 0.00000 -0.22438
|
|
133 9D-2 0.30631 0.00000 0.00000 -0.58328 0.00000
|
|
134 10F 0 0.00000 0.27088 -0.03594 0.00000 0.09075
|
|
135 10F+1 -0.09250 0.00000 0.00000 0.11447 0.00000
|
|
136 10F-1 0.00000 0.06338 -0.15976 0.00000 -0.05263
|
|
137 10F+2 0.00000 0.16898 0.06431 0.00000 -0.08299
|
|
138 10F-2 -0.12518 0.00000 0.00000 -0.01086 0.00000
|
|
139 10F+3 -0.00691 0.00000 0.00000 0.00727 0.00000
|
|
140 10F-3 0.00000 0.34559 0.03605 0.00000 -0.01940
|
|
141 4 H 1S -0.18007 -0.10397 -0.00457 0.00000 -0.07123
|
|
142 2S -0.48237 -0.27850 -0.56679 0.00000 0.59577
|
|
143 3S -0.44794 -0.25862 -0.92393 0.00000 1.03522
|
|
144 4S 0.20408 0.11782 -0.07418 0.00000 0.05931
|
|
145 5PX 0.08483 0.06816 -0.02912 0.04071 -0.01735
|
|
146 5PY 0.06816 0.00612 -0.01681 -0.07050 0.09693
|
|
147 5PZ -0.03886 -0.02244 -0.07508 0.00000 -0.00400
|
|
148 6PX -0.84186 -0.34006 -0.23605 -0.38850 0.20080
|
|
149 6PY -0.34006 -0.44919 -0.13628 0.67290 -0.15605
|
|
150 6PZ 0.01353 0.00781 0.12417 0.00000 -0.18933
|
|
151 7PX -0.30253 -0.06878 -0.32721 -0.19406 0.34129
|
|
152 7PY -0.06878 -0.22311 -0.18891 0.33613 -0.06080
|
|
153 7PZ 0.01314 0.00759 -0.12406 0.00000 -0.10879
|
|
154 8D 0 -0.00603 -0.00348 0.06162 0.00000 -0.03174
|
|
155 8D+1 0.07293 0.03876 -0.01866 0.01216 0.00231
|
|
156 8D-1 0.03876 0.02817 -0.01078 -0.02107 -0.04878
|
|
157 8D+2 -0.02179 -0.04213 -0.00463 0.10234 -0.02140
|
|
158 8D-2 -0.06729 -0.02179 -0.00801 -0.05909 0.08440
|
|
159 9D 0 0.26982 0.15578 0.16392 0.00000 0.07006
|
|
160 9D+1 0.04069 -0.00257 0.01103 0.12940 -0.12655
|
|
161 9D-1 -0.00257 0.04367 0.00637 -0.22412 0.10102
|
|
162 9D+2 -0.31440 0.12480 0.01856 -0.50513 0.09468
|
|
163 9D-2 -0.23824 -0.31440 0.03215 0.29164 -0.18420
|
|
164 10F 0 -0.23459 -0.13544 -0.03594 0.00000 -0.04537
|
|
165 10F+1 0.02441 0.06749 0.13836 -0.05724 -0.10963
|
|
166 10F-1 0.06749 -0.05353 0.07988 0.09914 0.13726
|
|
167 10F+2 0.12738 -0.05164 -0.03215 -0.00940 -0.05376
|
|
168 10F-2 0.09544 0.12738 -0.05569 0.00543 -0.01688
|
|
169 10F+3 0.00345 -0.00598 0.00000 0.00727 -0.15045
|
|
170 10F-3 -0.29929 -0.17280 0.03605 0.00000 0.00970
|
|
171 5 H 1S 0.18007 -0.10397 -0.00457 0.00000 -0.07123
|
|
172 2S 0.48237 -0.27850 -0.56679 0.00000 0.59577
|
|
173 3S 0.44794 -0.25862 -0.92393 0.00000 1.03522
|
|
174 4S -0.20408 0.11782 -0.07418 0.00000 0.05931
|
|
175 5PX 0.08483 -0.06816 0.02912 0.04071 0.01735
|
|
176 5PY -0.06816 0.00612 -0.01681 0.07050 0.09693
|
|
177 5PZ 0.03886 -0.02244 -0.07508 0.00000 -0.00400
|
|
178 6PX -0.84186 0.34006 0.23605 -0.38850 -0.20080
|
|
179 6PY 0.34006 -0.44919 -0.13628 -0.67290 -0.15605
|
|
180 6PZ -0.01353 0.00781 0.12417 0.00000 -0.18933
|
|
181 7PX -0.30253 0.06878 0.32721 -0.19406 -0.34129
|
|
182 7PY 0.06878 -0.22311 -0.18891 -0.33613 -0.06080
|
|
183 7PZ -0.01314 0.00759 -0.12406 0.00000 -0.10879
|
|
184 8D 0 0.00603 -0.00348 0.06162 0.00000 -0.03174
|
|
185 8D+1 0.07293 -0.03876 0.01866 0.01216 -0.00231
|
|
186 8D-1 -0.03876 0.02817 -0.01078 0.02107 -0.04878
|
|
187 8D+2 0.02179 -0.04213 -0.00463 -0.10234 -0.02140
|
|
188 8D-2 -0.06729 0.02179 0.00801 -0.05909 -0.08440
|
|
189 9D 0 -0.26982 0.15578 0.16392 0.00000 0.07006
|
|
190 9D+1 0.04069 0.00257 -0.01103 0.12940 0.12655
|
|
191 9D-1 0.00257 0.04367 0.00637 0.22412 0.10102
|
|
192 9D+2 0.31440 0.12480 0.01856 0.50513 0.09468
|
|
193 9D-2 -0.23824 0.31440 -0.03215 0.29164 0.18420
|
|
194 10F 0 0.23459 -0.13544 -0.03594 0.00000 -0.04537
|
|
195 10F+1 0.02441 -0.06749 -0.13836 -0.05724 0.10963
|
|
196 10F-1 -0.06749 -0.05353 0.07988 -0.09914 0.13726
|
|
197 10F+2 -0.12738 -0.05164 -0.03215 0.00940 -0.05376
|
|
198 10F-2 0.09544 -0.12738 0.05569 0.00543 0.01688
|
|
199 10F+3 0.00345 0.00598 0.00000 0.00727 0.15045
|
|
200 10F-3 0.29929 -0.17280 0.03605 0.00000 0.00970
|
|
201 6 H 1S 0.00000 -0.20793 0.00457 0.00000 -0.14246
|
|
202 2S 0.00000 -0.55700 0.56679 0.00000 1.19154
|
|
203 3S 0.00000 -0.51723 0.92393 0.00000 2.07044
|
|
204 4S 0.00000 0.23565 0.07418 0.00000 0.11863
|
|
205 5PX -0.03323 0.00000 0.00000 -0.08141 0.00000
|
|
206 5PY 0.00000 0.12418 0.03363 0.00000 0.06689
|
|
207 5PZ 0.00000 0.04487 -0.07508 0.00000 0.00801
|
|
208 6PX -0.25286 0.00000 0.00000 0.77700 0.00000
|
|
209 6PY 0.00000 -1.03819 0.27256 0.00000 0.19175
|
|
210 6PZ 0.00000 -0.01562 0.12417 0.00000 0.37865
|
|
211 7PX -0.18340 0.00000 0.00000 0.38813 0.00000
|
|
212 7PY 0.00000 -0.34224 0.37783 0.00000 0.53034
|
|
213 7PZ 0.00000 -0.01518 -0.12406 0.00000 0.21759
|
|
214 8D 0 0.00000 -0.00696 -0.06162 0.00000 -0.06347
|
|
215 8D+1 -0.00579 0.00000 0.00000 0.02432 0.00000
|
|
216 8D-1 0.00000 -0.09531 -0.02155 0.00000 0.04478
|
|
217 8D+2 0.00000 0.07988 -0.00925 0.00000 -0.12479
|
|
218 8D-2 0.02954 0.00000 0.00000 -0.11817 0.00000
|
|
219 9D 0 0.00000 0.31156 -0.16392 0.00000 0.14011
|
|
220 9D+1 -0.04515 0.00000 0.00000 0.25879 0.00000
|
|
221 9D-1 0.00000 -0.03921 0.01274 0.00000 0.11817
|
|
222 9D+2 0.00000 0.41975 0.03713 0.00000 0.22438
|
|
223 9D-2 -0.30631 0.00000 0.00000 0.58328 0.00000
|
|
224 10F 0 0.00000 0.27088 -0.03594 0.00000 0.09075
|
|
225 10F+1 -0.09250 0.00000 0.00000 0.11447 0.00000
|
|
226 10F-1 0.00000 0.06338 -0.15976 0.00000 -0.05263
|
|
227 10F+2 0.00000 0.16898 0.06431 0.00000 -0.08299
|
|
228 10F-2 -0.12518 0.00000 0.00000 -0.01086 0.00000
|
|
229 10F+3 -0.00691 0.00000 0.00000 0.00727 0.00000
|
|
230 10F-3 0.00000 0.34559 0.03605 0.00000 -0.01940
|
|
231 7 H 1S -0.18007 0.10397 0.00457 0.00000 0.07123
|
|
232 2S -0.48237 0.27850 0.56679 0.00000 -0.59577
|
|
233 3S -0.44794 0.25862 0.92393 0.00000 -1.03522
|
|
234 4S 0.20408 -0.11782 0.07418 0.00000 -0.05931
|
|
235 5PX 0.08483 -0.06816 0.02912 0.04071 0.01735
|
|
236 5PY -0.06816 0.00612 -0.01681 0.07050 0.09693
|
|
237 5PZ 0.03886 -0.02244 -0.07508 0.00000 -0.00400
|
|
238 6PX -0.84186 0.34006 0.23605 -0.38850 -0.20080
|
|
239 6PY 0.34006 -0.44919 -0.13628 -0.67290 -0.15605
|
|
240 6PZ -0.01353 0.00781 0.12417 0.00000 -0.18933
|
|
241 7PX -0.30253 0.06878 0.32721 -0.19406 -0.34129
|
|
242 7PY 0.06878 -0.22311 -0.18891 -0.33613 -0.06080
|
|
243 7PZ -0.01314 0.00759 -0.12406 0.00000 -0.10879
|
|
244 8D 0 -0.00603 0.00348 -0.06162 0.00000 0.03174
|
|
245 8D+1 -0.07293 0.03876 -0.01866 -0.01216 0.00231
|
|
246 8D-1 0.03876 -0.02817 0.01078 -0.02107 0.04878
|
|
247 8D+2 -0.02179 0.04213 0.00463 0.10234 0.02140
|
|
248 8D-2 0.06729 -0.02179 -0.00801 0.05909 0.08440
|
|
249 9D 0 0.26982 -0.15578 -0.16392 0.00000 -0.07006
|
|
250 9D+1 -0.04069 -0.00257 0.01103 -0.12940 -0.12655
|
|
251 9D-1 -0.00257 -0.04367 -0.00637 -0.22412 -0.10102
|
|
252 9D+2 -0.31440 -0.12480 -0.01856 -0.50513 -0.09468
|
|
253 9D-2 0.23824 -0.31440 0.03215 -0.29164 -0.18420
|
|
254 10F 0 0.23459 -0.13544 -0.03594 0.00000 -0.04537
|
|
255 10F+1 0.02441 -0.06749 -0.13836 -0.05724 0.10963
|
|
256 10F-1 -0.06749 -0.05353 0.07988 -0.09914 0.13726
|
|
257 10F+2 -0.12738 -0.05164 -0.03215 0.00940 -0.05376
|
|
258 10F-2 0.09544 -0.12738 0.05569 0.00543 0.01688
|
|
259 10F+3 0.00345 0.00598 0.00000 0.00727 0.15045
|
|
260 10F-3 0.29929 -0.17280 0.03605 0.00000 0.00970
|
|
261 8 H 1S 0.18007 0.10397 0.00457 0.00000 0.07123
|
|
262 2S 0.48237 0.27850 0.56679 0.00000 -0.59577
|
|
263 3S 0.44794 0.25862 0.92393 0.00000 -1.03522
|
|
264 4S -0.20408 -0.11782 0.07418 0.00000 -0.05931
|
|
265 5PX 0.08483 0.06816 -0.02912 0.04071 -0.01735
|
|
266 5PY 0.06816 0.00612 -0.01681 -0.07050 0.09693
|
|
267 5PZ -0.03886 -0.02244 -0.07508 0.00000 -0.00400
|
|
268 6PX -0.84186 -0.34006 -0.23605 -0.38850 0.20080
|
|
269 6PY -0.34006 -0.44919 -0.13628 0.67290 -0.15605
|
|
270 6PZ 0.01353 0.00781 0.12417 0.00000 -0.18933
|
|
271 7PX -0.30253 -0.06878 -0.32721 -0.19406 0.34129
|
|
272 7PY -0.06878 -0.22311 -0.18891 0.33613 -0.06080
|
|
273 7PZ 0.01314 0.00759 -0.12406 0.00000 -0.10879
|
|
274 8D 0 0.00603 0.00348 -0.06162 0.00000 0.03174
|
|
275 8D+1 -0.07293 -0.03876 0.01866 -0.01216 -0.00231
|
|
276 8D-1 -0.03876 -0.02817 0.01078 0.02107 0.04878
|
|
277 8D+2 0.02179 0.04213 0.00463 -0.10234 0.02140
|
|
278 8D-2 0.06729 0.02179 0.00801 0.05909 -0.08440
|
|
279 9D 0 -0.26982 -0.15578 -0.16392 0.00000 -0.07006
|
|
280 9D+1 -0.04069 0.00257 -0.01103 -0.12940 0.12655
|
|
281 9D-1 0.00257 -0.04367 -0.00637 0.22412 -0.10102
|
|
282 9D+2 0.31440 -0.12480 -0.01856 0.50513 -0.09468
|
|
283 9D-2 0.23824 0.31440 -0.03215 -0.29164 0.18420
|
|
284 10F 0 -0.23459 -0.13544 -0.03594 0.00000 -0.04537
|
|
285 10F+1 0.02441 0.06749 0.13836 -0.05724 -0.10963
|
|
286 10F-1 0.06749 -0.05353 0.07988 0.09914 0.13726
|
|
287 10F+2 0.12738 -0.05164 -0.03215 -0.00940 -0.05376
|
|
288 10F-2 0.09544 0.12738 -0.05569 0.00543 -0.01688
|
|
289 10F+3 0.00345 -0.00598 0.00000 0.00727 -0.15045
|
|
290 10F-3 -0.29929 -0.17280 0.03605 0.00000 0.00970
|
|
176 177 178 179 180
|
|
(EU)--V (A2U)--V (EG)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 6.49585 6.52885 6.55272 6.55272 6.57937
|
|
1 1 C 1S 0.00000 -0.00601 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.04212 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -1.60155 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 8.77568 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 2.83971 0.00000 0.00000 0.00000
|
|
6 6PX 0.06912 0.00000 0.00000 0.20969 0.19659
|
|
7 6PY 0.00000 0.00000 0.20969 0.00000 0.00000
|
|
8 6PZ 0.00000 0.03434 0.00000 0.00000 0.00000
|
|
9 7PX -0.43475 0.00000 0.00000 -1.08984 -1.15561
|
|
10 7PY 0.00000 0.00000 -1.08984 0.00000 0.00000
|
|
11 7PZ 0.00000 0.02693 0.00000 0.00000 0.00000
|
|
12 8PX 3.51279 0.00000 0.00000 2.88530 0.25330
|
|
13 8PY 0.00000 0.00000 2.88530 0.00000 0.00000
|
|
14 8PZ 0.00000 2.79561 0.00000 0.00000 0.00000
|
|
15 9PX 0.26127 0.00000 0.00000 0.30675 0.49686
|
|
16 9PY 0.00000 0.00000 0.30675 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.21497 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.22457 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.02742 0.00000 0.00000 -0.03307 -0.04774
|
|
20 10D-1 0.00000 0.00000 -0.03307 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.13612 0.00000 0.00000
|
|
22 10D-2 0.24491 0.00000 0.00000 -0.13612 -0.51138
|
|
23 11D 0 0.00000 -0.37312 0.00000 0.00000 0.00000
|
|
24 11D+1 0.22971 0.00000 0.00000 -0.10103 -0.28600
|
|
25 11D-1 0.00000 0.00000 -0.10103 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.56695 0.00000 0.00000
|
|
27 11D-2 -0.60521 0.00000 0.00000 0.56695 1.73329
|
|
28 12D 0 0.00000 -0.14906 0.00000 0.00000 0.00000
|
|
29 12D+1 0.83104 0.00000 0.00000 0.03953 -0.85932
|
|
30 12D-1 0.00000 0.00000 0.03953 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.82027 0.00000 0.00000
|
|
32 12D-2 -0.52745 0.00000 0.00000 -0.82027 0.16384
|
|
33 13F 0 0.00000 -0.19939 0.00000 0.00000 0.00000
|
|
34 13F+1 0.09093 0.00000 0.00000 0.03441 0.02847
|
|
35 13F-1 0.00000 0.00000 0.03441 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.41698 0.00000 0.00000
|
|
37 13F-2 0.40508 0.00000 0.00000 0.41698 0.11807
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.35130 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -1.07151 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.57681 0.00000 0.00000 -0.87200 1.49490
|
|
42 14F-1 0.00000 0.00000 -0.87200 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.11305 0.00000 0.00000
|
|
44 14F-2 -0.48024 0.00000 0.00000 0.11305 -0.04393
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.68787 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.19154 0.00000 0.00000 0.00000
|
|
48 15G+1 -0.36750 0.00000 0.00000 -0.10042 -0.08640
|
|
49 15G-1 0.00000 0.00000 -0.10042 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.19321 0.00000 0.00000
|
|
51 15G-2 0.08667 0.00000 0.00000 0.19321 -0.47809
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.56081 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.50978 0.00000 0.00000
|
|
55 15G-4 -0.46082 0.00000 0.00000 -0.50978 0.23708
|
|
56 2 C 1S 0.00000 0.00601 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 -0.04212 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 1.60155 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 -8.77568 0.00000 0.00000 0.00000
|
|
60 5S 0.00000 -2.83971 0.00000 0.00000 0.00000
|
|
61 6PX 0.06912 0.00000 0.00000 -0.20969 -0.19659
|
|
62 6PY 0.00000 0.00000 -0.20969 0.00000 0.00000
|
|
63 6PZ 0.00000 0.03434 0.00000 0.00000 0.00000
|
|
64 7PX -0.43475 0.00000 0.00000 1.08984 1.15561
|
|
65 7PY 0.00000 0.00000 1.08984 0.00000 0.00000
|
|
66 7PZ 0.00000 0.02693 0.00000 0.00000 0.00000
|
|
67 8PX 3.51279 0.00000 0.00000 -2.88530 -0.25330
|
|
68 8PY 0.00000 0.00000 -2.88530 0.00000 0.00000
|
|
69 8PZ 0.00000 2.79561 0.00000 0.00000 0.00000
|
|
70 9PX 0.26127 0.00000 0.00000 -0.30675 -0.49686
|
|
71 9PY 0.00000 0.00000 -0.30675 0.00000 0.00000
|
|
72 9PZ 0.00000 -0.21497 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00000 -0.22457 0.00000 0.00000 0.00000
|
|
74 10D+1 0.02742 0.00000 0.00000 -0.03307 -0.04774
|
|
75 10D-1 0.00000 0.00000 -0.03307 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 -0.13612 0.00000 0.00000
|
|
77 10D-2 -0.24491 0.00000 0.00000 -0.13612 -0.51138
|
|
78 11D 0 0.00000 0.37312 0.00000 0.00000 0.00000
|
|
79 11D+1 -0.22971 0.00000 0.00000 -0.10103 -0.28600
|
|
80 11D-1 0.00000 0.00000 -0.10103 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 0.56695 0.00000 0.00000
|
|
82 11D-2 0.60521 0.00000 0.00000 0.56695 1.73329
|
|
83 12D 0 0.00000 0.14906 0.00000 0.00000 0.00000
|
|
84 12D+1 -0.83104 0.00000 0.00000 0.03953 -0.85932
|
|
85 12D-1 0.00000 0.00000 0.03953 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 -0.82027 0.00000 0.00000
|
|
87 12D-2 0.52745 0.00000 0.00000 -0.82027 0.16384
|
|
88 13F 0 0.00000 -0.19939 0.00000 0.00000 0.00000
|
|
89 13F+1 0.09093 0.00000 0.00000 -0.03441 -0.02847
|
|
90 13F-1 0.00000 0.00000 -0.03441 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 -0.41698 0.00000 0.00000
|
|
92 13F-2 0.40508 0.00000 0.00000 -0.41698 -0.11807
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 -0.35130 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 -1.07151 0.00000 0.00000 0.00000
|
|
96 14F+1 -0.57681 0.00000 0.00000 0.87200 -1.49490
|
|
97 14F-1 0.00000 0.00000 0.87200 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 -0.11305 0.00000 0.00000
|
|
99 14F-2 -0.48024 0.00000 0.00000 -0.11305 0.04393
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 -0.68787 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00000 0.19154 0.00000 0.00000 0.00000
|
|
103 15G+1 0.36750 0.00000 0.00000 -0.10042 -0.08640
|
|
104 15G-1 0.00000 0.00000 -0.10042 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.19321 0.00000 0.00000
|
|
106 15G-2 -0.08667 0.00000 0.00000 0.19321 -0.47809
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.56081 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.50978 0.00000 0.00000
|
|
110 15G-4 0.46082 0.00000 0.00000 -0.50978 0.23708
|
|
111 3 H 1S 0.00000 -0.08223 0.23779 0.00000 0.00000
|
|
112 2S 0.00000 -1.08131 -0.60929 0.00000 0.00000
|
|
113 3S 0.00000 -2.81600 -1.16490 0.00000 0.00000
|
|
114 4S 0.00000 -0.04768 -0.21558 0.00000 0.00000
|
|
115 5PX 0.10694 0.00000 0.00000 0.02287 -0.13069
|
|
116 5PY 0.00000 -0.20569 0.11851 0.00000 0.00000
|
|
117 5PZ 0.00000 -0.06091 0.05860 0.00000 0.00000
|
|
118 6PX -0.27198 0.00000 0.00000 -0.50418 -0.05210
|
|
119 6PY 0.00000 1.02778 -0.46132 0.00000 0.00000
|
|
120 6PZ 0.00000 0.18703 0.35706 0.00000 0.00000
|
|
121 7PX -0.25785 0.00000 0.00000 -0.11121 -0.26160
|
|
122 7PY 0.00000 0.92153 0.05720 0.00000 0.00000
|
|
123 7PZ 0.00000 0.13445 0.59880 0.00000 0.00000
|
|
124 8D 0 0.00000 0.01133 0.08556 0.00000 0.00000
|
|
125 8D+1 -0.05011 0.00000 0.00000 -0.03522 0.00028
|
|
126 8D-1 0.00000 -0.04664 0.02772 0.00000 0.00000
|
|
127 8D+2 0.00000 0.04019 0.05079 0.00000 0.00000
|
|
128 8D-2 -0.07013 0.00000 0.00000 -0.07606 0.02984
|
|
129 9D 0 0.00000 0.20954 -0.40992 0.00000 0.00000
|
|
130 9D+1 0.17408 0.00000 0.00000 0.24973 0.08735
|
|
131 9D-1 0.00000 -0.02456 -0.15190 0.00000 0.00000
|
|
132 9D+2 0.00000 0.21387 -0.45243 0.00000 0.00000
|
|
133 9D-2 0.20103 0.00000 0.00000 0.42817 0.28020
|
|
134 10F 0 0.00000 0.11641 0.15448 0.00000 0.00000
|
|
135 10F+1 0.20056 0.00000 0.00000 0.12647 -0.15433
|
|
136 10F-1 0.00000 -0.17040 -0.01746 0.00000 0.00000
|
|
137 10F+2 0.00000 -0.23123 0.07300 0.00000 0.00000
|
|
138 10F-2 -0.04401 0.00000 0.00000 -0.26415 -0.08027
|
|
139 10F+3 -0.17373 0.00000 0.00000 -0.11269 0.11901
|
|
140 10F-3 0.00000 -0.02372 0.16077 0.00000 0.00000
|
|
141 4 H 1S -0.12337 -0.08223 -0.11890 -0.20593 -0.14455
|
|
142 2S 1.03190 -1.08131 0.30465 0.52766 -0.39185
|
|
143 3S 1.79305 -2.81600 0.58245 1.00883 -1.20713
|
|
144 4S 0.10274 -0.04768 0.10779 0.18670 0.23308
|
|
145 5PX 0.07690 0.17813 0.04142 0.09460 0.03841
|
|
146 5PY -0.01735 0.10284 0.04678 0.04142 0.09763
|
|
147 5PZ -0.00694 -0.06091 -0.02930 -0.05075 -0.03909
|
|
148 6PX 0.07582 -0.89008 0.01856 -0.47203 -0.38193
|
|
149 6PY 0.20080 -0.51389 -0.49347 0.01856 -0.19043
|
|
150 6PZ -0.32792 0.18703 -0.17853 -0.30922 0.84953
|
|
151 7PX 0.33329 -0.79806 0.07292 0.01509 -0.40209
|
|
152 7PY 0.34129 -0.46076 -0.06911 0.07292 -0.08111
|
|
153 7PZ -0.18844 0.13445 -0.29940 -0.51858 0.38933
|
|
154 8D 0 -0.05497 0.01133 -0.04278 -0.07410 0.04694
|
|
155 8D+1 -0.04611 0.04039 0.02725 0.01198 0.01878
|
|
156 8D-1 0.00231 0.02332 -0.01949 0.02725 0.01068
|
|
157 8D+2 0.08440 -0.02010 -0.04434 0.05492 -0.05329
|
|
158 8D-2 0.07606 -0.03481 0.05492 0.01908 -0.06245
|
|
159 9D 0 0.12134 0.20954 0.20496 0.35500 -0.17869
|
|
160 9D+1 -0.04511 0.02127 -0.17391 -0.05149 0.58189
|
|
161 9D-1 -0.12655 0.01228 0.14932 -0.17391 0.28552
|
|
162 9D+2 -0.18420 -0.10694 0.20802 -0.38131 -0.14952
|
|
163 9D-2 -0.11803 -0.18522 -0.38131 -0.23228 0.02122
|
|
164 10F 0 -0.07859 0.11641 -0.07724 -0.13378 -0.08572
|
|
165 10F+1 0.01066 0.14757 -0.06232 0.01852 -0.02808
|
|
166 10F-1 -0.10963 0.08520 0.09049 -0.06232 0.07289
|
|
167 10F+2 -0.01688 0.11561 -0.17986 0.14599 0.18118
|
|
168 10F-2 -0.07325 0.20025 0.14599 -0.01129 0.23354
|
|
169 10F+3 0.08686 0.00000 -0.09759 0.05635 -0.05950
|
|
170 10F-3 0.01680 -0.02372 -0.08039 -0.13923 -0.17062
|
|
171 5 H 1S 0.12337 -0.08223 -0.11890 0.20593 0.14455
|
|
172 2S -1.03190 -1.08131 0.30465 -0.52766 0.39185
|
|
173 3S -1.79305 -2.81600 0.58245 -1.00883 1.20713
|
|
174 4S -0.10274 -0.04768 0.10779 -0.18670 -0.23308
|
|
175 5PX 0.07690 -0.17813 -0.04142 0.09460 0.03841
|
|
176 5PY 0.01735 0.10284 0.04678 -0.04142 -0.09763
|
|
177 5PZ 0.00694 -0.06091 -0.02930 0.05075 0.03909
|
|
178 6PX 0.07582 0.89008 -0.01856 -0.47203 -0.38193
|
|
179 6PY -0.20080 -0.51389 -0.49347 -0.01856 0.19043
|
|
180 6PZ 0.32792 0.18703 -0.17853 0.30922 -0.84953
|
|
181 7PX 0.33329 0.79806 -0.07292 0.01509 -0.40209
|
|
182 7PY -0.34129 -0.46076 -0.06911 -0.07292 0.08111
|
|
183 7PZ 0.18844 0.13445 -0.29940 0.51858 -0.38933
|
|
184 8D 0 0.05497 0.01133 -0.04278 0.07410 -0.04694
|
|
185 8D+1 -0.04611 -0.04039 -0.02725 0.01198 0.01878
|
|
186 8D-1 -0.00231 0.02332 -0.01949 -0.02725 -0.01068
|
|
187 8D+2 -0.08440 -0.02010 -0.04434 -0.05492 0.05329
|
|
188 8D-2 0.07606 0.03481 -0.05492 0.01908 -0.06245
|
|
189 9D 0 -0.12134 0.20954 0.20496 -0.35500 0.17869
|
|
190 9D+1 -0.04511 -0.02127 0.17391 -0.05149 0.58189
|
|
191 9D-1 0.12655 0.01228 0.14932 0.17391 -0.28552
|
|
192 9D+2 0.18420 -0.10694 0.20802 0.38131 0.14952
|
|
193 9D-2 -0.11803 0.18522 0.38131 -0.23228 0.02122
|
|
194 10F 0 0.07859 0.11641 -0.07724 0.13378 0.08572
|
|
195 10F+1 0.01066 -0.14757 0.06232 0.01852 -0.02808
|
|
196 10F-1 0.10963 0.08520 0.09049 0.06232 -0.07289
|
|
197 10F+2 0.01688 0.11561 -0.17986 -0.14599 -0.18118
|
|
198 10F-2 -0.07325 -0.20025 -0.14599 -0.01129 0.23354
|
|
199 10F+3 0.08686 0.00000 0.09759 0.05635 -0.05950
|
|
200 10F-3 -0.01680 -0.02372 -0.08039 0.13923 0.17062
|
|
201 6 H 1S 0.00000 0.08223 0.23779 0.00000 0.00000
|
|
202 2S 0.00000 1.08131 -0.60929 0.00000 0.00000
|
|
203 3S 0.00000 2.81600 -1.16490 0.00000 0.00000
|
|
204 4S 0.00000 0.04768 -0.21558 0.00000 0.00000
|
|
205 5PX 0.10694 0.00000 0.00000 -0.02287 0.13069
|
|
206 5PY 0.00000 -0.20569 -0.11851 0.00000 0.00000
|
|
207 5PZ 0.00000 -0.06091 -0.05860 0.00000 0.00000
|
|
208 6PX -0.27198 0.00000 0.00000 0.50418 0.05210
|
|
209 6PY 0.00000 1.02778 0.46132 0.00000 0.00000
|
|
210 6PZ 0.00000 0.18703 -0.35706 0.00000 0.00000
|
|
211 7PX -0.25785 0.00000 0.00000 0.11121 0.26160
|
|
212 7PY 0.00000 0.92153 -0.05720 0.00000 0.00000
|
|
213 7PZ 0.00000 0.13445 -0.59880 0.00000 0.00000
|
|
214 8D 0 0.00000 -0.01133 0.08556 0.00000 0.00000
|
|
215 8D+1 0.05011 0.00000 0.00000 -0.03522 0.00028
|
|
216 8D-1 0.00000 0.04664 0.02772 0.00000 0.00000
|
|
217 8D+2 0.00000 -0.04019 0.05079 0.00000 0.00000
|
|
218 8D-2 0.07013 0.00000 0.00000 -0.07606 0.02984
|
|
219 9D 0 0.00000 -0.20954 -0.40992 0.00000 0.00000
|
|
220 9D+1 -0.17408 0.00000 0.00000 0.24973 0.08735
|
|
221 9D-1 0.00000 0.02456 -0.15190 0.00000 0.00000
|
|
222 9D+2 0.00000 -0.21387 -0.45243 0.00000 0.00000
|
|
223 9D-2 -0.20103 0.00000 0.00000 0.42817 0.28020
|
|
224 10F 0 0.00000 0.11641 -0.15448 0.00000 0.00000
|
|
225 10F+1 0.20056 0.00000 0.00000 -0.12647 0.15433
|
|
226 10F-1 0.00000 -0.17040 0.01746 0.00000 0.00000
|
|
227 10F+2 0.00000 -0.23123 -0.07300 0.00000 0.00000
|
|
228 10F-2 -0.04401 0.00000 0.00000 0.26415 0.08027
|
|
229 10F+3 -0.17373 0.00000 0.00000 0.11269 -0.11901
|
|
230 10F-3 0.00000 -0.02372 -0.16077 0.00000 0.00000
|
|
231 7 H 1S -0.12337 0.08223 -0.11890 0.20593 0.14455
|
|
232 2S 1.03190 1.08131 0.30465 -0.52766 0.39185
|
|
233 3S 1.79305 2.81600 0.58245 -1.00883 1.20713
|
|
234 4S 0.10274 0.04768 0.10779 -0.18670 -0.23308
|
|
235 5PX 0.07690 -0.17813 0.04142 -0.09460 -0.03841
|
|
236 5PY 0.01735 0.10284 -0.04678 0.04142 0.09763
|
|
237 5PZ 0.00694 -0.06091 0.02930 -0.05075 -0.03909
|
|
238 6PX 0.07582 0.89008 0.01856 0.47203 0.38193
|
|
239 6PY -0.20080 -0.51389 0.49347 0.01856 -0.19043
|
|
240 6PZ 0.32792 0.18703 0.17853 -0.30922 0.84953
|
|
241 7PX 0.33329 0.79806 0.07292 -0.01509 0.40209
|
|
242 7PY -0.34129 -0.46076 0.06911 0.07292 -0.08111
|
|
243 7PZ 0.18844 0.13445 0.29940 -0.51858 0.38933
|
|
244 8D 0 -0.05497 -0.01133 -0.04278 0.07410 -0.04694
|
|
245 8D+1 0.04611 0.04039 -0.02725 0.01198 0.01878
|
|
246 8D-1 0.00231 -0.02332 -0.01949 -0.02725 -0.01068
|
|
247 8D+2 0.08440 0.02010 -0.04434 -0.05492 0.05329
|
|
248 8D-2 -0.07606 -0.03481 -0.05492 0.01908 -0.06245
|
|
249 9D 0 0.12134 -0.20954 0.20496 -0.35500 0.17869
|
|
250 9D+1 0.04511 0.02127 0.17391 -0.05149 0.58189
|
|
251 9D-1 -0.12655 -0.01228 0.14932 0.17391 -0.28552
|
|
252 9D+2 -0.18420 0.10694 0.20802 0.38131 0.14952
|
|
253 9D-2 0.11803 -0.18522 0.38131 -0.23228 0.02122
|
|
254 10F 0 0.07859 0.11641 0.07724 -0.13378 -0.08572
|
|
255 10F+1 0.01066 -0.14757 -0.06232 -0.01852 0.02808
|
|
256 10F-1 0.10963 0.08520 -0.09049 -0.06232 0.07289
|
|
257 10F+2 0.01688 0.11561 0.17986 0.14599 0.18118
|
|
258 10F-2 -0.07325 -0.20025 0.14599 0.01129 -0.23354
|
|
259 10F+3 0.08686 0.00000 -0.09759 -0.05635 0.05950
|
|
260 10F-3 -0.01680 -0.02372 0.08039 -0.13923 -0.17062
|
|
261 8 H 1S 0.12337 0.08223 -0.11890 -0.20593 -0.14455
|
|
262 2S -1.03190 1.08131 0.30465 0.52766 -0.39185
|
|
263 3S -1.79305 2.81600 0.58245 1.00883 -1.20713
|
|
264 4S -0.10274 0.04768 0.10779 0.18670 0.23308
|
|
265 5PX 0.07690 0.17813 -0.04142 -0.09460 -0.03841
|
|
266 5PY -0.01735 0.10284 -0.04678 -0.04142 -0.09763
|
|
267 5PZ -0.00694 -0.06091 0.02930 0.05075 0.03909
|
|
268 6PX 0.07582 -0.89008 -0.01856 0.47203 0.38193
|
|
269 6PY 0.20080 -0.51389 0.49347 -0.01856 0.19043
|
|
270 6PZ -0.32792 0.18703 0.17853 0.30922 -0.84953
|
|
271 7PX 0.33329 -0.79806 -0.07292 -0.01509 0.40209
|
|
272 7PY 0.34129 -0.46076 0.06911 -0.07292 0.08111
|
|
273 7PZ -0.18844 0.13445 0.29940 0.51858 -0.38933
|
|
274 8D 0 0.05497 -0.01133 -0.04278 -0.07410 0.04694
|
|
275 8D+1 0.04611 -0.04039 0.02725 0.01198 0.01878
|
|
276 8D-1 -0.00231 -0.02332 -0.01949 0.02725 0.01068
|
|
277 8D+2 -0.08440 0.02010 -0.04434 0.05492 -0.05329
|
|
278 8D-2 -0.07606 0.03481 0.05492 0.01908 -0.06245
|
|
279 9D 0 -0.12134 -0.20954 0.20496 0.35500 -0.17869
|
|
280 9D+1 0.04511 -0.02127 -0.17391 -0.05149 0.58189
|
|
281 9D-1 0.12655 -0.01228 0.14932 -0.17391 0.28552
|
|
282 9D+2 0.18420 0.10694 0.20802 -0.38131 -0.14952
|
|
283 9D-2 0.11803 0.18522 -0.38131 -0.23228 0.02122
|
|
284 10F 0 -0.07859 0.11641 0.07724 0.13378 0.08572
|
|
285 10F+1 0.01066 0.14757 0.06232 -0.01852 0.02808
|
|
286 10F-1 -0.10963 0.08520 -0.09049 0.06232 -0.07289
|
|
287 10F+2 -0.01688 0.11561 0.17986 -0.14599 -0.18118
|
|
288 10F-2 -0.07325 0.20025 -0.14599 0.01129 -0.23354
|
|
289 10F+3 0.08686 0.00000 0.09759 -0.05635 0.05950
|
|
290 10F-3 0.01680 -0.02372 0.08039 0.13923 0.17062
|
|
181 182 183 184 185
|
|
(EG)--V (A1G)--V (A2G)--V (A1G)--V (A1G)--V
|
|
Eigenvalues -- 6.57937 6.58317 6.60904 6.67607 6.69512
|
|
1 1 C 1S 0.00000 0.03442 0.00000 -0.02120 0.00554
|
|
2 2S 0.00000 -0.09933 0.00000 0.13051 -0.09774
|
|
3 3S 0.00000 -1.91406 0.00000 1.36819 -0.94196
|
|
4 4S 0.00000 1.96068 0.00000 -0.37339 0.61261
|
|
5 5S 0.00000 0.27378 0.00000 0.47097 -1.39978
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.19659 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.27580 0.00000 -0.25886 0.07030
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -1.15561 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.71253 0.00000 0.48917 -0.86796
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.25330 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.13614 0.00000 0.43092 2.03292
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.49686 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.34554 0.00000 0.02858 0.45818
|
|
18 10D 0 0.00000 0.34433 0.00000 -0.18182 -0.42926
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.04774 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.51138 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 -1.06225 0.00000 0.68195 1.20072
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.28600 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 1.73329 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 0.24706 0.00000 0.30049 -0.45427
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.85932 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.16384 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 0.35930 0.00000 -0.21546 -0.13319
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.02847 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.11807 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 0.12924 0.00000 0.00000
|
|
39 13F-3 0.00000 0.20492 0.00000 -0.39755 0.43023
|
|
40 14F 0 0.00000 -1.15583 0.00000 0.26040 0.10671
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 1.49490 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.04393 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 1.97153 0.00000 0.00000
|
|
46 14F-3 0.00000 -1.35259 0.00000 1.04822 -0.33085
|
|
47 15G 0 0.00000 0.14550 0.00000 -0.51239 -0.55491
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.08640 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.47809 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 0.79204 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.43951 0.00000 0.33106 -0.41617
|
|
54 15G+4 -0.23708 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 0.03442 0.00000 -0.02120 0.00554
|
|
57 2S 0.00000 -0.09933 0.00000 0.13051 -0.09774
|
|
58 3S 0.00000 -1.91406 0.00000 1.36819 -0.94196
|
|
59 4S 0.00000 1.96068 0.00000 -0.37339 0.61261
|
|
60 5S 0.00000 0.27378 0.00000 0.47097 -1.39978
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY -0.19659 0.00000 0.00000 0.00000 0.00000
|
|
63 6PZ 0.00000 0.27580 0.00000 0.25886 -0.07030
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 1.15561 0.00000 0.00000 0.00000 0.00000
|
|
66 7PZ 0.00000 -0.71253 0.00000 -0.48917 0.86796
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY -0.25330 0.00000 0.00000 0.00000 0.00000
|
|
69 8PZ 0.00000 0.13614 0.00000 -0.43092 -2.03292
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY -0.49686 0.00000 0.00000 0.00000 0.00000
|
|
72 9PZ 0.00000 0.34554 0.00000 -0.02858 -0.45818
|
|
73 10D 0 0.00000 0.34433 0.00000 -0.18182 -0.42926
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 -0.04774 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 -0.51138 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 -1.06225 0.00000 0.68195 1.20072
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 -0.28600 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 1.73329 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 0.24706 0.00000 0.30049 -0.45427
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 -0.85932 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 0.16384 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 -0.35930 0.00000 0.21546 0.13319
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 -0.02847 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 -0.11807 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 -0.12924 0.00000 0.00000
|
|
94 13F-3 0.00000 -0.20492 0.00000 0.39755 -0.43023
|
|
95 14F 0 0.00000 1.15583 0.00000 -0.26040 -0.10671
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 -1.49490 0.00000 0.00000 0.00000 0.00000
|
|
98 14F+2 0.04393 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 -1.97153 0.00000 0.00000
|
|
101 14F-3 0.00000 1.35259 0.00000 -1.04822 0.33085
|
|
102 15G 0 0.00000 0.14550 0.00000 -0.51239 -0.55491
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 -0.08640 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 -0.47809 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 0.79204 0.00000 0.00000
|
|
108 15G-3 0.00000 -0.43951 0.00000 0.33106 -0.41617
|
|
109 15G+4 -0.23708 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 0.16692 -0.03696 0.00000 -0.12346 0.09007
|
|
112 2S 0.45247 -1.26836 0.00000 0.87866 -0.57750
|
|
113 3S 1.39387 0.00600 0.00000 -0.67557 0.78809
|
|
114 4S -0.26914 0.02543 0.00000 -0.02666 0.13430
|
|
115 5PX 0.00000 0.00000 -0.03184 0.00000 0.00000
|
|
116 5PY 0.09478 -0.02240 0.00000 -0.13413 0.00066
|
|
117 5PZ 0.04513 0.04974 0.00000 -0.03586 0.03710
|
|
118 6PX 0.00000 0.00000 0.94846 0.00000 0.00000
|
|
119 6PY -0.49187 0.37253 0.00000 0.19530 0.05404
|
|
120 6PZ -0.98096 0.25252 0.00000 -0.28411 -0.38212
|
|
121 7PX 0.00000 0.00000 0.54060 0.00000 0.00000
|
|
122 7PY -0.44891 -0.28286 0.00000 0.38231 -0.22158
|
|
123 7PZ -0.44956 0.09731 0.00000 -0.02391 -0.71554
|
|
124 8D 0 -0.05420 0.01857 0.00000 -0.07048 -0.01629
|
|
125 8D+1 0.00000 0.00000 -0.02446 0.00000 0.00000
|
|
126 8D-1 0.02494 -0.07902 0.00000 0.00921 -0.06091
|
|
127 8D+2 -0.09322 0.06438 0.00000 -0.07792 0.00406
|
|
128 8D-2 0.00000 0.00000 0.13466 0.00000 0.00000
|
|
129 9D 0 0.20634 -0.16265 0.00000 0.29254 0.19656
|
|
130 9D+1 0.00000 0.00000 -0.37061 0.00000 0.00000
|
|
131 9D-1 0.74674 -0.03874 0.00000 0.03406 0.60310
|
|
132 9D+2 -0.06510 -0.14887 0.00000 0.25173 0.01279
|
|
133 9D-2 0.00000 0.00000 -0.70746 0.00000 0.00000
|
|
134 10F 0 0.09898 0.08629 0.00000 0.15438 0.14173
|
|
135 10F+1 0.00000 0.00000 0.09321 0.00000 0.00000
|
|
136 10F-1 0.01400 -0.00360 0.00000 -0.14231 0.10620
|
|
137 10F+2 0.33814 -0.27046 0.00000 -0.14052 0.11115
|
|
138 10F-2 0.00000 0.00000 0.16495 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.03354 0.00000 0.00000
|
|
140 10F-3 0.19702 0.06134 0.00000 0.01717 -0.00957
|
|
141 4 H 1S -0.08346 -0.03696 0.00000 -0.12346 0.09007
|
|
142 2S -0.22623 -1.26836 0.00000 0.87866 -0.57750
|
|
143 3S -0.69693 0.00600 0.00000 -0.67557 0.78809
|
|
144 4S 0.13457 0.02543 0.00000 -0.02666 0.13430
|
|
145 5PX 0.09763 0.01940 0.01592 0.11616 -0.00058
|
|
146 5PY -0.07433 0.01120 -0.02757 0.06707 -0.00033
|
|
147 5PZ -0.02257 0.04974 0.00000 -0.03586 0.03710
|
|
148 6PX -0.19043 -0.32262 -0.47423 -0.16913 -0.04680
|
|
149 6PY -0.16204 -0.18626 0.82139 -0.09765 -0.02702
|
|
150 6PZ 0.49048 0.25252 0.00000 -0.28411 -0.38212
|
|
151 7PX -0.08111 0.24497 -0.27030 -0.33109 0.19189
|
|
152 7PY -0.30843 0.14143 0.46817 -0.19116 0.11079
|
|
153 7PZ 0.22478 0.09731 0.00000 -0.02391 -0.71554
|
|
154 8D 0 0.02710 0.01857 0.00000 -0.07048 -0.01629
|
|
155 8D+1 0.01068 0.06843 0.01223 -0.00797 0.05275
|
|
156 8D-1 0.00644 0.03951 -0.02118 -0.00460 0.03045
|
|
157 8D+2 -0.00092 -0.03219 0.11662 0.03896 -0.00203
|
|
158 8D-2 -0.05329 -0.05576 -0.06733 0.06748 -0.00351
|
|
159 9D 0 -0.10317 -0.16265 0.00000 0.29254 0.19656
|
|
160 9D+1 0.28552 0.03355 0.18531 -0.02950 -0.52230
|
|
161 9D-1 0.25220 0.01937 -0.32096 -0.01703 -0.30155
|
|
162 9D+2 0.19388 0.07443 -0.61268 -0.12587 -0.00640
|
|
163 9D-2 -0.14952 0.12892 0.35373 -0.21801 -0.01108
|
|
164 10F 0 -0.04949 0.08629 0.00000 0.15438 0.14173
|
|
165 10F+1 0.07289 0.00311 -0.04661 0.12324 -0.09197
|
|
166 10F-1 -0.11224 0.00180 0.08072 0.07115 -0.05310
|
|
167 10F+2 0.02434 0.13523 0.14285 0.07026 -0.05557
|
|
168 10F-2 0.18118 0.23423 -0.08247 0.12170 -0.09626
|
|
169 10F+3 0.10306 0.00000 0.03354 0.00000 0.00000
|
|
170 10F-3 -0.09851 0.06134 0.00000 0.01717 -0.00957
|
|
171 5 H 1S -0.08346 -0.03696 0.00000 -0.12346 0.09007
|
|
172 2S -0.22623 -1.26836 0.00000 0.87866 -0.57750
|
|
173 3S -0.69693 0.00600 0.00000 -0.67557 0.78809
|
|
174 4S 0.13457 0.02543 0.00000 -0.02666 0.13430
|
|
175 5PX -0.09763 -0.01940 0.01592 -0.11616 0.00058
|
|
176 5PY -0.07433 0.01120 0.02757 0.06707 -0.00033
|
|
177 5PZ -0.02257 0.04974 0.00000 -0.03586 0.03710
|
|
178 6PX 0.19043 0.32262 -0.47423 0.16913 0.04680
|
|
179 6PY -0.16204 -0.18626 -0.82139 -0.09765 -0.02702
|
|
180 6PZ 0.49048 0.25252 0.00000 -0.28411 -0.38212
|
|
181 7PX 0.08111 -0.24497 -0.27030 0.33109 -0.19189
|
|
182 7PY -0.30843 0.14143 -0.46817 -0.19116 0.11079
|
|
183 7PZ 0.22478 0.09731 0.00000 -0.02391 -0.71554
|
|
184 8D 0 0.02710 0.01857 0.00000 -0.07048 -0.01629
|
|
185 8D+1 -0.01068 -0.06843 0.01223 0.00797 -0.05275
|
|
186 8D-1 0.00644 0.03951 0.02118 -0.00460 0.03045
|
|
187 8D+2 -0.00092 -0.03219 -0.11662 0.03896 -0.00203
|
|
188 8D-2 0.05329 0.05576 -0.06733 -0.06748 0.00351
|
|
189 9D 0 -0.10317 -0.16265 0.00000 0.29254 0.19656
|
|
190 9D+1 -0.28552 -0.03355 0.18531 0.02950 0.52230
|
|
191 9D-1 0.25220 0.01937 0.32096 -0.01703 -0.30155
|
|
192 9D+2 0.19388 0.07443 0.61268 -0.12587 -0.00640
|
|
193 9D-2 0.14952 -0.12892 0.35373 0.21801 0.01108
|
|
194 10F 0 -0.04949 0.08629 0.00000 0.15438 0.14173
|
|
195 10F+1 -0.07289 -0.00311 -0.04661 -0.12324 0.09197
|
|
196 10F-1 -0.11224 0.00180 -0.08072 0.07115 -0.05310
|
|
197 10F+2 0.02434 0.13523 -0.14285 0.07026 -0.05557
|
|
198 10F-2 -0.18118 -0.23423 -0.08247 -0.12170 0.09626
|
|
199 10F+3 -0.10306 0.00000 0.03354 0.00000 0.00000
|
|
200 10F-3 -0.09851 0.06134 0.00000 0.01717 -0.00957
|
|
201 6 H 1S 0.16692 -0.03696 0.00000 -0.12346 0.09007
|
|
202 2S 0.45247 -1.26836 0.00000 0.87866 -0.57750
|
|
203 3S 1.39387 0.00600 0.00000 -0.67557 0.78809
|
|
204 4S -0.26914 0.02543 0.00000 -0.02666 0.13430
|
|
205 5PX 0.00000 0.00000 0.03184 0.00000 0.00000
|
|
206 5PY -0.09478 0.02240 0.00000 0.13413 -0.00066
|
|
207 5PZ -0.04513 -0.04974 0.00000 0.03586 -0.03710
|
|
208 6PX 0.00000 0.00000 -0.94846 0.00000 0.00000
|
|
209 6PY 0.49187 -0.37253 0.00000 -0.19530 -0.05404
|
|
210 6PZ 0.98096 -0.25252 0.00000 0.28411 0.38212
|
|
211 7PX 0.00000 0.00000 -0.54060 0.00000 0.00000
|
|
212 7PY 0.44891 0.28286 0.00000 -0.38231 0.22158
|
|
213 7PZ 0.44956 -0.09731 0.00000 0.02391 0.71554
|
|
214 8D 0 -0.05420 0.01857 0.00000 -0.07048 -0.01629
|
|
215 8D+1 0.00000 0.00000 -0.02446 0.00000 0.00000
|
|
216 8D-1 0.02494 -0.07902 0.00000 0.00921 -0.06091
|
|
217 8D+2 -0.09322 0.06438 0.00000 -0.07792 0.00406
|
|
218 8D-2 0.00000 0.00000 0.13466 0.00000 0.00000
|
|
219 9D 0 0.20634 -0.16265 0.00000 0.29254 0.19656
|
|
220 9D+1 0.00000 0.00000 -0.37061 0.00000 0.00000
|
|
221 9D-1 0.74674 -0.03874 0.00000 0.03406 0.60310
|
|
222 9D+2 -0.06510 -0.14887 0.00000 0.25173 0.01279
|
|
223 9D-2 0.00000 0.00000 -0.70746 0.00000 0.00000
|
|
224 10F 0 -0.09898 -0.08629 0.00000 -0.15438 -0.14173
|
|
225 10F+1 0.00000 0.00000 -0.09321 0.00000 0.00000
|
|
226 10F-1 -0.01400 0.00360 0.00000 0.14231 -0.10620
|
|
227 10F+2 -0.33814 0.27046 0.00000 0.14052 -0.11115
|
|
228 10F-2 0.00000 0.00000 -0.16495 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 -0.03354 0.00000 0.00000
|
|
230 10F-3 -0.19702 -0.06134 0.00000 -0.01717 0.00957
|
|
231 7 H 1S -0.08346 -0.03696 0.00000 -0.12346 0.09007
|
|
232 2S -0.22623 -1.26836 0.00000 0.87866 -0.57750
|
|
233 3S -0.69693 0.00600 0.00000 -0.67557 0.78809
|
|
234 4S 0.13457 0.02543 0.00000 -0.02666 0.13430
|
|
235 5PX 0.09763 0.01940 -0.01592 0.11616 -0.00058
|
|
236 5PY 0.07433 -0.01120 -0.02757 -0.06707 0.00033
|
|
237 5PZ 0.02257 -0.04974 0.00000 0.03586 -0.03710
|
|
238 6PX -0.19043 -0.32262 0.47423 -0.16913 -0.04680
|
|
239 6PY 0.16204 0.18626 0.82139 0.09765 0.02702
|
|
240 6PZ -0.49048 -0.25252 0.00000 0.28411 0.38212
|
|
241 7PX -0.08111 0.24497 0.27030 -0.33109 0.19189
|
|
242 7PY 0.30843 -0.14143 0.46817 0.19116 -0.11079
|
|
243 7PZ -0.22478 -0.09731 0.00000 0.02391 0.71554
|
|
244 8D 0 0.02710 0.01857 0.00000 -0.07048 -0.01629
|
|
245 8D+1 -0.01068 -0.06843 0.01223 0.00797 -0.05275
|
|
246 8D-1 0.00644 0.03951 0.02118 -0.00460 0.03045
|
|
247 8D+2 -0.00092 -0.03219 -0.11662 0.03896 -0.00203
|
|
248 8D-2 0.05329 0.05576 -0.06733 -0.06748 0.00351
|
|
249 9D 0 -0.10317 -0.16265 0.00000 0.29254 0.19656
|
|
250 9D+1 -0.28552 -0.03355 0.18531 0.02950 0.52230
|
|
251 9D-1 0.25220 0.01937 0.32096 -0.01703 -0.30155
|
|
252 9D+2 0.19388 0.07443 0.61268 -0.12587 -0.00640
|
|
253 9D-2 0.14952 -0.12892 0.35373 0.21801 0.01108
|
|
254 10F 0 0.04949 -0.08629 0.00000 -0.15438 -0.14173
|
|
255 10F+1 0.07289 0.00311 0.04661 0.12324 -0.09197
|
|
256 10F-1 0.11224 -0.00180 0.08072 -0.07115 0.05310
|
|
257 10F+2 -0.02434 -0.13523 0.14285 -0.07026 0.05557
|
|
258 10F-2 0.18118 0.23423 0.08247 0.12170 -0.09626
|
|
259 10F+3 0.10306 0.00000 -0.03354 0.00000 0.00000
|
|
260 10F-3 0.09851 -0.06134 0.00000 -0.01717 0.00957
|
|
261 8 H 1S -0.08346 -0.03696 0.00000 -0.12346 0.09007
|
|
262 2S -0.22623 -1.26836 0.00000 0.87866 -0.57750
|
|
263 3S -0.69693 0.00600 0.00000 -0.67557 0.78809
|
|
264 4S 0.13457 0.02543 0.00000 -0.02666 0.13430
|
|
265 5PX -0.09763 -0.01940 -0.01592 -0.11616 0.00058
|
|
266 5PY 0.07433 -0.01120 0.02757 -0.06707 0.00033
|
|
267 5PZ 0.02257 -0.04974 0.00000 0.03586 -0.03710
|
|
268 6PX 0.19043 0.32262 0.47423 0.16913 0.04680
|
|
269 6PY 0.16204 0.18626 -0.82139 0.09765 0.02702
|
|
270 6PZ -0.49048 -0.25252 0.00000 0.28411 0.38212
|
|
271 7PX 0.08111 -0.24497 0.27030 0.33109 -0.19189
|
|
272 7PY 0.30843 -0.14143 -0.46817 0.19116 -0.11079
|
|
273 7PZ -0.22478 -0.09731 0.00000 0.02391 0.71554
|
|
274 8D 0 0.02710 0.01857 0.00000 -0.07048 -0.01629
|
|
275 8D+1 0.01068 0.06843 0.01223 -0.00797 0.05275
|
|
276 8D-1 0.00644 0.03951 -0.02118 -0.00460 0.03045
|
|
277 8D+2 -0.00092 -0.03219 0.11662 0.03896 -0.00203
|
|
278 8D-2 -0.05329 -0.05576 -0.06733 0.06748 -0.00351
|
|
279 9D 0 -0.10317 -0.16265 0.00000 0.29254 0.19656
|
|
280 9D+1 0.28552 0.03355 0.18531 -0.02950 -0.52230
|
|
281 9D-1 0.25220 0.01937 -0.32096 -0.01703 -0.30155
|
|
282 9D+2 0.19388 0.07443 -0.61268 -0.12587 -0.00640
|
|
283 9D-2 -0.14952 0.12892 0.35373 -0.21801 -0.01108
|
|
284 10F 0 0.04949 -0.08629 0.00000 -0.15438 -0.14173
|
|
285 10F+1 -0.07289 -0.00311 0.04661 -0.12324 0.09197
|
|
286 10F-1 0.11224 -0.00180 -0.08072 -0.07115 0.05310
|
|
287 10F+2 -0.02434 -0.13523 -0.14285 -0.07026 0.05557
|
|
288 10F-2 -0.18118 -0.23423 0.08247 -0.12170 0.09626
|
|
289 10F+3 -0.10306 0.00000 -0.03354 0.00000 0.00000
|
|
290 10F-3 0.09851 -0.06134 0.00000 -0.01717 0.00957
|
|
186 187 188 189 190
|
|
(EU)--V (EU)--V (A2U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 6.75737 6.75737 6.77417 6.82033 6.82033
|
|
1 1 C 1S 0.00000 0.00000 -0.01030 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.04545 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.86909 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 7.13567 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 4.34027 0.00000 0.00000
|
|
6 6PX 0.00000 0.28929 0.00000 0.14409 0.00000
|
|
7 6PY 0.28929 0.00000 0.00000 0.00000 -0.14409
|
|
8 6PZ 0.00000 0.00000 -0.47895 0.00000 0.00000
|
|
9 7PX 0.00000 -0.57909 0.00000 -0.47230 0.00000
|
|
10 7PY -0.57909 0.00000 0.00000 0.00000 0.47230
|
|
11 7PZ 0.00000 0.00000 1.04350 0.00000 0.00000
|
|
12 8PX 0.00000 2.10327 0.00000 0.57899 0.00000
|
|
13 8PY 2.10327 0.00000 0.00000 0.00000 -0.57899
|
|
14 8PZ 0.00000 0.00000 -1.21335 0.00000 0.00000
|
|
15 9PX 0.00000 -0.05575 0.00000 -0.11408 0.00000
|
|
16 9PY -0.05575 0.00000 0.00000 0.00000 0.11408
|
|
17 9PZ 0.00000 0.00000 -1.00403 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.32725 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.27757 0.00000 -0.40175 0.00000
|
|
20 10D-1 -0.27757 0.00000 0.00000 0.00000 0.40175
|
|
21 10D+2 0.10096 0.00000 0.00000 0.00000 -0.18588
|
|
22 10D-2 0.00000 0.10096 0.00000 0.18588 0.00000
|
|
23 11D 0 0.00000 0.00000 0.14690 0.00000 0.00000
|
|
24 11D+1 0.00000 1.19351 0.00000 0.49914 0.00000
|
|
25 11D-1 1.19351 0.00000 0.00000 0.00000 -0.49914
|
|
26 11D+2 -0.16713 0.00000 0.00000 0.00000 0.47220
|
|
27 11D-2 0.00000 -0.16713 0.00000 -0.47220 0.00000
|
|
28 12D 0 0.00000 0.00000 0.77768 0.00000 0.00000
|
|
29 12D+1 0.00000 0.67339 0.00000 -0.11869 0.00000
|
|
30 12D-1 0.67339 0.00000 0.00000 0.00000 0.11869
|
|
31 12D+2 -0.56218 0.00000 0.00000 0.00000 0.42674
|
|
32 12D-2 0.00000 -0.56218 0.00000 -0.42674 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.29500 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.28657 0.00000 0.35149 0.00000
|
|
35 13F-1 -0.28657 0.00000 0.00000 0.00000 -0.35149
|
|
36 13F+2 0.00008 0.00000 0.00000 0.00000 -0.32428
|
|
37 13F-2 0.00000 0.00008 0.00000 0.32428 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.32671 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.24086 0.00000 0.00000
|
|
41 14F+1 0.00000 0.69812 0.00000 0.22190 0.00000
|
|
42 14F-1 0.69812 0.00000 0.00000 0.00000 -0.22190
|
|
43 14F+2 -0.99803 0.00000 0.00000 0.00000 0.90213
|
|
44 14F-2 0.00000 -0.99803 0.00000 -0.90213 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.01363 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00108 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.28944 0.00000 -0.31000 0.00000
|
|
49 15G-1 -0.28944 0.00000 0.00000 0.00000 0.31000
|
|
50 15G+2 0.07789 0.00000 0.00000 0.00000 0.30516
|
|
51 15G-2 0.00000 0.07789 0.00000 -0.30516 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.24353 0.00000 0.00000
|
|
54 15G+4 0.17181 0.00000 0.00000 0.00000 -0.18243
|
|
55 15G-4 0.00000 -0.17181 0.00000 -0.18243 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.01030 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.04545 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.86909 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 -7.13567 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 -4.34027 0.00000 0.00000
|
|
61 6PX 0.00000 0.28929 0.00000 -0.14409 0.00000
|
|
62 6PY 0.28929 0.00000 0.00000 0.00000 0.14409
|
|
63 6PZ 0.00000 0.00000 -0.47895 0.00000 0.00000
|
|
64 7PX 0.00000 -0.57909 0.00000 0.47230 0.00000
|
|
65 7PY -0.57909 0.00000 0.00000 0.00000 -0.47230
|
|
66 7PZ 0.00000 0.00000 1.04350 0.00000 0.00000
|
|
67 8PX 0.00000 2.10327 0.00000 -0.57899 0.00000
|
|
68 8PY 2.10327 0.00000 0.00000 0.00000 0.57899
|
|
69 8PZ 0.00000 0.00000 -1.21335 0.00000 0.00000
|
|
70 9PX 0.00000 -0.05575 0.00000 0.11408 0.00000
|
|
71 9PY -0.05575 0.00000 0.00000 0.00000 -0.11408
|
|
72 9PZ 0.00000 0.00000 -1.00403 0.00000 0.00000
|
|
73 10D 0 0.00000 0.00000 0.32725 0.00000 0.00000
|
|
74 10D+1 0.00000 0.27757 0.00000 -0.40175 0.00000
|
|
75 10D-1 0.27757 0.00000 0.00000 0.00000 0.40175
|
|
76 10D+2 -0.10096 0.00000 0.00000 0.00000 -0.18588
|
|
77 10D-2 0.00000 -0.10096 0.00000 0.18588 0.00000
|
|
78 11D 0 0.00000 0.00000 -0.14690 0.00000 0.00000
|
|
79 11D+1 0.00000 -1.19351 0.00000 0.49914 0.00000
|
|
80 11D-1 -1.19351 0.00000 0.00000 0.00000 -0.49914
|
|
81 11D+2 0.16713 0.00000 0.00000 0.00000 0.47220
|
|
82 11D-2 0.00000 0.16713 0.00000 -0.47220 0.00000
|
|
83 12D 0 0.00000 0.00000 -0.77768 0.00000 0.00000
|
|
84 12D+1 0.00000 -0.67339 0.00000 -0.11869 0.00000
|
|
85 12D-1 -0.67339 0.00000 0.00000 0.00000 0.11869
|
|
86 12D+2 0.56218 0.00000 0.00000 0.00000 0.42674
|
|
87 12D-2 0.00000 0.56218 0.00000 -0.42674 0.00000
|
|
88 13F 0 0.00000 0.00000 -0.29500 0.00000 0.00000
|
|
89 13F+1 0.00000 -0.28657 0.00000 -0.35149 0.00000
|
|
90 13F-1 -0.28657 0.00000 0.00000 0.00000 0.35149
|
|
91 13F+2 0.00008 0.00000 0.00000 0.00000 0.32428
|
|
92 13F-2 0.00000 0.00008 0.00000 -0.32428 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 -0.32671 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 -0.24086 0.00000 0.00000
|
|
96 14F+1 0.00000 0.69812 0.00000 -0.22190 0.00000
|
|
97 14F-1 0.69812 0.00000 0.00000 0.00000 0.22190
|
|
98 14F+2 -0.99803 0.00000 0.00000 0.00000 -0.90213
|
|
99 14F-2 0.00000 -0.99803 0.00000 0.90213 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.01363 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 -0.00108 0.00000 0.00000
|
|
103 15G+1 0.00000 0.28944 0.00000 -0.31000 0.00000
|
|
104 15G-1 0.28944 0.00000 0.00000 0.00000 0.31000
|
|
105 15G+2 -0.07789 0.00000 0.00000 0.00000 0.30516
|
|
106 15G-2 0.00000 -0.07789 0.00000 -0.30516 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.24353 0.00000 0.00000
|
|
109 15G+4 -0.17181 0.00000 0.00000 0.00000 -0.18243
|
|
110 15G-4 0.00000 0.17181 0.00000 -0.18243 0.00000
|
|
111 3 H 1S 0.13501 0.00000 -0.14498 0.00000 -0.12649
|
|
112 2S -1.08756 0.00000 -0.05618 0.00000 1.14669
|
|
113 3S -1.46037 0.00000 -2.03111 0.00000 -0.60323
|
|
114 4S 0.12230 0.00000 -0.01445 0.00000 -0.06312
|
|
115 5PX 0.00000 0.04386 0.00000 0.08437 0.00000
|
|
116 5PY 0.02702 0.00000 -0.23489 0.00000 -0.05375
|
|
117 5PZ -0.19535 0.00000 -0.04383 0.00000 -0.06259
|
|
118 6PX 0.00000 -0.01669 0.00000 0.03902 0.00000
|
|
119 6PY 0.52718 0.00000 0.72333 0.00000 -0.26114
|
|
120 6PZ -0.11893 0.00000 0.20037 0.00000 0.30248
|
|
121 7PX 0.00000 0.07149 0.00000 0.26985 0.00000
|
|
122 7PY 0.52991 0.00000 0.71829 0.00000 0.46944
|
|
123 7PZ -0.38620 0.00000 0.18834 0.00000 0.26734
|
|
124 8D 0 -0.00718 0.00000 -0.01367 0.00000 0.00147
|
|
125 8D+1 0.00000 -0.00323 0.00000 -0.01697 0.00000
|
|
126 8D-1 -0.01744 0.00000 0.01606 0.00000 0.16574
|
|
127 8D+2 0.13066 0.00000 -0.04334 0.00000 -0.11084
|
|
128 8D-2 0.00000 -0.00575 0.00000 0.00773 0.00000
|
|
129 9D 0 0.22593 0.00000 0.13890 0.00000 -0.06998
|
|
130 9D+1 0.00000 0.00826 0.00000 0.09748 0.00000
|
|
131 9D-1 0.35375 0.00000 -0.18639 0.00000 -0.43576
|
|
132 9D+2 0.10814 0.00000 0.30239 0.00000 0.12003
|
|
133 9D-2 0.00000 0.04425 0.00000 -0.12769 0.00000
|
|
134 10F 0 0.04801 0.00000 -0.21729 0.00000 0.02981
|
|
135 10F+1 0.00000 -0.35590 0.00000 -0.12483 0.00000
|
|
136 10F-1 -0.22229 0.00000 0.08307 0.00000 -0.14436
|
|
137 10F+2 0.00175 0.00000 0.06889 0.00000 0.01427
|
|
138 10F-2 0.00000 0.05404 0.00000 -0.04518 0.00000
|
|
139 10F+3 0.00000 0.15139 0.00000 -0.05620 0.00000
|
|
140 10F-3 -0.07206 0.00000 0.00995 0.00000 0.20142
|
|
141 4 H 1S -0.06750 -0.11692 -0.14498 -0.10954 0.06324
|
|
142 2S 0.54378 0.94186 -0.05618 0.99306 -0.57334
|
|
143 3S 0.73019 1.26472 -2.03111 -0.52242 0.30162
|
|
144 4S -0.06115 -0.10591 -0.01445 -0.05466 0.03156
|
|
145 5PX -0.00729 0.03123 0.20342 0.06140 0.01326
|
|
146 5PY 0.03965 -0.00729 0.11745 -0.01326 -0.07671
|
|
147 5PZ 0.09768 0.16918 -0.04383 -0.05420 0.03129
|
|
148 6PX 0.23550 0.39121 -0.62642 0.20561 -0.09618
|
|
149 6PY 0.11928 0.23550 -0.36166 0.09618 -0.09455
|
|
150 6PZ 0.05946 0.10299 0.20037 0.26196 -0.15124
|
|
151 7PX 0.19850 0.41531 -0.62206 -0.28462 0.32012
|
|
152 7PY 0.18610 0.19850 -0.35915 -0.32012 -0.08502
|
|
153 7PZ 0.19310 0.33446 0.18834 0.23153 -0.13367
|
|
154 8D 0 0.00359 0.00622 -0.01367 0.00128 -0.00074
|
|
155 8D+1 -0.00615 -0.01389 -0.01390 -0.12855 0.06442
|
|
156 8D-1 -0.00678 -0.00615 -0.00803 -0.06442 0.05416
|
|
157 8D+2 0.02835 0.05907 0.02167 0.04465 -0.03351
|
|
158 8D-2 0.05907 0.09655 0.03754 0.08506 -0.04465
|
|
159 9D 0 -0.11296 -0.19566 0.13890 -0.06061 0.03499
|
|
160 9D+1 0.14960 0.26738 0.16142 0.35119 -0.14648
|
|
161 9D-1 0.09463 0.14960 0.09319 0.14648 -0.18205
|
|
162 9D+2 0.06022 0.02767 -0.15120 0.00331 0.12577
|
|
163 9D-2 0.02767 0.09217 -0.26188 -0.12195 -0.00331
|
|
164 10F 0 -0.02401 -0.04158 -0.21729 0.02582 -0.01491
|
|
165 10F+1 0.05785 -0.25569 -0.07194 0.07706 -0.11656
|
|
166 10F-1 -0.32250 0.05785 -0.04154 0.11656 0.05753
|
|
167 10F+2 0.04097 -0.02265 -0.03444 0.01339 0.03746
|
|
168 10F-2 -0.02265 0.01482 -0.05966 -0.02200 -0.01339
|
|
169 10F+3 0.13111 -0.07570 0.00000 0.02810 0.04867
|
|
170 10F-3 0.03603 0.06240 0.00995 0.17443 -0.10071
|
|
171 5 H 1S -0.06750 0.11692 -0.14498 0.10954 0.06324
|
|
172 2S 0.54378 -0.94186 -0.05618 -0.99306 -0.57334
|
|
173 3S 0.73019 -1.26472 -2.03111 0.52242 0.30162
|
|
174 4S -0.06115 0.10591 -0.01445 0.05466 0.03156
|
|
175 5PX 0.00729 0.03123 -0.20342 0.06140 -0.01326
|
|
176 5PY 0.03965 0.00729 0.11745 0.01326 -0.07671
|
|
177 5PZ 0.09768 -0.16918 -0.04383 0.05420 0.03129
|
|
178 6PX -0.23550 0.39121 0.62642 0.20561 0.09618
|
|
179 6PY 0.11928 -0.23550 -0.36166 -0.09618 -0.09455
|
|
180 6PZ 0.05946 -0.10299 0.20037 -0.26196 -0.15124
|
|
181 7PX -0.19850 0.41531 0.62206 -0.28462 -0.32012
|
|
182 7PY 0.18610 -0.19850 -0.35915 0.32012 -0.08502
|
|
183 7PZ 0.19310 -0.33446 0.18834 -0.23153 -0.13367
|
|
184 8D 0 0.00359 -0.00622 -0.01367 -0.00128 -0.00074
|
|
185 8D+1 0.00615 -0.01389 0.01390 -0.12855 -0.06442
|
|
186 8D-1 -0.00678 0.00615 -0.00803 0.06442 0.05416
|
|
187 8D+2 0.02835 -0.05907 0.02167 -0.04465 -0.03351
|
|
188 8D-2 -0.05907 0.09655 -0.03754 0.08506 0.04465
|
|
189 9D 0 -0.11296 0.19566 0.13890 0.06061 0.03499
|
|
190 9D+1 -0.14960 0.26738 -0.16142 0.35119 0.14648
|
|
191 9D-1 0.09463 -0.14960 0.09319 -0.14648 -0.18205
|
|
192 9D+2 0.06022 -0.02767 -0.15120 -0.00331 0.12577
|
|
193 9D-2 -0.02767 0.09217 0.26188 -0.12195 0.00331
|
|
194 10F 0 -0.02401 0.04158 -0.21729 -0.02582 -0.01491
|
|
195 10F+1 -0.05785 -0.25569 0.07194 0.07706 0.11656
|
|
196 10F-1 -0.32250 -0.05785 -0.04154 -0.11656 0.05753
|
|
197 10F+2 0.04097 0.02265 -0.03444 -0.01339 0.03746
|
|
198 10F-2 0.02265 0.01482 0.05966 -0.02200 0.01339
|
|
199 10F+3 -0.13111 -0.07570 0.00000 0.02810 -0.04867
|
|
200 10F-3 0.03603 -0.06240 0.00995 -0.17443 -0.10071
|
|
201 6 H 1S -0.13501 0.00000 0.14498 0.00000 -0.12649
|
|
202 2S 1.08756 0.00000 0.05618 0.00000 1.14669
|
|
203 3S 1.46037 0.00000 2.03111 0.00000 -0.60323
|
|
204 4S -0.12230 0.00000 0.01445 0.00000 -0.06312
|
|
205 5PX 0.00000 0.04386 0.00000 -0.08437 0.00000
|
|
206 5PY 0.02702 0.00000 -0.23489 0.00000 0.05375
|
|
207 5PZ -0.19535 0.00000 -0.04383 0.00000 0.06259
|
|
208 6PX 0.00000 -0.01669 0.00000 -0.03902 0.00000
|
|
209 6PY 0.52718 0.00000 0.72333 0.00000 0.26114
|
|
210 6PZ -0.11893 0.00000 0.20037 0.00000 -0.30248
|
|
211 7PX 0.00000 0.07149 0.00000 -0.26985 0.00000
|
|
212 7PY 0.52991 0.00000 0.71829 0.00000 -0.46944
|
|
213 7PZ -0.38620 0.00000 0.18834 0.00000 -0.26734
|
|
214 8D 0 0.00718 0.00000 0.01367 0.00000 0.00147
|
|
215 8D+1 0.00000 0.00323 0.00000 -0.01697 0.00000
|
|
216 8D-1 0.01744 0.00000 -0.01606 0.00000 0.16574
|
|
217 8D+2 -0.13066 0.00000 0.04334 0.00000 -0.11084
|
|
218 8D-2 0.00000 0.00575 0.00000 0.00773 0.00000
|
|
219 9D 0 -0.22593 0.00000 -0.13890 0.00000 -0.06998
|
|
220 9D+1 0.00000 -0.00826 0.00000 0.09748 0.00000
|
|
221 9D-1 -0.35375 0.00000 0.18639 0.00000 -0.43576
|
|
222 9D+2 -0.10814 0.00000 -0.30239 0.00000 0.12003
|
|
223 9D-2 0.00000 -0.04425 0.00000 -0.12769 0.00000
|
|
224 10F 0 0.04801 0.00000 -0.21729 0.00000 -0.02981
|
|
225 10F+1 0.00000 -0.35590 0.00000 0.12483 0.00000
|
|
226 10F-1 -0.22229 0.00000 0.08307 0.00000 0.14436
|
|
227 10F+2 0.00175 0.00000 0.06889 0.00000 -0.01427
|
|
228 10F-2 0.00000 0.05404 0.00000 0.04518 0.00000
|
|
229 10F+3 0.00000 0.15139 0.00000 0.05620 0.00000
|
|
230 10F-3 -0.07206 0.00000 0.00995 0.00000 -0.20142
|
|
231 7 H 1S 0.06750 -0.11692 0.14498 0.10954 0.06324
|
|
232 2S -0.54378 0.94186 0.05618 -0.99306 -0.57334
|
|
233 3S -0.73019 1.26472 2.03111 0.52242 0.30162
|
|
234 4S 0.06115 -0.10591 0.01445 0.05466 0.03156
|
|
235 5PX 0.00729 0.03123 -0.20342 -0.06140 0.01326
|
|
236 5PY 0.03965 0.00729 0.11745 -0.01326 0.07671
|
|
237 5PZ 0.09768 -0.16918 -0.04383 -0.05420 -0.03129
|
|
238 6PX -0.23550 0.39121 0.62642 -0.20561 -0.09618
|
|
239 6PY 0.11928 -0.23550 -0.36166 0.09618 0.09455
|
|
240 6PZ 0.05946 -0.10299 0.20037 0.26196 0.15124
|
|
241 7PX -0.19850 0.41531 0.62206 0.28462 0.32012
|
|
242 7PY 0.18610 -0.19850 -0.35915 -0.32012 0.08502
|
|
243 7PZ 0.19310 -0.33446 0.18834 0.23153 0.13367
|
|
244 8D 0 -0.00359 0.00622 0.01367 -0.00128 -0.00074
|
|
245 8D+1 -0.00615 0.01389 -0.01390 -0.12855 -0.06442
|
|
246 8D-1 0.00678 -0.00615 0.00803 0.06442 0.05416
|
|
247 8D+2 -0.02835 0.05907 -0.02167 -0.04465 -0.03351
|
|
248 8D-2 0.05907 -0.09655 0.03754 0.08506 0.04465
|
|
249 9D 0 0.11296 -0.19566 -0.13890 0.06061 0.03499
|
|
250 9D+1 0.14960 -0.26738 0.16142 0.35119 0.14648
|
|
251 9D-1 -0.09463 0.14960 -0.09319 -0.14648 -0.18205
|
|
252 9D+2 -0.06022 0.02767 0.15120 -0.00331 0.12577
|
|
253 9D-2 0.02767 -0.09217 -0.26188 -0.12195 0.00331
|
|
254 10F 0 -0.02401 0.04158 -0.21729 0.02582 0.01491
|
|
255 10F+1 -0.05785 -0.25569 0.07194 -0.07706 -0.11656
|
|
256 10F-1 -0.32250 -0.05785 -0.04154 0.11656 -0.05753
|
|
257 10F+2 0.04097 0.02265 -0.03444 0.01339 -0.03746
|
|
258 10F-2 0.02265 0.01482 0.05966 0.02200 -0.01339
|
|
259 10F+3 -0.13111 -0.07570 0.00000 -0.02810 0.04867
|
|
260 10F-3 0.03603 -0.06240 0.00995 0.17443 0.10071
|
|
261 8 H 1S 0.06750 0.11692 0.14498 -0.10954 0.06324
|
|
262 2S -0.54378 -0.94186 0.05618 0.99306 -0.57334
|
|
263 3S -0.73019 -1.26472 2.03111 -0.52242 0.30162
|
|
264 4S 0.06115 0.10591 0.01445 -0.05466 0.03156
|
|
265 5PX -0.00729 0.03123 0.20342 -0.06140 -0.01326
|
|
266 5PY 0.03965 -0.00729 0.11745 0.01326 0.07671
|
|
267 5PZ 0.09768 0.16918 -0.04383 0.05420 -0.03129
|
|
268 6PX 0.23550 0.39121 -0.62642 -0.20561 0.09618
|
|
269 6PY 0.11928 0.23550 -0.36166 -0.09618 0.09455
|
|
270 6PZ 0.05946 0.10299 0.20037 -0.26196 0.15124
|
|
271 7PX 0.19850 0.41531 -0.62206 0.28462 -0.32012
|
|
272 7PY 0.18610 0.19850 -0.35915 0.32012 0.08502
|
|
273 7PZ 0.19310 0.33446 0.18834 -0.23153 0.13367
|
|
274 8D 0 -0.00359 -0.00622 0.01367 0.00128 -0.00074
|
|
275 8D+1 0.00615 0.01389 0.01390 -0.12855 0.06442
|
|
276 8D-1 0.00678 0.00615 0.00803 -0.06442 0.05416
|
|
277 8D+2 -0.02835 -0.05907 -0.02167 0.04465 -0.03351
|
|
278 8D-2 -0.05907 -0.09655 -0.03754 0.08506 -0.04465
|
|
279 9D 0 0.11296 0.19566 -0.13890 -0.06061 0.03499
|
|
280 9D+1 -0.14960 -0.26738 -0.16142 0.35119 -0.14648
|
|
281 9D-1 -0.09463 -0.14960 -0.09319 0.14648 -0.18205
|
|
282 9D+2 -0.06022 -0.02767 0.15120 0.00331 0.12577
|
|
283 9D-2 -0.02767 -0.09217 0.26188 -0.12195 -0.00331
|
|
284 10F 0 -0.02401 -0.04158 -0.21729 -0.02582 0.01491
|
|
285 10F+1 0.05785 -0.25569 -0.07194 -0.07706 0.11656
|
|
286 10F-1 -0.32250 0.05785 -0.04154 -0.11656 -0.05753
|
|
287 10F+2 0.04097 -0.02265 -0.03444 -0.01339 -0.03746
|
|
288 10F-2 -0.02265 0.01482 -0.05966 0.02200 0.01339
|
|
289 10F+3 0.13111 -0.07570 0.00000 -0.02810 -0.04867
|
|
290 10F-3 0.03603 0.06240 0.00995 -0.17443 0.10071
|
|
191 192 193 194 195
|
|
(EU)--V (EU)--V (EU)--V (EU)--V (A1U)--V
|
|
Eigenvalues -- 7.02364 7.02364 7.06833 7.06833 7.10252
|
|
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 -0.30162 0.05510 0.00000 0.00000
|
|
7 6PY -0.30162 0.00000 0.00000 0.05510 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.34878 -0.23956 0.00000 0.00000
|
|
10 7PY 0.34878 0.00000 0.00000 -0.23956 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 2.55003 0.28692 0.00000 0.00000
|
|
13 8PY 2.55003 0.00000 0.00000 0.28692 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.47718 0.05822 0.00000 0.00000
|
|
16 9PY 0.47718 0.00000 0.00000 0.05822 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 -0.36420 -0.52591 0.00000 0.00000
|
|
20 10D-1 -0.36420 0.00000 0.00000 -0.52591 0.00000
|
|
21 10D+2 -0.36365 0.00000 0.00000 -0.57040 0.00000
|
|
22 10D-2 0.00000 -0.36365 -0.57040 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.08217 1.48801 0.00000 0.00000
|
|
25 11D-1 0.08217 0.00000 0.00000 1.48801 0.00000
|
|
26 11D+2 0.43256 0.00000 0.00000 1.48284 0.00000
|
|
27 11D-2 0.00000 0.43256 1.48284 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.39094 0.42108 0.00000 0.00000
|
|
30 12D-1 0.39094 0.00000 0.00000 0.42108 0.00000
|
|
31 12D+2 -1.07089 0.00000 0.00000 0.50396 0.00000
|
|
32 12D-2 0.00000 -1.07089 0.50396 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.34150 0.05310 0.00000 0.00000
|
|
35 13F-1 0.34150 0.00000 0.00000 0.05310 0.00000
|
|
36 13F+2 0.07834 0.00000 0.00000 0.09723 0.00000
|
|
37 13F-2 0.00000 0.07834 0.09723 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00604
|
|
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 -0.97273 0.89132 0.00000 0.00000
|
|
42 14F-1 -0.97273 0.00000 0.00000 0.89132 0.00000
|
|
43 14F+2 -0.16709 0.00000 0.00000 0.06302 0.00000
|
|
44 14F-2 0.00000 -0.16709 0.06302 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.31359
|
|
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 -0.05081 -0.21351 0.00000 0.00000
|
|
49 15G-1 -0.05081 0.00000 0.00000 -0.21351 0.00000
|
|
50 15G+2 0.47663 0.00000 0.00000 -0.60988 0.00000
|
|
51 15G-2 0.00000 0.47663 -0.60988 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.61297
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.35680 0.00000 0.00000 -0.05074 0.00000
|
|
55 15G-4 0.00000 -0.35680 0.05074 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 -0.30162 0.05510 0.00000 0.00000
|
|
62 6PY -0.30162 0.00000 0.00000 0.05510 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 7PX 0.00000 0.34878 -0.23956 0.00000 0.00000
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65 7PY 0.34878 0.00000 0.00000 -0.23956 0.00000
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66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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67 8PX 0.00000 2.55003 0.28692 0.00000 0.00000
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68 8PY 2.55003 0.00000 0.00000 0.28692 0.00000
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69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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70 9PX 0.00000 0.47718 0.05822 0.00000 0.00000
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71 9PY 0.47718 0.00000 0.00000 0.05822 0.00000
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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 0.00000 0.36420 0.52591 0.00000 0.00000
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75 10D-1 0.36420 0.00000 0.00000 0.52591 0.00000
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76 10D+2 0.36365 0.00000 0.00000 0.57040 0.00000
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77 10D-2 0.00000 0.36365 0.57040 0.00000 0.00000
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78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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79 11D+1 0.00000 -0.08217 -1.48801 0.00000 0.00000
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80 11D-1 -0.08217 0.00000 0.00000 -1.48801 0.00000
|
|
81 11D+2 -0.43256 0.00000 0.00000 -1.48284 0.00000
|
|
82 11D-2 0.00000 -0.43256 -1.48284 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 -0.39094 -0.42108 0.00000 0.00000
|
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85 12D-1 -0.39094 0.00000 0.00000 -0.42108 0.00000
|
|
86 12D+2 1.07089 0.00000 0.00000 -0.50396 0.00000
|
|
87 12D-2 0.00000 1.07089 -0.50396 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 13F+1 0.00000 0.34150 0.05310 0.00000 0.00000
|
|
90 13F-1 0.34150 0.00000 0.00000 0.05310 0.00000
|
|
91 13F+2 0.07834 0.00000 0.00000 0.09723 0.00000
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|
92 13F-2 0.00000 0.07834 0.09723 0.00000 0.00000
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93 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00604
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 -0.97273 0.89132 0.00000 0.00000
|
|
97 14F-1 -0.97273 0.00000 0.00000 0.89132 0.00000
|
|
98 14F+2 -0.16709 0.00000 0.00000 0.06302 0.00000
|
|
99 14F-2 0.00000 -0.16709 0.06302 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.31359
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.05081 0.21351 0.00000 0.00000
|
|
104 15G-1 0.05081 0.00000 0.00000 0.21351 0.00000
|
|
105 15G+2 -0.47663 0.00000 0.00000 0.60988 0.00000
|
|
106 15G-2 0.00000 -0.47663 0.60988 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 -0.61297
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 -0.35680 0.00000 0.00000 0.05074 0.00000
|
|
110 15G-4 0.00000 0.35680 -0.05074 0.00000 0.00000
|
|
111 3 H 1S -0.08677 0.00000 0.00000 0.06863 0.00000
|
|
112 2S -0.41649 0.00000 0.00000 0.11339 0.00000
|
|
113 3S -2.14693 0.00000 0.00000 0.09067 0.00000
|
|
114 4S -0.15463 0.00000 0.00000 -0.06687 0.00000
|
|
115 5PX 0.00000 -0.01795 -0.19294 0.00000 -0.05843
|
|
116 5PY -0.08028 0.00000 0.00000 0.12526 0.00000
|
|
117 5PZ -0.15143 0.00000 0.00000 -0.01899 0.00000
|
|
118 6PX 0.00000 -0.27389 -0.22540 0.00000 0.30116
|
|
119 6PY 0.13785 0.00000 0.00000 0.06487 0.00000
|
|
120 6PZ 0.62308 0.00000 0.00000 -0.76418 0.00000
|
|
121 7PX 0.00000 -0.09918 -0.58027 0.00000 0.13282
|
|
122 7PY 0.29827 0.00000 0.00000 0.28513 0.00000
|
|
123 7PZ 0.44589 0.00000 0.00000 -0.61607 0.00000
|
|
124 8D 0 0.09837 0.00000 0.00000 -0.07285 0.00000
|
|
125 8D+1 0.00000 0.06953 -0.07940 0.00000 0.04916
|
|
126 8D-1 0.00849 0.00000 0.00000 -0.03678 0.00000
|
|
127 8D+2 -0.01459 0.00000 0.00000 -0.03279 0.00000
|
|
128 8D-2 0.00000 -0.06037 -0.00434 0.00000 -0.02738
|
|
129 9D 0 -0.14652 0.00000 0.00000 0.51910 0.00000
|
|
130 9D+1 0.00000 0.20148 0.13592 0.00000 0.01335
|
|
131 9D-1 -0.30050 0.00000 0.00000 0.66049 0.00000
|
|
132 9D+2 -0.17022 0.00000 0.00000 0.24851 0.00000
|
|
133 9D-2 0.00000 0.29921 0.54458 0.00000 -0.27711
|
|
134 10F 0 -0.17636 0.00000 0.00000 0.06306 0.00000
|
|
135 10F+1 0.00000 -0.11342 0.13817 0.00000 -0.31772
|
|
136 10F-1 0.03480 0.00000 0.00000 -0.24212 0.00000
|
|
137 10F+2 0.00085 0.00000 0.00000 0.06074 0.00000
|
|
138 10F-2 0.00000 -0.08619 -0.03896 0.00000 -0.24377
|
|
139 10F+3 0.00000 -0.02224 0.15523 0.00000 -0.23323
|
|
140 10F-3 0.14040 0.00000 0.00000 0.03934 0.00000
|
|
141 4 H 1S 0.04339 0.07515 -0.05943 -0.03431 0.00000
|
|
142 2S 0.20824 0.36069 -0.09820 -0.05670 0.00000
|
|
143 3S 1.07347 1.85930 -0.07853 -0.04534 0.00000
|
|
144 4S 0.07732 0.13392 0.05791 0.03344 0.00000
|
|
145 5PX -0.02699 -0.06469 0.04571 0.13779 0.02921
|
|
146 5PY -0.03353 -0.02699 0.13779 -0.11339 -0.05060
|
|
147 5PZ 0.07571 0.13114 0.01645 0.00950 0.00000
|
|
148 6PX 0.17829 0.03491 -0.00770 0.12569 -0.15058
|
|
149 6PY -0.17095 0.17829 0.12569 -0.15283 0.26081
|
|
150 6PZ -0.31154 -0.53960 0.66180 0.38209 0.00000
|
|
151 7PX 0.17210 0.19891 0.06878 0.37473 -0.06641
|
|
152 7PY 0.00018 0.17210 0.37473 -0.36392 0.11503
|
|
153 7PZ -0.22294 -0.38615 0.53354 0.30804 0.00000
|
|
154 8D 0 -0.04918 -0.08519 0.06309 0.03643 0.00000
|
|
155 8D+1 -0.02643 0.02375 -0.04743 0.01846 -0.02458
|
|
156 8D-1 0.05427 -0.02643 0.01846 -0.06875 0.04258
|
|
157 8D+2 -0.04892 0.01982 -0.01232 -0.01146 -0.02371
|
|
158 8D-2 0.01982 -0.02603 -0.02568 -0.01232 0.01369
|
|
159 9D 0 0.07326 0.12689 -0.44956 -0.25955 0.00000
|
|
160 9D+1 -0.21736 -0.17500 0.52935 0.22715 -0.00667
|
|
161 9D-1 0.07598 -0.21736 0.22715 0.26706 0.01156
|
|
162 9D+2 0.18185 -0.20327 -0.12820 0.47056 -0.23998
|
|
163 9D-2 -0.20327 -0.05287 0.32253 -0.12820 0.13856
|
|
164 10F 0 0.08818 0.15273 -0.05461 -0.03153 0.00000
|
|
165 10F+1 0.06418 -0.00226 -0.14704 -0.16467 0.15886
|
|
166 10F-1 -0.07636 0.06418 -0.16467 0.04310 -0.27515
|
|
167 10F+2 -0.06443 0.03769 0.04317 -0.01404 -0.21111
|
|
168 10F-2 0.03769 -0.02091 0.03582 0.04317 0.12189
|
|
169 10F+3 -0.01926 0.01112 -0.07762 0.13444 -0.23323
|
|
170 10F-3 -0.07020 -0.12159 -0.03407 -0.01967 0.00000
|
|
171 5 H 1S 0.04339 -0.07515 0.05943 -0.03431 0.00000
|
|
172 2S 0.20824 -0.36069 0.09820 -0.05670 0.00000
|
|
173 3S 1.07347 -1.85930 0.07853 -0.04534 0.00000
|
|
174 4S 0.07732 -0.13392 -0.05791 0.03344 0.00000
|
|
175 5PX 0.02699 -0.06469 0.04571 -0.13779 0.02921
|
|
176 5PY -0.03353 0.02699 -0.13779 -0.11339 0.05060
|
|
177 5PZ 0.07571 -0.13114 -0.01645 0.00950 0.00000
|
|
178 6PX -0.17829 0.03491 -0.00770 -0.12569 -0.15058
|
|
179 6PY -0.17095 -0.17829 -0.12569 -0.15283 -0.26081
|
|
180 6PZ -0.31154 0.53960 -0.66180 0.38209 0.00000
|
|
181 7PX -0.17210 0.19891 0.06878 -0.37473 -0.06641
|
|
182 7PY 0.00018 -0.17210 -0.37473 -0.36392 -0.11503
|
|
183 7PZ -0.22294 0.38615 -0.53354 0.30804 0.00000
|
|
184 8D 0 -0.04918 0.08519 -0.06309 0.03643 0.00000
|
|
185 8D+1 0.02643 0.02375 -0.04743 -0.01846 -0.02458
|
|
186 8D-1 0.05427 0.02643 -0.01846 -0.06875 -0.04258
|
|
187 8D+2 -0.04892 -0.01982 0.01232 -0.01146 0.02371
|
|
188 8D-2 -0.01982 -0.02603 -0.02568 0.01232 0.01369
|
|
189 9D 0 0.07326 -0.12689 0.44956 -0.25955 0.00000
|
|
190 9D+1 0.21736 -0.17500 0.52935 -0.22715 -0.00667
|
|
191 9D-1 0.07598 0.21736 -0.22715 0.26706 -0.01156
|
|
192 9D+2 0.18185 0.20327 0.12820 0.47056 0.23998
|
|
193 9D-2 0.20327 -0.05287 0.32253 0.12820 0.13856
|
|
194 10F 0 0.08818 -0.15273 0.05461 -0.03153 0.00000
|
|
195 10F+1 -0.06418 -0.00226 -0.14704 0.16467 0.15886
|
|
196 10F-1 -0.07636 -0.06418 0.16467 0.04310 0.27515
|
|
197 10F+2 -0.06443 -0.03769 -0.04317 -0.01404 0.21111
|
|
198 10F-2 -0.03769 -0.02091 0.03582 -0.04317 0.12189
|
|
199 10F+3 0.01926 0.01112 -0.07762 -0.13444 -0.23323
|
|
200 10F-3 -0.07020 0.12159 0.03407 -0.01967 0.00000
|
|
201 6 H 1S 0.08677 0.00000 0.00000 -0.06863 0.00000
|
|
202 2S 0.41649 0.00000 0.00000 -0.11339 0.00000
|
|
203 3S 2.14693 0.00000 0.00000 -0.09067 0.00000
|
|
204 4S 0.15463 0.00000 0.00000 0.06687 0.00000
|
|
205 5PX 0.00000 -0.01795 -0.19294 0.00000 -0.05843
|
|
206 5PY -0.08028 0.00000 0.00000 0.12526 0.00000
|
|
207 5PZ -0.15143 0.00000 0.00000 -0.01899 0.00000
|
|
208 6PX 0.00000 -0.27389 -0.22540 0.00000 0.30116
|
|
209 6PY 0.13785 0.00000 0.00000 0.06487 0.00000
|
|
210 6PZ 0.62308 0.00000 0.00000 -0.76418 0.00000
|
|
211 7PX 0.00000 -0.09918 -0.58027 0.00000 0.13282
|
|
212 7PY 0.29827 0.00000 0.00000 0.28513 0.00000
|
|
213 7PZ 0.44589 0.00000 0.00000 -0.61607 0.00000
|
|
214 8D 0 -0.09837 0.00000 0.00000 0.07285 0.00000
|
|
215 8D+1 0.00000 -0.06953 0.07940 0.00000 -0.04916
|
|
216 8D-1 -0.00849 0.00000 0.00000 0.03678 0.00000
|
|
217 8D+2 0.01459 0.00000 0.00000 0.03279 0.00000
|
|
218 8D-2 0.00000 0.06037 0.00434 0.00000 0.02738
|
|
219 9D 0 0.14652 0.00000 0.00000 -0.51910 0.00000
|
|
220 9D+1 0.00000 -0.20148 -0.13592 0.00000 -0.01335
|
|
221 9D-1 0.30050 0.00000 0.00000 -0.66049 0.00000
|
|
222 9D+2 0.17022 0.00000 0.00000 -0.24851 0.00000
|
|
223 9D-2 0.00000 -0.29921 -0.54458 0.00000 0.27711
|
|
224 10F 0 -0.17636 0.00000 0.00000 0.06306 0.00000
|
|
225 10F+1 0.00000 -0.11342 0.13817 0.00000 -0.31772
|
|
226 10F-1 0.03480 0.00000 0.00000 -0.24212 0.00000
|
|
227 10F+2 0.00085 0.00000 0.00000 0.06074 0.00000
|
|
228 10F-2 0.00000 -0.08619 -0.03896 0.00000 -0.24377
|
|
229 10F+3 0.00000 -0.02224 0.15523 0.00000 -0.23323
|
|
230 10F-3 0.14040 0.00000 0.00000 0.03934 0.00000
|
|
231 7 H 1S -0.04339 0.07515 -0.05943 0.03431 0.00000
|
|
232 2S -0.20824 0.36069 -0.09820 0.05670 0.00000
|
|
233 3S -1.07347 1.85930 -0.07853 0.04534 0.00000
|
|
234 4S -0.07732 0.13392 0.05791 -0.03344 0.00000
|
|
235 5PX 0.02699 -0.06469 0.04571 -0.13779 0.02921
|
|
236 5PY -0.03353 0.02699 -0.13779 -0.11339 0.05060
|
|
237 5PZ 0.07571 -0.13114 -0.01645 0.00950 0.00000
|
|
238 6PX -0.17829 0.03491 -0.00770 -0.12569 -0.15058
|
|
239 6PY -0.17095 -0.17829 -0.12569 -0.15283 -0.26081
|
|
240 6PZ -0.31154 0.53960 -0.66180 0.38209 0.00000
|
|
241 7PX -0.17210 0.19891 0.06878 -0.37473 -0.06641
|
|
242 7PY 0.00018 -0.17210 -0.37473 -0.36392 -0.11503
|
|
243 7PZ -0.22294 0.38615 -0.53354 0.30804 0.00000
|
|
244 8D 0 0.04918 -0.08519 0.06309 -0.03643 0.00000
|
|
245 8D+1 -0.02643 -0.02375 0.04743 0.01846 0.02458
|
|
246 8D-1 -0.05427 -0.02643 0.01846 0.06875 0.04258
|
|
247 8D+2 0.04892 0.01982 -0.01232 0.01146 -0.02371
|
|
248 8D-2 0.01982 0.02603 0.02568 -0.01232 -0.01369
|
|
249 9D 0 -0.07326 0.12689 -0.44956 0.25955 0.00000
|
|
250 9D+1 -0.21736 0.17500 -0.52935 0.22715 0.00667
|
|
251 9D-1 -0.07598 -0.21736 0.22715 -0.26706 0.01156
|
|
252 9D+2 -0.18185 -0.20327 -0.12820 -0.47056 -0.23998
|
|
253 9D-2 -0.20327 0.05287 -0.32253 -0.12820 -0.13856
|
|
254 10F 0 0.08818 -0.15273 0.05461 -0.03153 0.00000
|
|
255 10F+1 -0.06418 -0.00226 -0.14704 0.16467 0.15886
|
|
256 10F-1 -0.07636 -0.06418 0.16467 0.04310 0.27515
|
|
257 10F+2 -0.06443 -0.03769 -0.04317 -0.01404 0.21111
|
|
258 10F-2 -0.03769 -0.02091 0.03582 -0.04317 0.12189
|
|
259 10F+3 0.01926 0.01112 -0.07762 -0.13444 -0.23323
|
|
260 10F-3 -0.07020 0.12159 0.03407 -0.01967 0.00000
|
|
261 8 H 1S -0.04339 -0.07515 0.05943 0.03431 0.00000
|
|
262 2S -0.20824 -0.36069 0.09820 0.05670 0.00000
|
|
263 3S -1.07347 -1.85930 0.07853 0.04534 0.00000
|
|
264 4S -0.07732 -0.13392 -0.05791 -0.03344 0.00000
|
|
265 5PX -0.02699 -0.06469 0.04571 0.13779 0.02921
|
|
266 5PY -0.03353 -0.02699 0.13779 -0.11339 -0.05060
|
|
267 5PZ 0.07571 0.13114 0.01645 0.00950 0.00000
|
|
268 6PX 0.17829 0.03491 -0.00770 0.12569 -0.15058
|
|
269 6PY -0.17095 0.17829 0.12569 -0.15283 0.26081
|
|
270 6PZ -0.31154 -0.53960 0.66180 0.38209 0.00000
|
|
271 7PX 0.17210 0.19891 0.06878 0.37473 -0.06641
|
|
272 7PY 0.00018 0.17210 0.37473 -0.36392 0.11503
|
|
273 7PZ -0.22294 -0.38615 0.53354 0.30804 0.00000
|
|
274 8D 0 0.04918 0.08519 -0.06309 -0.03643 0.00000
|
|
275 8D+1 0.02643 -0.02375 0.04743 -0.01846 0.02458
|
|
276 8D-1 -0.05427 0.02643 -0.01846 0.06875 -0.04258
|
|
277 8D+2 0.04892 -0.01982 0.01232 0.01146 0.02371
|
|
278 8D-2 -0.01982 0.02603 0.02568 0.01232 -0.01369
|
|
279 9D 0 -0.07326 -0.12689 0.44956 0.25955 0.00000
|
|
280 9D+1 0.21736 0.17500 -0.52935 -0.22715 0.00667
|
|
281 9D-1 -0.07598 0.21736 -0.22715 -0.26706 -0.01156
|
|
282 9D+2 -0.18185 0.20327 0.12820 -0.47056 0.23998
|
|
283 9D-2 0.20327 0.05287 -0.32253 0.12820 -0.13856
|
|
284 10F 0 0.08818 0.15273 -0.05461 -0.03153 0.00000
|
|
285 10F+1 0.06418 -0.00226 -0.14704 -0.16467 0.15886
|
|
286 10F-1 -0.07636 0.06418 -0.16467 0.04310 -0.27515
|
|
287 10F+2 -0.06443 0.03769 0.04317 -0.01404 -0.21111
|
|
288 10F-2 0.03769 -0.02091 0.03582 0.04317 0.12189
|
|
289 10F+3 -0.01926 0.01112 -0.07762 0.13444 -0.23323
|
|
290 10F-3 -0.07020 -0.12159 -0.03407 -0.01967 0.00000
|
|
196 197 198 199 200
|
|
(A1G)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 7.10347 7.26625 7.26625 7.30505 7.30505
|
|
1 1 C 1S -0.01624 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.06468 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.36895 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 10.37019 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 3.52595 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.42159 0.00000 -0.60299 0.00000
|
|
7 6PY 0.00000 0.00000 0.42159 0.00000 0.60299
|
|
8 6PZ -0.27560 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 1.43009 0.00000 1.26687 0.00000
|
|
10 7PY 0.00000 0.00000 -1.43009 0.00000 -1.26687
|
|
11 7PZ 0.77382 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 1.75783 0.00000 2.23664 0.00000
|
|
13 8PY 0.00000 0.00000 -1.75783 0.00000 -2.23664
|
|
14 8PZ 2.89934 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.61705 0.00000 0.32216 0.00000
|
|
16 9PY 0.00000 0.00000 -0.61705 0.00000 -0.32216
|
|
17 9PZ 0.24777 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.24901 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.17725 0.00000 -0.23529 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.17725 0.00000 0.23529
|
|
21 10D+2 0.00000 0.00000 0.09737 0.00000 0.29465
|
|
22 10D-2 0.00000 -0.09737 0.00000 -0.29465 0.00000
|
|
23 11D 0 -0.95643 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.36432 0.00000 0.56808 0.00000
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277 8D+2 -0.00085 -0.00415 -0.08622 -0.00733 0.06354
|
|
278 8D-2 -0.00147 0.08143 0.00415 -0.07201 0.00733
|
|
279 9D 0 0.20751 -0.05180 0.02991 -0.11115 0.06417
|
|
280 9D+1 0.22627 0.48576 -0.29384 -0.15270 0.14848
|
|
281 9D-1 0.13064 0.29384 -0.14646 -0.14848 -0.01875
|
|
282 9D+2 -0.17562 0.06427 0.56059 -0.02305 -0.44539
|
|
283 9D-2 -0.30419 -0.48638 -0.06427 0.41878 0.02305
|
|
284 10F 0 0.21402 -0.14070 0.08123 0.23468 -0.13550
|
|
285 10F+1 0.01727 -0.03775 0.12049 -0.07860 0.05323
|
|
286 10F-1 0.00997 -0.12049 -0.10138 -0.05323 0.01713
|
|
287 10F+2 0.02269 -0.11643 0.01149 0.05223 0.02273
|
|
288 10F-2 0.03929 -0.14593 0.11643 0.03758 -0.05223
|
|
289 10F+3 0.00000 -0.07086 -0.12273 -0.00013 -0.00023
|
|
290 10F-3 0.03565 0.02720 -0.01571 -0.02886 0.01666
|
|
201 202 203 204 205
|
|
(A2U)--V (A2G)--V (EG)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 7.40789 7.61302 7.61914 7.61914 7.66258
|
|
1 1 C 1S 0.01280 0.00000 0.00000 0.00000 -0.05603
|
|
2 2S -0.02529 0.00000 0.00000 0.00000 0.16451
|
|
3 3S 0.17118 0.00000 0.00000 0.00000 1.59402
|
|
4 4S -0.97583 0.00000 0.00000 0.00000 -0.80819
|
|
5 5S 0.32204 0.00000 0.00000 0.00000 -0.21325
|
|
6 6PX 0.00000 0.00000 0.00000 -0.01802 0.00000
|
|
7 6PY 0.00000 0.00000 -0.01802 0.00000 0.00000
|
|
8 6PZ -0.14537 0.00000 0.00000 0.00000 0.36340
|
|
9 7PX 0.00000 0.00000 0.00000 -0.43622 0.00000
|
|
10 7PY 0.00000 0.00000 -0.43622 0.00000 0.00000
|
|
11 7PZ 0.13406 0.00000 0.00000 0.00000 -0.71526
|
|
12 8PX 0.00000 0.00000 0.00000 2.72395 0.00000
|
|
13 8PY 0.00000 0.00000 2.72395 0.00000 0.00000
|
|
14 8PZ 0.49278 0.00000 0.00000 0.00000 0.73979
|
|
15 9PX 0.00000 0.00000 0.00000 0.01436 0.00000
|
|
16 9PY 0.00000 0.00000 0.01436 0.00000 0.00000
|
|
17 9PZ 0.00624 0.00000 0.00000 0.00000 0.01554
|
|
18 10D 0 -0.64539 0.00000 0.00000 0.00000 0.02590
|
|
19 10D+1 0.00000 0.00000 0.00000 0.16145 0.00000
|
|
20 10D-1 0.00000 0.00000 0.16145 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.42819 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.42819 0.00000
|
|
23 11D 0 1.40412 0.00000 0.00000 0.00000 0.05723
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.57027 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.57027 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.96510 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.96510 0.00000
|
|
28 12D 0 0.58604 0.00000 0.00000 0.00000 -0.01149
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.74242 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.74242 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.80537 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.80537 0.00000
|
|
33 13F 0 0.15518 0.00000 0.00000 0.00000 -0.37899
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.24392 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.24392 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.11982 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.11982 0.00000
|
|
38 13F+3 0.00000 -0.07749 0.00000 0.00000 0.00000
|
|
39 13F-3 0.14489 0.00000 0.00000 0.00000 -0.01510
|
|
40 14F 0 -0.51883 0.00000 0.00000 0.00000 0.31438
|
|
41 14F+1 0.00000 0.00000 0.00000 0.66115 0.00000
|
|
42 14F-1 0.00000 0.00000 0.66115 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.58022 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.58022 0.00000
|
|
45 14F+3 0.00000 0.51203 0.00000 0.00000 0.00000
|
|
46 14F-3 0.72153 0.00000 0.00000 0.00000 0.64236
|
|
47 15G 0 -0.60285 0.00000 0.00000 0.00000 -0.31677
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.41747 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.41747 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.23450 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 -0.23450 0.00000
|
|
52 15G+3 0.00000 0.80543 0.00000 0.00000 0.00000
|
|
53 15G-3 0.08252 0.00000 0.00000 0.00000 -0.02161
|
|
54 15G+4 0.00000 0.00000 -0.06246 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.06246 0.00000
|
|
56 2 C 1S -0.01280 0.00000 0.00000 0.00000 -0.05603
|
|
57 2S 0.02529 0.00000 0.00000 0.00000 0.16451
|
|
58 3S -0.17118 0.00000 0.00000 0.00000 1.59402
|
|
59 4S 0.97583 0.00000 0.00000 0.00000 -0.80819
|
|
60 5S -0.32204 0.00000 0.00000 0.00000 -0.21325
|
|
61 6PX 0.00000 0.00000 0.00000 0.01802 0.00000
|
|
62 6PY 0.00000 0.00000 0.01802 0.00000 0.00000
|
|
63 6PZ -0.14537 0.00000 0.00000 0.00000 -0.36340
|
|
64 7PX 0.00000 0.00000 0.00000 0.43622 0.00000
|
|
65 7PY 0.00000 0.00000 0.43622 0.00000 0.00000
|
|
66 7PZ 0.13406 0.00000 0.00000 0.00000 0.71526
|
|
67 8PX 0.00000 0.00000 0.00000 -2.72395 0.00000
|
|
68 8PY 0.00000 0.00000 -2.72395 0.00000 0.00000
|
|
69 8PZ 0.49278 0.00000 0.00000 0.00000 -0.73979
|
|
70 9PX 0.00000 0.00000 0.00000 -0.01436 0.00000
|
|
71 9PY 0.00000 0.00000 -0.01436 0.00000 0.00000
|
|
72 9PZ 0.00624 0.00000 0.00000 0.00000 -0.01554
|
|
73 10D 0 0.64539 0.00000 0.00000 0.00000 0.02590
|
|
74 10D+1 0.00000 0.00000 0.00000 0.16145 0.00000
|
|
75 10D-1 0.00000 0.00000 0.16145 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 0.42819 0.00000 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.42819 0.00000
|
|
78 11D 0 -1.40412 0.00000 0.00000 0.00000 0.05723
|
|
79 11D+1 0.00000 0.00000 0.00000 -0.57027 0.00000
|
|
80 11D-1 0.00000 0.00000 -0.57027 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 -0.96510 0.00000 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 -0.96510 0.00000
|
|
83 12D 0 -0.58604 0.00000 0.00000 0.00000 -0.01149
|
|
84 12D+1 0.00000 0.00000 0.00000 -0.74242 0.00000
|
|
85 12D-1 0.00000 0.00000 -0.74242 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 -0.80537 0.00000 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 -0.80537 0.00000
|
|
88 13F 0 0.15518 0.00000 0.00000 0.00000 0.37899
|
|
89 13F+1 0.00000 0.00000 0.00000 0.24392 0.00000
|
|
90 13F-1 0.00000 0.00000 0.24392 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.11982 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.11982 0.00000
|
|
93 13F+3 0.00000 0.07749 0.00000 0.00000 0.00000
|
|
94 13F-3 0.14489 0.00000 0.00000 0.00000 0.01510
|
|
95 14F 0 -0.51883 0.00000 0.00000 0.00000 -0.31438
|
|
96 14F+1 0.00000 0.00000 0.00000 -0.66115 0.00000
|
|
97 14F-1 0.00000 0.00000 -0.66115 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 0.58022 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.58022 0.00000
|
|
100 14F+3 0.00000 -0.51203 0.00000 0.00000 0.00000
|
|
101 14F-3 0.72153 0.00000 0.00000 0.00000 -0.64236
|
|
102 15G 0 0.60285 0.00000 0.00000 0.00000 -0.31677
|
|
103 15G+1 0.00000 0.00000 0.00000 -0.41747 0.00000
|
|
104 15G-1 0.00000 0.00000 -0.41747 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 -0.23450 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 -0.23450 0.00000
|
|
107 15G+3 0.00000 0.80543 0.00000 0.00000 0.00000
|
|
108 15G-3 -0.08252 0.00000 0.00000 0.00000 -0.02161
|
|
109 15G+4 0.00000 0.00000 -0.06246 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.06246 0.00000
|
|
111 3 H 1S 0.01695 0.00000 -0.02116 0.00000 0.06695
|
|
112 2S 0.32198 0.00000 -0.62411 0.00000 0.24577
|
|
113 3S 0.31947 0.00000 -1.37811 0.00000 0.06062
|
|
114 4S -0.05505 0.00000 0.25411 0.00000 -0.01617
|
|
115 5PX 0.00000 -0.21182 0.00000 0.13612 0.00000
|
|
116 5PY 0.15526 0.00000 -0.46583 0.00000 0.07234
|
|
117 5PZ 0.04027 0.00000 0.13239 0.00000 0.21072
|
|
118 6PX 0.00000 0.54836 0.00000 0.09375 0.00000
|
|
119 6PY -0.18480 0.00000 0.79848 0.00000 -0.05318
|
|
120 6PZ -0.54529 0.00000 -0.11674 0.00000 -0.34370
|
|
121 7PX 0.00000 0.11764 0.00000 0.48348 0.00000
|
|
122 7PY 0.11244 0.00000 0.01418 0.00000 0.19812
|
|
123 7PZ -0.45423 0.00000 0.41658 0.00000 -0.04775
|
|
124 8D 0 -0.06753 0.00000 0.01739 0.00000 0.05514
|
|
125 8D+1 0.00000 0.03208 0.00000 0.02293 0.00000
|
|
126 8D-1 -0.06117 0.00000 -0.02371 0.00000 -0.08359
|
|
127 8D+2 -0.11549 0.00000 0.11578 0.00000 -0.08269
|
|
128 8D-2 0.00000 0.03479 0.00000 0.01291 0.00000
|
|
129 9D 0 0.39351 0.00000 -0.05910 0.00000 0.21004
|
|
130 9D+1 0.00000 0.00517 0.00000 0.01910 0.00000
|
|
131 9D-1 0.39251 0.00000 0.02804 0.00000 -0.00989
|
|
132 9D+2 0.08781 0.00000 -0.13192 0.00000 0.12479
|
|
133 9D-2 0.00000 -0.37606 0.00000 -0.34568 0.00000
|
|
134 10F 0 0.03434 0.00000 -0.05752 0.00000 -0.28328
|
|
135 10F+1 0.00000 -0.29679 0.00000 -0.19186 0.00000
|
|
136 10F-1 -0.19886 0.00000 0.06364 0.00000 -0.11477
|
|
137 10F+2 -0.09568 0.00000 0.06035 0.00000 -0.19312
|
|
138 10F-2 0.00000 -0.21736 0.00000 -0.19899 0.00000
|
|
139 10F+3 0.00000 -0.20970 0.00000 -0.23540 0.00000
|
|
140 10F-3 0.14402 0.00000 0.25513 0.00000 0.04767
|
|
141 4 H 1S 0.01695 0.00000 0.01058 0.01832 0.06695
|
|
142 2S 0.32198 0.00000 0.31205 0.54049 0.24577
|
|
143 3S 0.31947 0.00000 0.68906 1.19348 0.06062
|
|
144 4S -0.05505 0.00000 -0.12706 -0.22007 -0.01617
|
|
145 5PX -0.13445 0.10591 -0.26065 -0.31535 -0.06265
|
|
146 5PY -0.07763 -0.18344 -0.01437 -0.26065 -0.03617
|
|
147 5PZ 0.04027 0.00000 -0.06619 -0.11465 0.21072
|
|
148 6PX 0.16004 -0.27418 0.30516 0.62230 0.04606
|
|
149 6PY 0.09240 0.47489 0.26993 0.30516 0.02659
|
|
150 6PZ -0.54529 0.00000 0.05837 0.10110 -0.34370
|
|
151 7PX -0.09738 -0.05882 -0.20321 0.13150 -0.17158
|
|
152 7PY -0.05622 0.10188 0.36615 -0.20321 -0.09906
|
|
153 7PZ -0.45423 0.00000 -0.20829 -0.36077 -0.04775
|
|
154 8D 0 -0.06753 0.00000 -0.00869 -0.01506 0.05514
|
|
155 8D+1 0.05298 -0.01604 -0.02020 -0.01205 0.07240
|
|
156 8D-1 0.03059 0.02778 0.01127 -0.02020 0.04180
|
|
157 8D+2 0.05775 0.03013 0.03863 0.04454 0.04134
|
|
158 8D-2 0.10002 -0.01739 0.04454 0.09006 0.07161
|
|
159 9D 0 0.39351 0.00000 0.02955 0.05118 0.21004
|
|
160 9D+1 -0.33993 -0.00259 0.00387 0.02580 0.00856
|
|
161 9D-1 -0.19626 0.00448 0.02133 0.00387 0.00494
|
|
162 9D+2 -0.04391 -0.32568 -0.29224 0.09256 -0.06240
|
|
163 9D-2 -0.07605 0.18803 0.09256 -0.18536 -0.10807
|
|
164 10F 0 0.03434 0.00000 0.02876 0.04981 -0.28328
|
|
165 10F+1 0.17221 0.14839 0.11063 -0.00024 0.09940
|
|
166 10F-1 0.09943 -0.25702 -0.12798 0.11063 0.05739
|
|
167 10F+2 0.04784 -0.18824 -0.13415 0.11230 0.09656
|
|
168 10F-2 0.08286 0.10868 0.11230 -0.00448 0.16724
|
|
169 10F+3 0.00000 -0.20970 -0.20386 0.11770 0.00000
|
|
170 10F-3 0.14402 0.00000 -0.12756 -0.22095 0.04767
|
|
171 5 H 1S 0.01695 0.00000 0.01058 -0.01832 0.06695
|
|
172 2S 0.32198 0.00000 0.31205 -0.54049 0.24577
|
|
173 3S 0.31947 0.00000 0.68906 -1.19348 0.06062
|
|
174 4S -0.05505 0.00000 -0.12706 0.22007 -0.01617
|
|
175 5PX 0.13445 0.10591 0.26065 -0.31535 0.06265
|
|
176 5PY -0.07763 0.18344 -0.01437 0.26065 -0.03617
|
|
177 5PZ 0.04027 0.00000 -0.06619 0.11465 0.21072
|
|
178 6PX -0.16004 -0.27418 -0.30516 0.62230 -0.04606
|
|
179 6PY 0.09240 -0.47489 0.26993 -0.30516 0.02659
|
|
180 6PZ -0.54529 0.00000 0.05837 -0.10110 -0.34370
|
|
181 7PX 0.09738 -0.05882 0.20321 0.13150 0.17158
|
|
182 7PY -0.05622 -0.10188 0.36615 0.20321 -0.09906
|
|
183 7PZ -0.45423 0.00000 -0.20829 0.36077 -0.04775
|
|
184 8D 0 -0.06753 0.00000 -0.00869 0.01506 0.05514
|
|
185 8D+1 -0.05298 -0.01604 0.02020 -0.01205 -0.07240
|
|
186 8D-1 0.03059 -0.02778 0.01127 0.02020 0.04180
|
|
187 8D+2 0.05775 -0.03013 0.03863 -0.04454 0.04134
|
|
188 8D-2 -0.10002 -0.01739 -0.04454 0.09006 -0.07161
|
|
189 9D 0 0.39351 0.00000 0.02955 -0.05118 0.21004
|
|
190 9D+1 0.33993 -0.00259 -0.00387 0.02580 -0.00856
|
|
191 9D-1 -0.19626 -0.00448 0.02133 -0.00387 0.00494
|
|
192 9D+2 -0.04391 0.32568 -0.29224 -0.09256 -0.06240
|
|
193 9D-2 0.07605 0.18803 -0.09256 -0.18536 0.10807
|
|
194 10F 0 0.03434 0.00000 0.02876 -0.04981 -0.28328
|
|
195 10F+1 -0.17221 0.14839 -0.11063 -0.00024 -0.09940
|
|
196 10F-1 0.09943 0.25702 -0.12798 -0.11063 0.05739
|
|
197 10F+2 0.04784 0.18824 -0.13415 -0.11230 0.09656
|
|
198 10F-2 -0.08286 0.10868 -0.11230 -0.00448 -0.16724
|
|
199 10F+3 0.00000 -0.20970 0.20386 0.11770 0.00000
|
|
200 10F-3 0.14402 0.00000 -0.12756 0.22095 0.04767
|
|
201 6 H 1S -0.01695 0.00000 -0.02116 0.00000 0.06695
|
|
202 2S -0.32198 0.00000 -0.62411 0.00000 0.24577
|
|
203 3S -0.31947 0.00000 -1.37811 0.00000 0.06062
|
|
204 4S 0.05505 0.00000 0.25411 0.00000 -0.01617
|
|
205 5PX 0.00000 0.21182 0.00000 -0.13612 0.00000
|
|
206 5PY 0.15526 0.00000 0.46583 0.00000 -0.07234
|
|
207 5PZ 0.04027 0.00000 -0.13239 0.00000 -0.21072
|
|
208 6PX 0.00000 -0.54836 0.00000 -0.09375 0.00000
|
|
209 6PY -0.18480 0.00000 -0.79848 0.00000 0.05318
|
|
210 6PZ -0.54529 0.00000 0.11674 0.00000 0.34370
|
|
211 7PX 0.00000 -0.11764 0.00000 -0.48348 0.00000
|
|
212 7PY 0.11244 0.00000 -0.01418 0.00000 -0.19812
|
|
213 7PZ -0.45423 0.00000 -0.41658 0.00000 0.04775
|
|
214 8D 0 0.06753 0.00000 0.01739 0.00000 0.05514
|
|
215 8D+1 0.00000 0.03208 0.00000 0.02293 0.00000
|
|
216 8D-1 0.06117 0.00000 -0.02371 0.00000 -0.08359
|
|
217 8D+2 0.11549 0.00000 0.11578 0.00000 -0.08269
|
|
218 8D-2 0.00000 0.03479 0.00000 0.01291 0.00000
|
|
219 9D 0 -0.39351 0.00000 -0.05910 0.00000 0.21004
|
|
220 9D+1 0.00000 0.00517 0.00000 0.01910 0.00000
|
|
221 9D-1 -0.39251 0.00000 0.02804 0.00000 -0.00989
|
|
222 9D+2 -0.08781 0.00000 -0.13192 0.00000 0.12479
|
|
223 9D-2 0.00000 -0.37606 0.00000 -0.34568 0.00000
|
|
224 10F 0 0.03434 0.00000 0.05752 0.00000 0.28328
|
|
225 10F+1 0.00000 0.29679 0.00000 0.19186 0.00000
|
|
226 10F-1 -0.19886 0.00000 -0.06364 0.00000 0.11477
|
|
227 10F+2 -0.09568 0.00000 -0.06035 0.00000 0.19312
|
|
228 10F-2 0.00000 0.21736 0.00000 0.19899 0.00000
|
|
229 10F+3 0.00000 0.20970 0.00000 0.23540 0.00000
|
|
230 10F-3 0.14402 0.00000 -0.25513 0.00000 -0.04767
|
|
231 7 H 1S -0.01695 0.00000 0.01058 -0.01832 0.06695
|
|
232 2S -0.32198 0.00000 0.31205 -0.54049 0.24577
|
|
233 3S -0.31947 0.00000 0.68906 -1.19348 0.06062
|
|
234 4S 0.05505 0.00000 -0.12706 0.22007 -0.01617
|
|
235 5PX 0.13445 -0.10591 -0.26065 0.31535 -0.06265
|
|
236 5PY -0.07763 -0.18344 0.01437 -0.26065 0.03617
|
|
237 5PZ 0.04027 0.00000 0.06619 -0.11465 -0.21072
|
|
238 6PX -0.16004 0.27418 0.30516 -0.62230 0.04606
|
|
239 6PY 0.09240 0.47489 -0.26993 0.30516 -0.02659
|
|
240 6PZ -0.54529 0.00000 -0.05837 0.10110 0.34370
|
|
241 7PX 0.09738 0.05882 -0.20321 -0.13150 -0.17158
|
|
242 7PY -0.05622 0.10188 -0.36615 -0.20321 0.09906
|
|
243 7PZ -0.45423 0.00000 0.20829 -0.36077 0.04775
|
|
244 8D 0 0.06753 0.00000 -0.00869 0.01506 0.05514
|
|
245 8D+1 0.05298 -0.01604 0.02020 -0.01205 -0.07240
|
|
246 8D-1 -0.03059 -0.02778 0.01127 0.02020 0.04180
|
|
247 8D+2 -0.05775 -0.03013 0.03863 -0.04454 0.04134
|
|
248 8D-2 0.10002 -0.01739 -0.04454 0.09006 -0.07161
|
|
249 9D 0 -0.39351 0.00000 0.02955 -0.05118 0.21004
|
|
250 9D+1 -0.33993 -0.00259 -0.00387 0.02580 -0.00856
|
|
251 9D-1 0.19626 -0.00448 0.02133 -0.00387 0.00494
|
|
252 9D+2 0.04391 0.32568 -0.29224 -0.09256 -0.06240
|
|
253 9D-2 -0.07605 0.18803 -0.09256 -0.18536 0.10807
|
|
254 10F 0 0.03434 0.00000 -0.02876 0.04981 0.28328
|
|
255 10F+1 -0.17221 -0.14839 0.11063 0.00024 0.09940
|
|
256 10F-1 0.09943 -0.25702 0.12798 0.11063 -0.05739
|
|
257 10F+2 0.04784 -0.18824 0.13415 0.11230 -0.09656
|
|
258 10F-2 -0.08286 -0.10868 0.11230 0.00448 0.16724
|
|
259 10F+3 0.00000 0.20970 -0.20386 -0.11770 0.00000
|
|
260 10F-3 0.14402 0.00000 0.12756 -0.22095 -0.04767
|
|
261 8 H 1S -0.01695 0.00000 0.01058 0.01832 0.06695
|
|
262 2S -0.32198 0.00000 0.31205 0.54049 0.24577
|
|
263 3S -0.31947 0.00000 0.68906 1.19348 0.06062
|
|
264 4S 0.05505 0.00000 -0.12706 -0.22007 -0.01617
|
|
265 5PX -0.13445 -0.10591 0.26065 0.31535 0.06265
|
|
266 5PY -0.07763 0.18344 0.01437 0.26065 0.03617
|
|
267 5PZ 0.04027 0.00000 0.06619 0.11465 -0.21072
|
|
268 6PX 0.16004 0.27418 -0.30516 -0.62230 -0.04606
|
|
269 6PY 0.09240 -0.47489 -0.26993 -0.30516 -0.02659
|
|
270 6PZ -0.54529 0.00000 -0.05837 -0.10110 0.34370
|
|
271 7PX -0.09738 0.05882 0.20321 -0.13150 0.17158
|
|
272 7PY -0.05622 -0.10188 -0.36615 0.20321 0.09906
|
|
273 7PZ -0.45423 0.00000 0.20829 0.36077 0.04775
|
|
274 8D 0 0.06753 0.00000 -0.00869 -0.01506 0.05514
|
|
275 8D+1 -0.05298 -0.01604 -0.02020 -0.01205 0.07240
|
|
276 8D-1 -0.03059 0.02778 0.01127 -0.02020 0.04180
|
|
277 8D+2 -0.05775 0.03013 0.03863 0.04454 0.04134
|
|
278 8D-2 -0.10002 -0.01739 0.04454 0.09006 0.07161
|
|
279 9D 0 -0.39351 0.00000 0.02955 0.05118 0.21004
|
|
280 9D+1 0.33993 -0.00259 0.00387 0.02580 0.00856
|
|
281 9D-1 0.19626 0.00448 0.02133 0.00387 0.00494
|
|
282 9D+2 0.04391 -0.32568 -0.29224 0.09256 -0.06240
|
|
283 9D-2 0.07605 0.18803 0.09256 -0.18536 -0.10807
|
|
284 10F 0 0.03434 0.00000 -0.02876 -0.04981 0.28328
|
|
285 10F+1 0.17221 -0.14839 -0.11063 0.00024 -0.09940
|
|
286 10F-1 0.09943 0.25702 0.12798 -0.11063 -0.05739
|
|
287 10F+2 0.04784 0.18824 0.13415 -0.11230 -0.09656
|
|
288 10F-2 0.08286 -0.10868 -0.11230 0.00448 -0.16724
|
|
289 10F+3 0.00000 0.20970 0.20386 -0.11770 0.00000
|
|
290 10F-3 0.14402 0.00000 0.12756 0.22095 -0.04767
|
|
206 207 208 209 210
|
|
(EU)--V (EU)--V (EU)--V (EU)--V (A1U)--V
|
|
Eigenvalues -- 7.69051 7.69051 7.80494 7.80494 7.81738
|
|
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 -0.04031 0.00000 0.03401 0.00000
|
|
7 6PY -0.04031 0.00000 -0.03401 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.17538 0.00000 -0.26182 0.00000
|
|
10 7PY -0.17538 0.00000 0.26182 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 1.04853 0.00000 -0.23361 0.00000
|
|
13 8PY 1.04853 0.00000 0.23361 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.08419 0.00000 0.17672 0.00000
|
|
16 9PY -0.08419 0.00000 -0.17672 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 -0.19312 0.00000 0.27685 0.00000
|
|
20 10D-1 -0.19312 0.00000 -0.27685 0.00000 0.00000
|
|
21 10D+2 0.30939 0.00000 -0.26936 0.00000 0.00000
|
|
22 10D-2 0.00000 0.30939 0.00000 0.26936 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.61643 0.00000 -0.50590 0.00000
|
|
25 11D-1 0.61643 0.00000 0.50590 0.00000 0.00000
|
|
26 11D+2 -0.63113 0.00000 -0.07916 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.63113 0.00000 0.07916 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.40918 0.00000 0.24703 0.00000
|
|
30 12D-1 0.40918 0.00000 -0.24703 0.00000 0.00000
|
|
31 12D+2 -0.18486 0.00000 0.52909 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.18486 0.00000 -0.52909 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.12830 0.00000 0.12608 0.00000
|
|
35 13F-1 -0.12830 0.00000 -0.12608 0.00000 0.00000
|
|
36 13F+2 -0.15401 0.00000 -0.25913 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.15401 0.00000 0.25913 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.39490
|
|
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 0.13309 0.00000 -0.44687 0.00000
|
|
42 14F-1 0.13309 0.00000 0.44687 0.00000 0.00000
|
|
43 14F+2 -0.75830 0.00000 0.13068 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.75830 0.00000 -0.13068 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00445
|
|
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 -0.31944 0.00000 -0.17995 0.00000
|
|
49 15G-1 -0.31944 0.00000 0.17995 0.00000 0.00000
|
|
50 15G+2 -0.40201 0.00000 -0.31020 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.40201 0.00000 0.31020 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.08403
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.29360 0.00000 0.23278 0.00000 0.00000
|
|
55 15G-4 0.00000 0.29360 0.00000 0.23278 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 -0.04031 0.00000 0.03401 0.00000
|
|
62 6PY -0.04031 0.00000 -0.03401 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 -0.17538 0.00000 -0.26182 0.00000
|
|
65 7PY -0.17538 0.00000 0.26182 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 1.04853 0.00000 -0.23361 0.00000
|
|
68 8PY 1.04853 0.00000 0.23361 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 -0.08419 0.00000 0.17672 0.00000
|
|
71 9PY -0.08419 0.00000 -0.17672 0.00000 0.00000
|
|
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 0.19312 0.00000 -0.27685 0.00000
|
|
75 10D-1 0.19312 0.00000 0.27685 0.00000 0.00000
|
|
76 10D+2 -0.30939 0.00000 0.26936 0.00000 0.00000
|
|
77 10D-2 0.00000 -0.30939 0.00000 -0.26936 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 -0.61643 0.00000 0.50590 0.00000
|
|
80 11D-1 -0.61643 0.00000 -0.50590 0.00000 0.00000
|
|
81 11D+2 0.63113 0.00000 0.07916 0.00000 0.00000
|
|
82 11D-2 0.00000 0.63113 0.00000 -0.07916 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 -0.40918 0.00000 -0.24703 0.00000
|
|
85 12D-1 -0.40918 0.00000 0.24703 0.00000 0.00000
|
|
86 12D+2 0.18486 0.00000 -0.52909 0.00000 0.00000
|
|
87 12D-2 0.00000 0.18486 0.00000 0.52909 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 -0.12830 0.00000 0.12608 0.00000
|
|
90 13F-1 -0.12830 0.00000 -0.12608 0.00000 0.00000
|
|
91 13F+2 -0.15401 0.00000 -0.25913 0.00000 0.00000
|
|
92 13F-2 0.00000 -0.15401 0.00000 0.25913 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.39490
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.13309 0.00000 -0.44687 0.00000
|
|
97 14F-1 0.13309 0.00000 0.44687 0.00000 0.00000
|
|
98 14F+2 -0.75830 0.00000 0.13068 0.00000 0.00000
|
|
99 14F-2 0.00000 -0.75830 0.00000 -0.13068 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00445
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.31944 0.00000 0.17995 0.00000
|
|
104 15G-1 0.31944 0.00000 -0.17995 0.00000 0.00000
|
|
105 15G+2 0.40201 0.00000 0.31020 0.00000 0.00000
|
|
106 15G-2 0.00000 0.40201 0.00000 -0.31020 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 -0.08403
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.29360 0.00000 -0.23278 0.00000 0.00000
|
|
110 15G-4 0.00000 -0.29360 0.00000 -0.23278 0.00000
|
|
111 3 H 1S -0.02554 0.00000 0.00424 0.00000 0.00000
|
|
112 2S -0.57569 0.00000 0.19571 0.00000 0.00000
|
|
113 3S -1.02866 0.00000 -0.56727 0.00000 0.00000
|
|
114 4S 0.20302 0.00000 0.05090 0.00000 0.00000
|
|
115 5PX 0.00000 0.05565 0.00000 -0.48253 0.48366
|
|
116 5PY -0.39009 0.00000 -0.10503 0.00000 0.00000
|
|
117 5PZ 0.00518 0.00000 0.14778 0.00000 0.00000
|
|
118 6PX 0.00000 0.19786 0.00000 0.55521 -0.37346
|
|
119 6PY 0.81297 0.00000 0.36434 0.00000 0.00000
|
|
120 6PZ -0.19086 0.00000 -0.29754 0.00000 0.00000
|
|
121 7PX 0.00000 0.13701 0.00000 -0.10850 0.33141
|
|
122 7PY 0.22633 0.00000 0.56767 0.00000 0.00000
|
|
123 7PZ -0.21639 0.00000 0.18607 0.00000 0.00000
|
|
124 8D 0 -0.02497 0.00000 -0.03106 0.00000 0.00000
|
|
125 8D+1 0.00000 0.02119 0.00000 0.14145 0.19496
|
|
126 8D-1 -0.08973 0.00000 -0.06475 0.00000 0.00000
|
|
127 8D+2 0.08986 0.00000 -0.13897 0.00000 0.00000
|
|
128 8D-2 0.00000 0.05902 0.00000 -0.02795 0.10763
|
|
129 9D 0 0.35093 0.00000 0.07796 0.00000 0.00000
|
|
130 9D+1 0.00000 0.04581 0.00000 -0.11889 -0.14803
|
|
131 9D-1 0.24978 0.00000 0.06916 0.00000 0.00000
|
|
132 9D+2 -0.01962 0.00000 0.43449 0.00000 0.00000
|
|
133 9D-2 0.00000 -0.32608 0.00000 0.06719 -0.28250
|
|
134 10F 0 -0.12815 0.00000 0.22745 0.00000 0.00000
|
|
135 10F+1 0.00000 -0.04162 0.00000 0.18275 -0.04101
|
|
136 10F-1 -0.21952 0.00000 0.11979 0.00000 0.00000
|
|
137 10F+2 0.14965 0.00000 -0.04294 0.00000 0.00000
|
|
138 10F-2 0.00000 -0.25493 0.00000 -0.02063 0.15629
|
|
139 10F+3 0.00000 -0.27717 0.00000 0.27434 -0.18725
|
|
140 10F-3 0.30720 0.00000 -0.18528 0.00000 0.00000
|
|
141 4 H 1S 0.01277 0.02212 -0.00212 0.00367 0.00000
|
|
142 2S 0.28784 0.49856 -0.09786 0.16949 0.00000
|
|
143 3S 0.51433 0.89085 0.28364 -0.49127 0.00000
|
|
144 4S -0.10151 -0.17582 -0.02545 0.04408 0.00000
|
|
145 5PX -0.19301 -0.27866 -0.25442 -0.04186 -0.24183
|
|
146 5PY -0.05579 -0.19301 0.33564 0.25442 0.41886
|
|
147 5PZ -0.00259 -0.00448 -0.07389 0.12798 0.00000
|
|
148 6PX 0.26635 0.65919 0.39818 -0.13445 0.18673
|
|
149 6PY 0.35164 0.26635 -0.32532 -0.39818 -0.32342
|
|
150 6PZ 0.09543 0.16529 0.14877 -0.25768 0.00000
|
|
151 7PX 0.03868 0.20400 0.19883 -0.45288 -0.16570
|
|
152 7PY 0.15934 0.03868 0.22329 -0.19883 0.28701
|
|
153 7PZ 0.10819 0.18740 -0.09304 0.16114 0.00000
|
|
154 8D 0 0.01248 0.02162 0.01553 -0.02690 0.00000
|
|
155 8D+1 -0.04803 -0.06200 0.03321 0.08393 -0.09748
|
|
156 8D-1 -0.00654 -0.04803 -0.12228 -0.03321 0.16884
|
|
157 8D+2 0.06673 0.01335 -0.01378 0.07228 0.09321
|
|
158 8D-2 0.01335 0.08215 -0.07228 0.09724 -0.05382
|
|
159 9D 0 -0.17546 -0.30391 -0.03898 0.06751 0.00000
|
|
160 9D+1 0.08832 0.19879 -0.02153 -0.08159 0.07402
|
|
161 9D-1 0.09680 0.08832 0.10646 0.02153 -0.12820
|
|
162 9D+2 -0.24947 0.13270 0.05823 -0.21724 -0.24465
|
|
163 9D-2 0.13270 -0.09623 0.21724 -0.30907 0.14125
|
|
164 10F 0 0.06408 0.11099 -0.11373 0.19698 0.00000
|
|
165 10F+1 -0.07703 -0.17505 0.13100 -0.04415 0.02051
|
|
166 10F-1 -0.08610 -0.07703 -0.10712 -0.13100 -0.03552
|
|
167 10F+2 -0.15379 0.17519 0.00473 0.02753 0.13535
|
|
168 10F-2 0.17519 0.04850 -0.02753 0.02705 -0.07814
|
|
169 10F+3 -0.24003 0.13858 -0.23759 -0.13717 -0.18725
|
|
170 10F-3 -0.15360 -0.26604 0.09264 -0.16046 0.00000
|
|
171 5 H 1S 0.01277 -0.02212 -0.00212 -0.00367 0.00000
|
|
172 2S 0.28784 -0.49856 -0.09786 -0.16949 0.00000
|
|
173 3S 0.51433 -0.89085 0.28364 0.49127 0.00000
|
|
174 4S -0.10151 0.17582 -0.02545 -0.04408 0.00000
|
|
175 5PX 0.19301 -0.27866 0.25442 -0.04186 -0.24183
|
|
176 5PY -0.05579 0.19301 0.33564 -0.25442 -0.41886
|
|
177 5PZ -0.00259 0.00448 -0.07389 -0.12798 0.00000
|
|
178 6PX -0.26635 0.65919 -0.39818 -0.13445 0.18673
|
|
179 6PY 0.35164 -0.26635 -0.32532 0.39818 0.32342
|
|
180 6PZ 0.09543 -0.16529 0.14877 0.25768 0.00000
|
|
181 7PX -0.03868 0.20400 -0.19883 -0.45288 -0.16570
|
|
182 7PY 0.15934 -0.03868 0.22329 0.19883 -0.28701
|
|
183 7PZ 0.10819 -0.18740 -0.09304 -0.16114 0.00000
|
|
184 8D 0 0.01248 -0.02162 0.01553 0.02690 0.00000
|
|
185 8D+1 0.04803 -0.06200 -0.03321 0.08393 -0.09748
|
|
186 8D-1 -0.00654 0.04803 -0.12228 0.03321 -0.16884
|
|
187 8D+2 0.06673 -0.01335 -0.01378 -0.07228 -0.09321
|
|
188 8D-2 -0.01335 0.08215 0.07228 0.09724 -0.05382
|
|
189 9D 0 -0.17546 0.30391 -0.03898 -0.06751 0.00000
|
|
190 9D+1 -0.08832 0.19879 0.02153 -0.08159 0.07402
|
|
191 9D-1 0.09680 -0.08832 0.10646 -0.02153 0.12820
|
|
192 9D+2 -0.24947 -0.13270 0.05823 0.21724 0.24465
|
|
193 9D-2 -0.13270 -0.09623 -0.21724 -0.30907 0.14125
|
|
194 10F 0 0.06408 -0.11099 -0.11373 -0.19698 0.00000
|
|
195 10F+1 0.07703 -0.17505 -0.13100 -0.04415 0.02051
|
|
196 10F-1 -0.08610 0.07703 -0.10712 0.13100 0.03552
|
|
197 10F+2 -0.15379 -0.17519 0.00473 -0.02753 -0.13535
|
|
198 10F-2 -0.17519 0.04850 0.02753 0.02705 -0.07814
|
|
199 10F+3 0.24003 0.13858 0.23759 -0.13717 -0.18725
|
|
200 10F-3 -0.15360 0.26604 0.09264 0.16046 0.00000
|
|
201 6 H 1S 0.02554 0.00000 -0.00424 0.00000 0.00000
|
|
202 2S 0.57569 0.00000 -0.19571 0.00000 0.00000
|
|
203 3S 1.02866 0.00000 0.56727 0.00000 0.00000
|
|
204 4S -0.20302 0.00000 -0.05090 0.00000 0.00000
|
|
205 5PX 0.00000 0.05565 0.00000 -0.48253 0.48366
|
|
206 5PY -0.39009 0.00000 -0.10503 0.00000 0.00000
|
|
207 5PZ 0.00518 0.00000 0.14778 0.00000 0.00000
|
|
208 6PX 0.00000 0.19786 0.00000 0.55521 -0.37346
|
|
209 6PY 0.81297 0.00000 0.36434 0.00000 0.00000
|
|
210 6PZ -0.19086 0.00000 -0.29754 0.00000 0.00000
|
|
211 7PX 0.00000 0.13701 0.00000 -0.10850 0.33141
|
|
212 7PY 0.22633 0.00000 0.56767 0.00000 0.00000
|
|
213 7PZ -0.21639 0.00000 0.18607 0.00000 0.00000
|
|
214 8D 0 0.02497 0.00000 0.03106 0.00000 0.00000
|
|
215 8D+1 0.00000 -0.02119 0.00000 -0.14145 -0.19496
|
|
216 8D-1 0.08973 0.00000 0.06475 0.00000 0.00000
|
|
217 8D+2 -0.08986 0.00000 0.13897 0.00000 0.00000
|
|
218 8D-2 0.00000 -0.05902 0.00000 0.02795 -0.10763
|
|
219 9D 0 -0.35093 0.00000 -0.07796 0.00000 0.00000
|
|
220 9D+1 0.00000 -0.04581 0.00000 0.11889 0.14803
|
|
221 9D-1 -0.24978 0.00000 -0.06916 0.00000 0.00000
|
|
222 9D+2 0.01962 0.00000 -0.43449 0.00000 0.00000
|
|
223 9D-2 0.00000 0.32608 0.00000 -0.06719 0.28250
|
|
224 10F 0 -0.12815 0.00000 0.22745 0.00000 0.00000
|
|
225 10F+1 0.00000 -0.04162 0.00000 0.18275 -0.04101
|
|
226 10F-1 -0.21952 0.00000 0.11979 0.00000 0.00000
|
|
227 10F+2 0.14965 0.00000 -0.04294 0.00000 0.00000
|
|
228 10F-2 0.00000 -0.25493 0.00000 -0.02063 0.15629
|
|
229 10F+3 0.00000 -0.27717 0.00000 0.27434 -0.18725
|
|
230 10F-3 0.30720 0.00000 -0.18528 0.00000 0.00000
|
|
231 7 H 1S -0.01277 0.02212 0.00212 0.00367 0.00000
|
|
232 2S -0.28784 0.49856 0.09786 0.16949 0.00000
|
|
233 3S -0.51433 0.89085 -0.28364 -0.49127 0.00000
|
|
234 4S 0.10151 -0.17582 0.02545 0.04408 0.00000
|
|
235 5PX 0.19301 -0.27866 0.25442 -0.04186 -0.24183
|
|
236 5PY -0.05579 0.19301 0.33564 -0.25442 -0.41886
|
|
237 5PZ -0.00259 0.00448 -0.07389 -0.12798 0.00000
|
|
238 6PX -0.26635 0.65919 -0.39818 -0.13445 0.18673
|
|
239 6PY 0.35164 -0.26635 -0.32532 0.39818 0.32342
|
|
240 6PZ 0.09543 -0.16529 0.14877 0.25768 0.00000
|
|
241 7PX -0.03868 0.20400 -0.19883 -0.45288 -0.16570
|
|
242 7PY 0.15934 -0.03868 0.22329 0.19883 -0.28701
|
|
243 7PZ 0.10819 -0.18740 -0.09304 -0.16114 0.00000
|
|
244 8D 0 -0.01248 0.02162 -0.01553 -0.02690 0.00000
|
|
245 8D+1 -0.04803 0.06200 0.03321 -0.08393 0.09748
|
|
246 8D-1 0.00654 -0.04803 0.12228 -0.03321 0.16884
|
|
247 8D+2 -0.06673 0.01335 0.01378 0.07228 0.09321
|
|
248 8D-2 0.01335 -0.08215 -0.07228 -0.09724 0.05382
|
|
249 9D 0 0.17546 -0.30391 0.03898 0.06751 0.00000
|
|
250 9D+1 0.08832 -0.19879 -0.02153 0.08159 -0.07402
|
|
251 9D-1 -0.09680 0.08832 -0.10646 0.02153 -0.12820
|
|
252 9D+2 0.24947 0.13270 -0.05823 -0.21724 -0.24465
|
|
253 9D-2 0.13270 0.09623 0.21724 0.30907 -0.14125
|
|
254 10F 0 0.06408 -0.11099 -0.11373 -0.19698 0.00000
|
|
255 10F+1 0.07703 -0.17505 -0.13100 -0.04415 0.02051
|
|
256 10F-1 -0.08610 0.07703 -0.10712 0.13100 0.03552
|
|
257 10F+2 -0.15379 -0.17519 0.00473 -0.02753 -0.13535
|
|
258 10F-2 -0.17519 0.04850 0.02753 0.02705 -0.07814
|
|
259 10F+3 0.24003 0.13858 0.23759 -0.13717 -0.18725
|
|
260 10F-3 -0.15360 0.26604 0.09264 0.16046 0.00000
|
|
261 8 H 1S -0.01277 -0.02212 0.00212 -0.00367 0.00000
|
|
262 2S -0.28784 -0.49856 0.09786 -0.16949 0.00000
|
|
263 3S -0.51433 -0.89085 -0.28364 0.49127 0.00000
|
|
264 4S 0.10151 0.17582 0.02545 -0.04408 0.00000
|
|
265 5PX -0.19301 -0.27866 -0.25442 -0.04186 -0.24183
|
|
266 5PY -0.05579 -0.19301 0.33564 0.25442 0.41886
|
|
267 5PZ -0.00259 -0.00448 -0.07389 0.12798 0.00000
|
|
268 6PX 0.26635 0.65919 0.39818 -0.13445 0.18673
|
|
269 6PY 0.35164 0.26635 -0.32532 -0.39818 -0.32342
|
|
270 6PZ 0.09543 0.16529 0.14877 -0.25768 0.00000
|
|
271 7PX 0.03868 0.20400 0.19883 -0.45288 -0.16570
|
|
272 7PY 0.15934 0.03868 0.22329 -0.19883 0.28701
|
|
273 7PZ 0.10819 0.18740 -0.09304 0.16114 0.00000
|
|
274 8D 0 -0.01248 -0.02162 -0.01553 0.02690 0.00000
|
|
275 8D+1 0.04803 0.06200 -0.03321 -0.08393 0.09748
|
|
276 8D-1 0.00654 0.04803 0.12228 0.03321 -0.16884
|
|
277 8D+2 -0.06673 -0.01335 0.01378 -0.07228 -0.09321
|
|
278 8D-2 -0.01335 -0.08215 0.07228 -0.09724 0.05382
|
|
279 9D 0 0.17546 0.30391 0.03898 -0.06751 0.00000
|
|
280 9D+1 -0.08832 -0.19879 0.02153 0.08159 -0.07402
|
|
281 9D-1 -0.09680 -0.08832 -0.10646 -0.02153 0.12820
|
|
282 9D+2 0.24947 -0.13270 -0.05823 0.21724 0.24465
|
|
283 9D-2 -0.13270 0.09623 -0.21724 0.30907 -0.14125
|
|
284 10F 0 0.06408 0.11099 -0.11373 0.19698 0.00000
|
|
285 10F+1 -0.07703 -0.17505 0.13100 -0.04415 0.02051
|
|
286 10F-1 -0.08610 -0.07703 -0.10712 -0.13100 -0.03552
|
|
287 10F+2 -0.15379 0.17519 0.00473 0.02753 0.13535
|
|
288 10F-2 0.17519 0.04850 -0.02753 0.02705 -0.07814
|
|
289 10F+3 -0.24003 0.13858 -0.23759 -0.13717 -0.18725
|
|
290 10F-3 -0.15360 -0.26604 0.09264 -0.16046 0.00000
|
|
211 212 213 214 215
|
|
(EG)--V (EG)--V (A2U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 7.86998 7.86998 7.91873 7.93316 7.93316
|
|
1 1 C 1S 0.00000 0.00000 0.06504 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.22647 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -2.74428 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 3.71255 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.80555 0.00000 0.00000
|
|
6 6PX 0.10844 0.00000 0.00000 0.12819 0.00000
|
|
7 6PY 0.00000 0.10844 0.00000 0.00000 0.12819
|
|
8 6PZ 0.00000 0.00000 0.11698 0.00000 0.00000
|
|
9 7PX -0.53625 0.00000 0.00000 -0.55995 0.00000
|
|
10 7PY 0.00000 -0.53625 0.00000 0.00000 -0.55995
|
|
11 7PZ 0.00000 0.00000 -0.47683 0.00000 0.00000
|
|
12 8PX 2.21960 0.00000 0.00000 0.95527 0.00000
|
|
13 8PY 0.00000 2.21960 0.00000 0.00000 0.95527
|
|
14 8PZ 0.00000 0.00000 -1.36128 0.00000 0.00000
|
|
15 9PX -0.14388 0.00000 0.00000 -0.11493 0.00000
|
|
16 9PY 0.00000 -0.14388 0.00000 0.00000 -0.11493
|
|
17 9PZ 0.00000 0.00000 -0.54940 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.35822 0.00000 0.00000
|
|
19 10D+1 0.53404 0.00000 0.00000 0.40240 0.00000
|
|
20 10D-1 0.00000 0.53404 0.00000 0.00000 0.40240
|
|
21 10D+2 0.00000 -0.10148 0.00000 0.00000 0.30408
|
|
22 10D-2 -0.10148 0.00000 0.00000 0.30408 0.00000
|
|
23 11D 0 0.00000 0.00000 1.40722 0.00000 0.00000
|
|
24 11D+1 -1.50587 0.00000 0.00000 -0.45303 0.00000
|
|
25 11D-1 0.00000 -1.50587 0.00000 0.00000 -0.45303
|
|
26 11D+2 0.00000 -0.19722 0.00000 0.00000 -0.06308
|
|
27 11D-2 -0.19722 0.00000 0.00000 -0.06308 0.00000
|
|
28 12D 0 0.00000 0.00000 0.49174 0.00000 0.00000
|
|
29 12D+1 -1.05459 0.00000 0.00000 -0.89654 0.00000
|
|
30 12D-1 0.00000 -1.05459 0.00000 0.00000 -0.89654
|
|
31 12D+2 0.00000 -0.32083 0.00000 0.00000 -0.39468
|
|
32 12D-2 -0.32083 0.00000 0.00000 -0.39468 0.00000
|
|
33 13F 0 0.00000 0.00000 0.27604 0.00000 0.00000
|
|
34 13F+1 -0.18896 0.00000 0.00000 0.04427 0.00000
|
|
35 13F-1 0.00000 -0.18896 0.00000 0.00000 0.04427
|
|
36 13F+2 0.00000 0.02630 0.00000 0.00000 -0.08654
|
|
37 13F-2 0.02630 0.00000 0.00000 -0.08654 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.02045 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.35746 0.00000 0.00000
|
|
41 14F+1 1.20650 0.00000 0.00000 0.35393 0.00000
|
|
42 14F-1 0.00000 1.20650 0.00000 0.00000 0.35393
|
|
43 14F+2 0.00000 0.16435 0.00000 0.00000 -0.13353
|
|
44 14F-2 0.16435 0.00000 0.00000 -0.13353 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.31169 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.18073 0.00000 0.00000
|
|
48 15G+1 -0.24018 0.00000 0.00000 0.37194 0.00000
|
|
49 15G-1 0.00000 -0.24018 0.00000 0.00000 0.37194
|
|
50 15G+2 0.00000 0.15399 0.00000 0.00000 -0.17596
|
|
51 15G-2 0.15399 0.00000 0.00000 -0.17596 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.02050 0.00000 0.00000
|
|
54 15G+4 0.00000 0.06448 0.00000 0.00000 0.30295
|
|
55 15G-4 -0.06448 0.00000 0.00000 -0.30295 0.00000
|
|
56 2 C 1S 0.00000 0.00000 -0.06504 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.22647 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 2.74428 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 -3.71255 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 -0.80555 0.00000 0.00000
|
|
61 6PX -0.10844 0.00000 0.00000 -0.12819 0.00000
|
|
62 6PY 0.00000 -0.10844 0.00000 0.00000 -0.12819
|
|
63 6PZ 0.00000 0.00000 0.11698 0.00000 0.00000
|
|
64 7PX 0.53625 0.00000 0.00000 0.55995 0.00000
|
|
65 7PY 0.00000 0.53625 0.00000 0.00000 0.55995
|
|
66 7PZ 0.00000 0.00000 -0.47683 0.00000 0.00000
|
|
67 8PX -2.21960 0.00000 0.00000 -0.95527 0.00000
|
|
68 8PY 0.00000 -2.21960 0.00000 0.00000 -0.95527
|
|
69 8PZ 0.00000 0.00000 -1.36128 0.00000 0.00000
|
|
70 9PX 0.14388 0.00000 0.00000 0.11493 0.00000
|
|
71 9PY 0.00000 0.14388 0.00000 0.00000 0.11493
|
|
72 9PZ 0.00000 0.00000 -0.54940 0.00000 0.00000
|
|
73 10D 0 0.00000 0.00000 0.35822 0.00000 0.00000
|
|
74 10D+1 0.53404 0.00000 0.00000 0.40240 0.00000
|
|
75 10D-1 0.00000 0.53404 0.00000 0.00000 0.40240
|
|
76 10D+2 0.00000 -0.10148 0.00000 0.00000 0.30408
|
|
77 10D-2 -0.10148 0.00000 0.00000 0.30408 0.00000
|
|
78 11D 0 0.00000 0.00000 -1.40722 0.00000 0.00000
|
|
79 11D+1 -1.50587 0.00000 0.00000 -0.45303 0.00000
|
|
80 11D-1 0.00000 -1.50587 0.00000 0.00000 -0.45303
|
|
81 11D+2 0.00000 -0.19722 0.00000 0.00000 -0.06308
|
|
82 11D-2 -0.19722 0.00000 0.00000 -0.06308 0.00000
|
|
83 12D 0 0.00000 0.00000 -0.49174 0.00000 0.00000
|
|
84 12D+1 -1.05459 0.00000 0.00000 -0.89654 0.00000
|
|
85 12D-1 0.00000 -1.05459 0.00000 0.00000 -0.89654
|
|
86 12D+2 0.00000 -0.32083 0.00000 0.00000 -0.39468
|
|
87 12D-2 -0.32083 0.00000 0.00000 -0.39468 0.00000
|
|
88 13F 0 0.00000 0.00000 0.27604 0.00000 0.00000
|
|
89 13F+1 0.18896 0.00000 0.00000 -0.04427 0.00000
|
|
90 13F-1 0.00000 0.18896 0.00000 0.00000 -0.04427
|
|
91 13F+2 0.00000 -0.02630 0.00000 0.00000 0.08654
|
|
92 13F-2 -0.02630 0.00000 0.00000 0.08654 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.02045 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 -0.35746 0.00000 0.00000
|
|
96 14F+1 -1.20650 0.00000 0.00000 -0.35393 0.00000
|
|
97 14F-1 0.00000 -1.20650 0.00000 0.00000 -0.35393
|
|
98 14F+2 0.00000 -0.16435 0.00000 0.00000 0.13353
|
|
99 14F-2 -0.16435 0.00000 0.00000 0.13353 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 -0.31169 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 0.18073 0.00000 0.00000
|
|
103 15G+1 -0.24018 0.00000 0.00000 0.37194 0.00000
|
|
104 15G-1 0.00000 -0.24018 0.00000 0.00000 0.37194
|
|
105 15G+2 0.00000 0.15399 0.00000 0.00000 -0.17596
|
|
106 15G-2 0.15399 0.00000 0.00000 -0.17596 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.02050 0.00000 0.00000
|
|
109 15G+4 0.00000 0.06448 0.00000 0.00000 0.30295
|
|
110 15G-4 -0.06448 0.00000 0.00000 -0.30295 0.00000
|
|
111 3 H 1S 0.00000 0.18600 -0.02908 0.00000 0.06623
|
|
112 2S 0.00000 -0.01593 -0.17613 0.00000 -0.10960
|
|
113 3S 0.00000 -0.47724 -0.00409 0.00000 0.10030
|
|
114 4S 0.00000 -0.03609 0.17018 0.00000 0.08439
|
|
115 5PX 0.26976 0.00000 0.00000 0.17913 0.00000
|
|
116 5PY 0.00000 0.15269 -0.16184 0.00000 0.07536
|
|
117 5PZ 0.00000 0.35161 0.02733 0.00000 -0.20302
|
|
118 6PX -0.24278 0.00000 0.00000 -0.19095 0.00000
|
|
119 6PY 0.00000 -0.26261 0.11943 0.00000 -0.13858
|
|
120 6PZ 0.00000 -0.37391 -0.16725 0.00000 0.10043
|
|
121 7PX 0.35538 0.00000 0.00000 0.37035 0.00000
|
|
122 7PY 0.00000 0.30022 -0.18814 0.00000 -0.09793
|
|
123 7PZ 0.00000 0.61428 -0.16344 0.00000 0.08236
|
|
124 8D 0 0.00000 -0.14856 -0.09069 0.00000 0.09546
|
|
125 8D+1 -0.06361 0.00000 0.00000 -0.14938 0.00000
|
|
126 8D-1 0.00000 0.22110 -0.01724 0.00000 -0.13053
|
|
127 8D+2 0.00000 0.02350 0.03640 0.00000 -0.12434
|
|
128 8D-2 0.01659 0.00000 0.00000 0.01866 0.00000
|
|
129 9D 0 0.00000 -0.22334 -0.07235 0.00000 -0.23439
|
|
130 9D+1 -0.14237 0.00000 0.00000 0.20791 0.00000
|
|
131 9D-1 0.00000 -0.23712 0.37451 0.00000 0.32970
|
|
132 9D+2 0.00000 -0.01265 -0.11610 0.00000 0.13602
|
|
133 9D-2 -0.10928 0.00000 0.00000 -0.06582 0.00000
|
|
134 10F 0 0.00000 0.08325 0.36912 0.00000 0.34709
|
|
135 10F+1 -0.07816 0.00000 0.00000 -0.21792 0.00000
|
|
136 10F-1 0.00000 0.26640 0.16087 0.00000 0.02966
|
|
137 10F+2 0.00000 -0.14986 0.21950 0.00000 0.23812
|
|
138 10F-2 0.29870 0.00000 0.00000 -0.19667 0.00000
|
|
139 10F+3 -0.04390 0.00000 0.00000 0.06138 0.00000
|
|
140 10F-3 0.00000 -0.02809 0.00970 0.00000 -0.29672
|
|
141 4 H 1S -0.16108 -0.09300 -0.02908 -0.05735 -0.03311
|
|
142 2S 0.01380 0.00797 -0.17613 0.09491 0.05480
|
|
143 3S 0.41330 0.23862 -0.00409 -0.08686 -0.05015
|
|
144 4S 0.03125 0.01804 0.17018 -0.07308 -0.04219
|
|
145 5PX 0.18196 -0.05070 0.14015 0.10131 -0.04493
|
|
146 5PY -0.05070 0.24049 0.08092 -0.04493 0.15319
|
|
147 5PZ -0.30450 -0.17580 0.02733 0.17582 0.10151
|
|
148 6PX -0.25765 -0.00859 -0.10343 -0.15167 0.02268
|
|
149 6PY -0.00859 -0.24774 -0.05972 0.02268 -0.17786
|
|
150 6PZ 0.32382 0.18696 -0.16725 -0.08698 -0.05022
|
|
151 7PX 0.31401 -0.02389 0.16293 0.01914 -0.20277
|
|
152 7PY -0.02389 0.34159 0.09407 -0.20277 0.25328
|
|
153 7PZ -0.53198 -0.30714 -0.16344 -0.07133 -0.04118
|
|
154 8D 0 0.12865 0.07428 -0.09069 -0.08267 -0.04773
|
|
155 8D+1 0.14992 0.12329 0.01493 -0.13524 0.00816
|
|
156 8D-1 0.12329 0.00757 0.00862 0.00816 -0.14466
|
|
157 8D+2 0.00299 0.01832 -0.01820 -0.06192 -0.01709
|
|
158 8D-2 0.02177 0.00299 -0.03152 -0.08859 -0.06192
|
|
159 9D 0 0.19342 0.11167 -0.07235 0.20299 0.11720
|
|
160 9D+1 -0.21343 -0.04103 -0.32434 0.29925 0.05274
|
|
161 9D-1 -0.04103 -0.16606 -0.18726 0.05274 0.23835
|
|
162 9D+2 0.04184 -0.08512 0.05805 0.08740 -0.01536
|
|
163 9D-2 -0.03681 0.04184 0.10054 0.08556 0.08740
|
|
164 10F 0 -0.07209 -0.04162 0.36912 -0.30059 -0.17355
|
|
165 10F+1 0.18026 0.14920 -0.13931 -0.03224 0.10721
|
|
166 10F-1 0.14920 0.00798 -0.08043 0.10721 -0.15603
|
|
167 10F+2 -0.19424 0.18656 -0.10975 0.18827 -0.08797
|
|
168 10F-2 -0.03772 -0.19424 -0.19009 0.12942 0.18827
|
|
169 10F+3 0.02195 -0.03802 0.00000 -0.03069 0.05316
|
|
170 10F-3 0.02433 0.01405 0.00970 0.25697 0.14836
|
|
171 5 H 1S 0.16108 -0.09300 -0.02908 0.05735 -0.03311
|
|
172 2S -0.01380 0.00797 -0.17613 -0.09491 0.05480
|
|
173 3S -0.41330 0.23862 -0.00409 0.08686 -0.05015
|
|
174 4S -0.03125 0.01804 0.17018 0.07308 -0.04219
|
|
175 5PX 0.18196 0.05070 -0.14015 0.10131 0.04493
|
|
176 5PY 0.05070 0.24049 0.08092 0.04493 0.15319
|
|
177 5PZ 0.30450 -0.17580 0.02733 -0.17582 0.10151
|
|
178 6PX -0.25765 0.00859 0.10343 -0.15167 -0.02268
|
|
179 6PY 0.00859 -0.24774 -0.05972 -0.02268 -0.17786
|
|
180 6PZ -0.32382 0.18696 -0.16725 0.08698 -0.05022
|
|
181 7PX 0.31401 0.02389 -0.16293 0.01914 0.20277
|
|
182 7PY 0.02389 0.34159 0.09407 0.20277 0.25328
|
|
183 7PZ 0.53198 -0.30714 -0.16344 0.07133 -0.04118
|
|
184 8D 0 -0.12865 0.07428 -0.09069 0.08267 -0.04773
|
|
185 8D+1 0.14992 -0.12329 -0.01493 -0.13524 -0.00816
|
|
186 8D-1 -0.12329 0.00757 0.00862 -0.00816 -0.14466
|
|
187 8D+2 -0.00299 0.01832 -0.01820 0.06192 -0.01709
|
|
188 8D-2 0.02177 -0.00299 0.03152 -0.08859 0.06192
|
|
189 9D 0 -0.19342 0.11167 -0.07235 -0.20299 0.11720
|
|
190 9D+1 -0.21343 0.04103 0.32434 0.29925 -0.05274
|
|
191 9D-1 0.04103 -0.16606 -0.18726 -0.05274 0.23835
|
|
192 9D+2 -0.04184 -0.08512 0.05805 -0.08740 -0.01536
|
|
193 9D-2 -0.03681 -0.04184 -0.10054 0.08556 -0.08740
|
|
194 10F 0 0.07209 -0.04162 0.36912 0.30059 -0.17355
|
|
195 10F+1 0.18026 -0.14920 0.13931 -0.03224 -0.10721
|
|
196 10F-1 -0.14920 0.00798 -0.08043 -0.10721 -0.15603
|
|
197 10F+2 0.19424 0.18656 -0.10975 -0.18827 -0.08797
|
|
198 10F-2 -0.03772 0.19424 0.19009 0.12942 -0.18827
|
|
199 10F+3 0.02195 0.03802 0.00000 -0.03069 -0.05316
|
|
200 10F-3 -0.02433 0.01405 0.00970 -0.25697 0.14836
|
|
201 6 H 1S 0.00000 0.18600 0.02908 0.00000 0.06623
|
|
202 2S 0.00000 -0.01593 0.17613 0.00000 -0.10960
|
|
203 3S 0.00000 -0.47724 0.00409 0.00000 0.10030
|
|
204 4S 0.00000 -0.03609 -0.17018 0.00000 0.08439
|
|
205 5PX -0.26976 0.00000 0.00000 -0.17913 0.00000
|
|
206 5PY 0.00000 -0.15269 -0.16184 0.00000 -0.07536
|
|
207 5PZ 0.00000 -0.35161 0.02733 0.00000 0.20302
|
|
208 6PX 0.24278 0.00000 0.00000 0.19095 0.00000
|
|
209 6PY 0.00000 0.26261 0.11943 0.00000 0.13858
|
|
210 6PZ 0.00000 0.37391 -0.16725 0.00000 -0.10043
|
|
211 7PX -0.35538 0.00000 0.00000 -0.37035 0.00000
|
|
212 7PY 0.00000 -0.30022 -0.18814 0.00000 0.09793
|
|
213 7PZ 0.00000 -0.61428 -0.16344 0.00000 -0.08236
|
|
214 8D 0 0.00000 -0.14856 0.09069 0.00000 0.09546
|
|
215 8D+1 -0.06361 0.00000 0.00000 -0.14938 0.00000
|
|
216 8D-1 0.00000 0.22110 0.01724 0.00000 -0.13053
|
|
217 8D+2 0.00000 0.02350 -0.03640 0.00000 -0.12434
|
|
218 8D-2 0.01659 0.00000 0.00000 0.01866 0.00000
|
|
219 9D 0 0.00000 -0.22334 0.07235 0.00000 -0.23439
|
|
220 9D+1 -0.14237 0.00000 0.00000 0.20791 0.00000
|
|
221 9D-1 0.00000 -0.23712 -0.37451 0.00000 0.32970
|
|
222 9D+2 0.00000 -0.01265 0.11610 0.00000 0.13602
|
|
223 9D-2 -0.10928 0.00000 0.00000 -0.06582 0.00000
|
|
224 10F 0 0.00000 -0.08325 0.36912 0.00000 -0.34709
|
|
225 10F+1 0.07816 0.00000 0.00000 0.21792 0.00000
|
|
226 10F-1 0.00000 -0.26640 0.16087 0.00000 -0.02966
|
|
227 10F+2 0.00000 0.14986 0.21950 0.00000 -0.23812
|
|
228 10F-2 -0.29870 0.00000 0.00000 0.19667 0.00000
|
|
229 10F+3 0.04390 0.00000 0.00000 -0.06138 0.00000
|
|
230 10F-3 0.00000 0.02809 0.00970 0.00000 0.29672
|
|
231 7 H 1S 0.16108 -0.09300 0.02908 0.05735 -0.03311
|
|
232 2S -0.01380 0.00797 0.17613 -0.09491 0.05480
|
|
233 3S -0.41330 0.23862 0.00409 0.08686 -0.05015
|
|
234 4S -0.03125 0.01804 -0.17018 0.07308 -0.04219
|
|
235 5PX -0.18196 -0.05070 -0.14015 -0.10131 -0.04493
|
|
236 5PY -0.05070 -0.24049 0.08092 -0.04493 -0.15319
|
|
237 5PZ -0.30450 0.17580 0.02733 0.17582 -0.10151
|
|
238 6PX 0.25765 -0.00859 0.10343 0.15167 0.02268
|
|
239 6PY -0.00859 0.24774 -0.05972 0.02268 0.17786
|
|
240 6PZ 0.32382 -0.18696 -0.16725 -0.08698 0.05022
|
|
241 7PX -0.31401 -0.02389 -0.16293 -0.01914 -0.20277
|
|
242 7PY -0.02389 -0.34159 0.09407 -0.20277 -0.25328
|
|
243 7PZ -0.53198 0.30714 -0.16344 -0.07133 0.04118
|
|
244 8D 0 -0.12865 0.07428 0.09069 0.08267 -0.04773
|
|
245 8D+1 0.14992 -0.12329 0.01493 -0.13524 -0.00816
|
|
246 8D-1 -0.12329 0.00757 -0.00862 -0.00816 -0.14466
|
|
247 8D+2 -0.00299 0.01832 0.01820 0.06192 -0.01709
|
|
248 8D-2 0.02177 -0.00299 -0.03152 -0.08859 0.06192
|
|
249 9D 0 -0.19342 0.11167 0.07235 -0.20299 0.11720
|
|
250 9D+1 -0.21343 0.04103 -0.32434 0.29925 -0.05274
|
|
251 9D-1 0.04103 -0.16606 0.18726 -0.05274 0.23835
|
|
252 9D+2 -0.04184 -0.08512 -0.05805 -0.08740 -0.01536
|
|
253 9D-2 -0.03681 -0.04184 0.10054 0.08556 -0.08740
|
|
254 10F 0 -0.07209 0.04162 0.36912 -0.30059 0.17355
|
|
255 10F+1 -0.18026 0.14920 0.13931 0.03224 0.10721
|
|
256 10F-1 0.14920 -0.00798 -0.08043 0.10721 0.15603
|
|
257 10F+2 -0.19424 -0.18656 -0.10975 0.18827 0.08797
|
|
258 10F-2 0.03772 -0.19424 0.19009 -0.12942 0.18827
|
|
259 10F+3 -0.02195 -0.03802 0.00000 0.03069 0.05316
|
|
260 10F-3 0.02433 -0.01405 0.00970 0.25697 -0.14836
|
|
261 8 H 1S -0.16108 -0.09300 0.02908 -0.05735 -0.03311
|
|
262 2S 0.01380 0.00797 0.17613 0.09491 0.05480
|
|
263 3S 0.41330 0.23862 0.00409 -0.08686 -0.05015
|
|
264 4S 0.03125 0.01804 -0.17018 -0.07308 -0.04219
|
|
265 5PX -0.18196 0.05070 0.14015 -0.10131 0.04493
|
|
266 5PY 0.05070 -0.24049 0.08092 0.04493 -0.15319
|
|
267 5PZ 0.30450 0.17580 0.02733 -0.17582 -0.10151
|
|
268 6PX 0.25765 0.00859 -0.10343 0.15167 -0.02268
|
|
269 6PY 0.00859 0.24774 -0.05972 -0.02268 0.17786
|
|
270 6PZ -0.32382 -0.18696 -0.16725 0.08698 0.05022
|
|
271 7PX -0.31401 0.02389 0.16293 -0.01914 0.20277
|
|
272 7PY 0.02389 -0.34159 0.09407 0.20277 -0.25328
|
|
273 7PZ 0.53198 0.30714 -0.16344 0.07133 0.04118
|
|
274 8D 0 0.12865 0.07428 0.09069 -0.08267 -0.04773
|
|
275 8D+1 0.14992 0.12329 -0.01493 -0.13524 0.00816
|
|
276 8D-1 0.12329 0.00757 -0.00862 0.00816 -0.14466
|
|
277 8D+2 0.00299 0.01832 0.01820 -0.06192 -0.01709
|
|
278 8D-2 0.02177 0.00299 0.03152 -0.08859 -0.06192
|
|
279 9D 0 0.19342 0.11167 0.07235 0.20299 0.11720
|
|
280 9D+1 -0.21343 -0.04103 0.32434 0.29925 0.05274
|
|
281 9D-1 -0.04103 -0.16606 0.18726 0.05274 0.23835
|
|
282 9D+2 0.04184 -0.08512 -0.05805 0.08740 -0.01536
|
|
283 9D-2 -0.03681 0.04184 -0.10054 0.08556 0.08740
|
|
284 10F 0 0.07209 0.04162 0.36912 0.30059 0.17355
|
|
285 10F+1 -0.18026 -0.14920 -0.13931 0.03224 -0.10721
|
|
286 10F-1 -0.14920 -0.00798 -0.08043 -0.10721 0.15603
|
|
287 10F+2 0.19424 -0.18656 -0.10975 -0.18827 0.08797
|
|
288 10F-2 0.03772 0.19424 -0.19009 -0.12942 -0.18827
|
|
289 10F+3 -0.02195 0.03802 0.00000 0.03069 -0.05316
|
|
290 10F-3 -0.02433 -0.01405 0.00970 -0.25697 -0.14836
|
|
216 217 218 219 220
|
|
(A1G)--V (EG)--V (EG)--V (A1G)--V (EU)--V
|
|
Eigenvalues -- 7.97209 8.02846 8.02846 8.07044 8.12791
|
|
1 1 C 1S -0.05116 0.00000 0.00000 -0.08810 0.00000
|
|
2 2S 0.10615 0.00000 0.00000 0.17855 0.00000
|
|
3 3S 0.39320 0.00000 0.00000 1.46573 0.00000
|
|
4 4S 4.14419 0.00000 0.00000 -0.37157 0.00000
|
|
5 5S 1.70736 0.00000 0.00000 -0.64905 0.00000
|
|
6 6PX 0.00000 -0.19610 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.19610 0.00000 -0.03553
|
|
8 6PZ 0.27052 0.00000 0.00000 0.14870 0.00000
|
|
9 7PX 0.00000 0.00077 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00077 0.00000 0.05255
|
|
11 7PZ -0.65158 0.00000 0.00000 -0.38101 0.00000
|
|
12 8PX 0.00000 1.34385 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 1.34385 0.00000 -0.13079
|
|
14 8PZ 1.06134 0.00000 0.00000 1.18006 0.00000
|
|
15 9PX 0.00000 0.68511 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.68511 0.00000 -0.01737
|
|
17 9PZ -0.16261 0.00000 0.00000 0.56169 0.00000
|
|
18 10D 0 0.21686 0.00000 0.00000 0.28509 0.00000
|
|
19 10D+1 0.00000 0.33178 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.33178 0.00000 0.15616
|
|
21 10D+2 0.00000 0.00000 0.37408 0.00000 0.15164
|
|
22 10D-2 0.00000 0.37408 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.45404 0.00000 0.00000 0.47667 0.00000
|
|
24 11D+1 0.00000 -0.57982 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.57982 0.00000 0.07612
|
|
26 11D+2 0.00000 0.00000 -0.10261 0.00000 0.42867
|
|
27 11D-2 0.00000 -0.10261 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.78411 0.00000 0.00000 -0.41673 0.00000
|
|
29 12D+1 0.00000 -0.07342 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.07342 0.00000 0.05501
|
|
31 12D+2 0.00000 0.00000 -0.04459 0.00000 -0.16691
|
|
32 12D-2 0.00000 -0.04459 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.06307 0.00000 0.00000 -0.33159 0.00000
|
|
34 13F+1 0.00000 0.08301 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.08301 0.00000 0.34040
|
|
36 13F+2 0.00000 0.00000 0.35749 0.00000 -0.03256
|
|
37 13F-2 0.00000 0.35749 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.40040 0.00000 0.00000 0.11454 0.00000
|
|
40 14F 0 0.54665 0.00000 0.00000 0.63087 0.00000
|
|
41 14F+1 0.00000 0.55477 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.55477 0.00000 -0.14735
|
|
43 14F+2 0.00000 0.00000 -0.12544 0.00000 0.03548
|
|
44 14F-2 0.00000 -0.12544 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.41082 0.00000 0.00000 -0.35027 0.00000
|
|
47 15G 0 -0.05930 0.00000 0.00000 -0.39148 0.00000
|
|
48 15G+1 0.00000 -0.23809 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.23809 0.00000 0.15696
|
|
50 15G+2 0.00000 0.00000 0.11106 0.00000 -0.29717
|
|
51 15G-2 0.00000 0.11106 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.07928 0.00000 0.00000 -0.25283 0.00000
|
|
54 15G+4 0.00000 0.00000 0.07081 0.00000 0.22369
|
|
55 15G-4 0.00000 -0.07081 0.00000 0.00000 0.00000
|
|
56 2 C 1S -0.05116 0.00000 0.00000 -0.08810 0.00000
|
|
57 2S 0.10615 0.00000 0.00000 0.17855 0.00000
|
|
58 3S 0.39320 0.00000 0.00000 1.46573 0.00000
|
|
59 4S 4.14419 0.00000 0.00000 -0.37157 0.00000
|
|
60 5S 1.70736 0.00000 0.00000 -0.64905 0.00000
|
|
61 6PX 0.00000 0.19610 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.19610 0.00000 -0.03553
|
|
63 6PZ -0.27052 0.00000 0.00000 -0.14870 0.00000
|
|
64 7PX 0.00000 -0.00077 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 -0.00077 0.00000 0.05255
|
|
66 7PZ 0.65158 0.00000 0.00000 0.38101 0.00000
|
|
67 8PX 0.00000 -1.34385 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 -1.34385 0.00000 -0.13079
|
|
69 8PZ -1.06134 0.00000 0.00000 -1.18006 0.00000
|
|
70 9PX 0.00000 -0.68511 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 -0.68511 0.00000 -0.01737
|
|
72 9PZ 0.16261 0.00000 0.00000 -0.56169 0.00000
|
|
73 10D 0 0.21686 0.00000 0.00000 0.28509 0.00000
|
|
74 10D+1 0.00000 0.33178 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.33178 0.00000 -0.15616
|
|
76 10D+2 0.00000 0.00000 0.37408 0.00000 -0.15164
|
|
77 10D-2 0.00000 0.37408 0.00000 0.00000 0.00000
|
|
78 11D 0 -0.45404 0.00000 0.00000 0.47667 0.00000
|
|
79 11D+1 0.00000 -0.57982 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 -0.57982 0.00000 -0.07612
|
|
81 11D+2 0.00000 0.00000 -0.10261 0.00000 -0.42867
|
|
82 11D-2 0.00000 -0.10261 0.00000 0.00000 0.00000
|
|
83 12D 0 -0.78411 0.00000 0.00000 -0.41673 0.00000
|
|
84 12D+1 0.00000 -0.07342 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 -0.07342 0.00000 -0.05501
|
|
86 12D+2 0.00000 0.00000 -0.04459 0.00000 0.16691
|
|
87 12D-2 0.00000 -0.04459 0.00000 0.00000 0.00000
|
|
88 13F 0 0.06307 0.00000 0.00000 0.33159 0.00000
|
|
89 13F+1 0.00000 -0.08301 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 -0.08301 0.00000 0.34040
|
|
91 13F+2 0.00000 0.00000 -0.35749 0.00000 -0.03256
|
|
92 13F-2 0.00000 -0.35749 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.40040 0.00000 0.00000 -0.11454 0.00000
|
|
95 14F 0 -0.54665 0.00000 0.00000 -0.63087 0.00000
|
|
96 14F+1 0.00000 -0.55477 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 -0.55477 0.00000 -0.14735
|
|
98 14F+2 0.00000 0.00000 0.12544 0.00000 0.03548
|
|
99 14F-2 0.00000 0.12544 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.41082 0.00000 0.00000 0.35027 0.00000
|
|
102 15G 0 -0.05930 0.00000 0.00000 -0.39148 0.00000
|
|
103 15G+1 0.00000 -0.23809 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 -0.23809 0.00000 -0.15696
|
|
105 15G+2 0.00000 0.00000 0.11106 0.00000 0.29717
|
|
106 15G-2 0.00000 0.11106 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 -0.07928 0.00000 0.00000 -0.25283 0.00000
|
|
109 15G+4 0.00000 0.00000 0.07081 0.00000 -0.22369
|
|
110 15G-4 0.00000 -0.07081 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.07028 0.00000 -0.03938 0.02451 -0.04873
|
|
112 2S -0.16296 0.00000 -0.17580 -0.23731 0.05257
|
|
113 3S -1.94073 0.00000 -0.24940 0.34675 0.21522
|
|
114 4S -0.18797 0.00000 -0.17018 0.03430 0.08277
|
|
115 5PX 0.00000 -0.49635 0.00000 0.00000 0.00000
|
|
116 5PY -0.15985 0.00000 -0.10039 0.08376 0.01245
|
|
117 5PZ 0.35064 0.00000 0.03492 -0.24642 -0.26566
|
|
118 6PX 0.00000 0.47768 0.00000 0.00000 0.00000
|
|
119 6PY 0.39135 0.00000 0.10617 0.04488 -0.05775
|
|
120 6PZ -0.16081 0.00000 -0.03923 0.18471 0.16248
|
|
121 7PX 0.00000 -0.53609 0.00000 0.00000 0.00000
|
|
122 7PY 0.57718 0.00000 -0.24178 0.01863 -0.16261
|
|
123 7PZ 0.82920 0.00000 -0.03238 -0.53389 -0.33466
|
|
124 8D 0 0.04165 0.00000 -0.08174 -0.05047 0.14180
|
|
125 8D+1 0.00000 -0.00345 0.00000 0.00000 0.00000
|
|
126 8D-1 0.08179 0.00000 0.05543 -0.11303 -0.32952
|
|
127 8D+2 0.03273 0.00000 0.20405 0.10641 -0.26265
|
|
128 8D-2 0.00000 -0.13273 0.00000 0.00000 0.00000
|
|
129 9D 0 -0.20468 0.00000 -0.12341 0.15067 -0.00180
|
|
130 9D+1 0.00000 0.00498 0.00000 0.00000 0.00000
|
|
131 9D-1 -0.29095 0.00000 0.05365 0.31182 0.47827
|
|
132 9D+2 0.21182 0.00000 -0.24586 0.25048 0.22426
|
|
133 9D-2 0.00000 0.32458 0.00000 0.00000 0.00000
|
|
134 10F 0 0.07914 0.00000 0.08921 0.04353 0.20000
|
|
135 10F+1 0.00000 0.04392 0.00000 0.00000 0.00000
|
|
136 10F-1 0.24136 0.00000 0.09693 -0.19525 -0.19704
|
|
137 10F+2 -0.08131 0.00000 0.07157 0.01651 0.21002
|
|
138 10F-2 0.00000 -0.01941 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.38422 0.00000 0.00000 0.00000
|
|
140 10F-3 -0.25117 0.00000 0.04409 -0.38916 -0.25239
|
|
141 4 H 1S 0.07028 0.03410 0.01969 0.02451 0.02437
|
|
142 2S -0.16296 0.15225 0.08790 -0.23731 -0.02628
|
|
143 3S -1.94073 0.21598 0.12470 0.34675 -0.10761
|
|
144 4S -0.18797 0.14738 0.08509 0.03430 -0.04138
|
|
145 5PX 0.13844 -0.19938 0.17146 -0.07254 0.03056
|
|
146 5PY 0.07993 0.17146 -0.39736 -0.04188 -0.04048
|
|
147 5PZ 0.35064 -0.03024 -0.01746 -0.24642 0.13283
|
|
148 6PX -0.33892 0.19905 -0.16087 -0.03886 0.00478
|
|
149 6PY -0.19568 -0.16087 0.38480 -0.02244 -0.06603
|
|
150 6PZ -0.16081 0.03398 0.01962 0.18471 -0.08124
|
|
151 7PX -0.49985 -0.31535 0.12744 -0.01614 -0.02770
|
|
152 7PY -0.28859 0.12744 -0.46251 -0.00932 -0.11463
|
|
153 7PZ 0.82920 0.02804 0.01619 -0.53389 0.16733
|
|
154 8D 0 0.04165 0.07079 0.04087 -0.05047 -0.07090
|
|
155 8D+1 -0.07083 0.04071 0.02550 0.09788 -0.13389
|
|
156 8D-1 -0.04089 0.02550 0.01127 0.05651 -0.09762
|
|
157 8D+2 -0.01637 0.14583 -0.04853 -0.05321 -0.14312
|
|
158 8D-2 -0.02835 0.11985 0.14583 -0.09216 -0.06901
|
|
159 9D 0 -0.20468 0.10688 0.06170 0.15067 0.00090
|
|
160 9D+1 0.25197 0.04148 0.02107 -0.27004 0.10440
|
|
161 9D-1 0.14547 0.02107 0.01715 -0.15591 0.29745
|
|
162 9D+2 -0.10591 -0.24701 0.18197 -0.12524 0.22479
|
|
163 9D-2 -0.18344 -0.10325 -0.24701 -0.21692 -0.00031
|
|
164 10F 0 0.07914 -0.07725 -0.04460 0.04353 -0.10000
|
|
165 10F+1 -0.20903 0.08368 0.02296 0.16909 -0.05457
|
|
166 10F-1 -0.12068 0.02296 0.05717 0.09763 -0.10253
|
|
167 10F+2 0.04066 0.03940 0.00333 -0.00826 -0.18316
|
|
168 10F-2 0.07042 0.04883 0.03940 -0.01430 0.22700
|
|
169 10F+3 0.00000 -0.19211 0.33275 0.00000 0.09829
|
|
170 10F-3 -0.25117 -0.03818 -0.02204 -0.38916 0.12619
|
|
171 5 H 1S 0.07028 -0.03410 0.01969 0.02451 0.02437
|
|
172 2S -0.16296 -0.15225 0.08790 -0.23731 -0.02628
|
|
173 3S -1.94073 -0.21598 0.12470 0.34675 -0.10761
|
|
174 4S -0.18797 -0.14738 0.08509 0.03430 -0.04138
|
|
175 5PX -0.13844 -0.19938 -0.17146 0.07254 -0.03056
|
|
176 5PY 0.07993 -0.17146 -0.39736 -0.04188 -0.04048
|
|
177 5PZ 0.35064 0.03024 -0.01746 -0.24642 0.13283
|
|
178 6PX 0.33892 0.19905 0.16087 0.03886 -0.00478
|
|
179 6PY -0.19568 0.16087 0.38480 -0.02244 -0.06603
|
|
180 6PZ -0.16081 -0.03398 0.01962 0.18471 -0.08124
|
|
181 7PX 0.49985 -0.31535 -0.12744 0.01614 0.02770
|
|
182 7PY -0.28859 -0.12744 -0.46251 -0.00932 -0.11463
|
|
183 7PZ 0.82920 -0.02804 0.01619 -0.53389 0.16733
|
|
184 8D 0 0.04165 -0.07079 0.04087 -0.05047 -0.07090
|
|
185 8D+1 0.07083 0.04071 -0.02550 -0.09788 0.13389
|
|
186 8D-1 -0.04089 -0.02550 0.01127 0.05651 -0.09762
|
|
187 8D+2 -0.01637 -0.14583 -0.04853 -0.05321 -0.14312
|
|
188 8D-2 0.02835 0.11985 -0.14583 0.09216 0.06901
|
|
189 9D 0 -0.20468 -0.10688 0.06170 0.15067 0.00090
|
|
190 9D+1 -0.25197 0.04148 -0.02107 0.27004 -0.10440
|
|
191 9D-1 0.14547 -0.02107 0.01715 -0.15591 0.29745
|
|
192 9D+2 -0.10591 0.24701 0.18197 -0.12524 0.22479
|
|
193 9D-2 0.18344 -0.10325 0.24701 0.21692 0.00031
|
|
194 10F 0 0.07914 0.07725 -0.04460 0.04353 -0.10000
|
|
195 10F+1 0.20903 0.08368 -0.02296 -0.16909 0.05457
|
|
196 10F-1 -0.12068 -0.02296 0.05717 0.09763 -0.10253
|
|
197 10F+2 0.04066 -0.03940 0.00333 -0.00826 -0.18316
|
|
198 10F-2 -0.07042 0.04883 -0.03940 0.01430 -0.22700
|
|
199 10F+3 0.00000 -0.19211 -0.33275 0.00000 -0.09829
|
|
200 10F-3 -0.25117 0.03818 -0.02204 -0.38916 0.12619
|
|
201 6 H 1S 0.07028 0.00000 -0.03938 0.02451 0.04873
|
|
202 2S -0.16296 0.00000 -0.17580 -0.23731 -0.05257
|
|
203 3S -1.94073 0.00000 -0.24940 0.34675 -0.21522
|
|
204 4S -0.18797 0.00000 -0.17018 0.03430 -0.08277
|
|
205 5PX 0.00000 0.49635 0.00000 0.00000 0.00000
|
|
206 5PY 0.15985 0.00000 0.10039 -0.08376 0.01245
|
|
207 5PZ -0.35064 0.00000 -0.03492 0.24642 -0.26566
|
|
208 6PX 0.00000 -0.47768 0.00000 0.00000 0.00000
|
|
209 6PY -0.39135 0.00000 -0.10617 -0.04488 -0.05775
|
|
210 6PZ 0.16081 0.00000 0.03923 -0.18471 0.16248
|
|
211 7PX 0.00000 0.53609 0.00000 0.00000 0.00000
|
|
212 7PY -0.57718 0.00000 0.24178 -0.01863 -0.16261
|
|
213 7PZ -0.82920 0.00000 0.03238 0.53389 -0.33466
|
|
214 8D 0 0.04165 0.00000 -0.08174 -0.05047 -0.14180
|
|
215 8D+1 0.00000 -0.00345 0.00000 0.00000 0.00000
|
|
216 8D-1 0.08179 0.00000 0.05543 -0.11303 0.32952
|
|
217 8D+2 0.03273 0.00000 0.20405 0.10641 0.26265
|
|
218 8D-2 0.00000 -0.13273 0.00000 0.00000 0.00000
|
|
219 9D 0 -0.20468 0.00000 -0.12341 0.15067 0.00180
|
|
220 9D+1 0.00000 0.00498 0.00000 0.00000 0.00000
|
|
221 9D-1 -0.29095 0.00000 0.05365 0.31182 -0.47827
|
|
222 9D+2 0.21182 0.00000 -0.24586 0.25048 -0.22426
|
|
223 9D-2 0.00000 0.32458 0.00000 0.00000 0.00000
|
|
224 10F 0 -0.07914 0.00000 -0.08921 -0.04353 0.20000
|
|
225 10F+1 0.00000 -0.04392 0.00000 0.00000 0.00000
|
|
226 10F-1 -0.24136 0.00000 -0.09693 0.19525 -0.19704
|
|
227 10F+2 0.08131 0.00000 -0.07157 -0.01651 0.21002
|
|
228 10F-2 0.00000 0.01941 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 -0.38422 0.00000 0.00000 0.00000
|
|
230 10F-3 0.25117 0.00000 -0.04409 0.38916 -0.25239
|
|
231 7 H 1S 0.07028 -0.03410 0.01969 0.02451 -0.02437
|
|
232 2S -0.16296 -0.15225 0.08790 -0.23731 0.02628
|
|
233 3S -1.94073 -0.21598 0.12470 0.34675 0.10761
|
|
234 4S -0.18797 -0.14738 0.08509 0.03430 0.04138
|
|
235 5PX 0.13844 0.19938 0.17146 -0.07254 -0.03056
|
|
236 5PY -0.07993 0.17146 0.39736 0.04188 -0.04048
|
|
237 5PZ -0.35064 -0.03024 0.01746 0.24642 0.13283
|
|
238 6PX -0.33892 -0.19905 -0.16087 -0.03886 -0.00478
|
|
239 6PY 0.19568 -0.16087 -0.38480 0.02244 -0.06603
|
|
240 6PZ 0.16081 0.03398 -0.01962 -0.18471 -0.08124
|
|
241 7PX -0.49985 0.31535 0.12744 -0.01614 0.02770
|
|
242 7PY 0.28859 0.12744 0.46251 0.00932 -0.11463
|
|
243 7PZ -0.82920 0.02804 -0.01619 0.53389 0.16733
|
|
244 8D 0 0.04165 -0.07079 0.04087 -0.05047 0.07090
|
|
245 8D+1 0.07083 0.04071 -0.02550 -0.09788 -0.13389
|
|
246 8D-1 -0.04089 -0.02550 0.01127 0.05651 0.09762
|
|
247 8D+2 -0.01637 -0.14583 -0.04853 -0.05321 0.14312
|
|
248 8D-2 0.02835 0.11985 -0.14583 0.09216 -0.06901
|
|
249 9D 0 -0.20468 -0.10688 0.06170 0.15067 -0.00090
|
|
250 9D+1 -0.25197 0.04148 -0.02107 0.27004 0.10440
|
|
251 9D-1 0.14547 -0.02107 0.01715 -0.15591 -0.29745
|
|
252 9D+2 -0.10591 0.24701 0.18197 -0.12524 -0.22479
|
|
253 9D-2 0.18344 -0.10325 0.24701 0.21692 -0.00031
|
|
254 10F 0 -0.07914 -0.07725 0.04460 -0.04353 -0.10000
|
|
255 10F+1 -0.20903 -0.08368 0.02296 0.16909 0.05457
|
|
256 10F-1 0.12068 0.02296 -0.05717 -0.09763 -0.10253
|
|
257 10F+2 -0.04066 0.03940 -0.00333 0.00826 -0.18316
|
|
258 10F-2 0.07042 -0.04883 0.03940 -0.01430 -0.22700
|
|
259 10F+3 0.00000 0.19211 0.33275 0.00000 -0.09829
|
|
260 10F-3 0.25117 -0.03818 0.02204 0.38916 0.12619
|
|
261 8 H 1S 0.07028 0.03410 0.01969 0.02451 -0.02437
|
|
262 2S -0.16296 0.15225 0.08790 -0.23731 0.02628
|
|
263 3S -1.94073 0.21598 0.12470 0.34675 0.10761
|
|
264 4S -0.18797 0.14738 0.08509 0.03430 0.04138
|
|
265 5PX -0.13844 0.19938 -0.17146 0.07254 0.03056
|
|
266 5PY -0.07993 -0.17146 0.39736 0.04188 -0.04048
|
|
267 5PZ -0.35064 0.03024 0.01746 0.24642 0.13283
|
|
268 6PX 0.33892 -0.19905 0.16087 0.03886 0.00478
|
|
269 6PY 0.19568 0.16087 -0.38480 0.02244 -0.06603
|
|
270 6PZ 0.16081 -0.03398 -0.01962 -0.18471 -0.08124
|
|
271 7PX 0.49985 0.31535 -0.12744 0.01614 -0.02770
|
|
272 7PY 0.28859 -0.12744 0.46251 0.00932 -0.11463
|
|
273 7PZ -0.82920 -0.02804 -0.01619 0.53389 0.16733
|
|
274 8D 0 0.04165 0.07079 0.04087 -0.05047 0.07090
|
|
275 8D+1 -0.07083 0.04071 0.02550 0.09788 0.13389
|
|
276 8D-1 -0.04089 0.02550 0.01127 0.05651 0.09762
|
|
277 8D+2 -0.01637 0.14583 -0.04853 -0.05321 0.14312
|
|
278 8D-2 -0.02835 0.11985 0.14583 -0.09216 0.06901
|
|
279 9D 0 -0.20468 0.10688 0.06170 0.15067 -0.00090
|
|
280 9D+1 0.25197 0.04148 0.02107 -0.27004 -0.10440
|
|
281 9D-1 0.14547 0.02107 0.01715 -0.15591 -0.29745
|
|
282 9D+2 -0.10591 -0.24701 0.18197 -0.12524 -0.22479
|
|
283 9D-2 -0.18344 -0.10325 -0.24701 -0.21692 0.00031
|
|
284 10F 0 -0.07914 0.07725 0.04460 -0.04353 -0.10000
|
|
285 10F+1 0.20903 -0.08368 -0.02296 -0.16909 -0.05457
|
|
286 10F-1 0.12068 -0.02296 -0.05717 -0.09763 -0.10253
|
|
287 10F+2 -0.04066 -0.03940 -0.00333 0.00826 -0.18316
|
|
288 10F-2 -0.07042 -0.04883 -0.03940 0.01430 0.22700
|
|
289 10F+3 0.00000 0.19211 -0.33275 0.00000 0.09829
|
|
290 10F-3 0.25117 0.03818 0.02204 0.38916 0.12619
|
|
221 222 223 224 225
|
|
(EU)--V (EG)--V (EG)--V (A2U)--V (EU)--V
|
|
Eigenvalues -- 8.12791 8.15360 8.15360 8.17718 8.21979
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.04917 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.12744 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.67515 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 3.76644 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.15261 0.00000
|
|
6 6PX -0.03553 0.07609 0.00000 0.00000 0.05485
|
|
7 6PY 0.00000 0.00000 0.07609 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.18355 0.00000
|
|
9 7PX 0.05255 -0.61292 0.00000 0.00000 0.37118
|
|
10 7PY 0.00000 0.00000 -0.61292 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.16260 0.00000
|
|
12 8PX -0.13079 2.39628 0.00000 0.00000 0.61165
|
|
13 8PY 0.00000 0.00000 2.39628 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 1.03715 0.00000
|
|
15 9PX -0.01737 0.16267 0.00000 0.00000 0.00812
|
|
16 9PY 0.00000 0.00000 0.16267 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.05445 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.26691 0.00000
|
|
19 10D+1 0.15616 0.15522 0.00000 0.00000 0.29955
|
|
20 10D-1 0.00000 0.00000 0.15522 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.19693 0.00000 0.00000
|
|
22 10D-2 0.15164 0.19693 0.00000 0.00000 -0.19982
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.20267 0.00000
|
|
24 11D+1 0.07612 -0.10873 0.00000 0.00000 -0.22811
|
|
25 11D-1 0.00000 0.00000 -0.10873 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.62918 0.00000 0.00000
|
|
27 11D-2 0.42867 -0.62918 0.00000 0.00000 -0.07856
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.29033 0.00000
|
|
29 12D+1 0.05501 0.37583 0.00000 0.00000 -0.03967
|
|
30 12D-1 0.00000 0.00000 0.37583 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.53209 0.00000 0.00000
|
|
32 12D-2 -0.16691 -0.53209 0.00000 0.00000 -0.66122
|
|
33 13F 0 0.00000 0.00000 0.00000 0.09203 0.00000
|
|
34 13F+1 0.34040 0.36550 0.00000 0.00000 0.08129
|
|
35 13F-1 0.00000 0.00000 0.36550 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.15114 0.00000 0.00000
|
|
37 13F-2 -0.03256 -0.15114 0.00000 0.00000 -0.34309
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.46166 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.17893 0.00000
|
|
41 14F+1 -0.14735 0.07502 0.00000 0.00000 -0.43231
|
|
42 14F-1 0.00000 0.00000 0.07502 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.08596 0.00000 0.00000
|
|
44 14F-2 0.03548 -0.08596 0.00000 0.00000 0.19050
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.13332 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.02923 0.00000
|
|
48 15G+1 0.15696 -0.37422 0.00000 0.00000 -0.26988
|
|
49 15G-1 0.00000 0.00000 -0.37422 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.13450 0.00000 0.00000
|
|
51 15G-2 -0.29717 0.13450 0.00000 0.00000 0.04829
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.16752 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.16180 0.00000 0.00000
|
|
55 15G-4 -0.22369 0.16180 0.00000 0.00000 0.12513
|
|
56 2 C 1S 0.00000 0.00000 0.00000 0.04917 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 -0.12744 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 -0.67515 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 -3.76644 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 -1.15261 0.00000
|
|
61 6PX -0.03553 -0.07609 0.00000 0.00000 0.05485
|
|
62 6PY 0.00000 0.00000 -0.07609 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.18355 0.00000
|
|
64 7PX 0.05255 0.61292 0.00000 0.00000 0.37118
|
|
65 7PY 0.00000 0.00000 0.61292 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 -0.16260 0.00000
|
|
67 8PX -0.13079 -2.39628 0.00000 0.00000 0.61165
|
|
68 8PY 0.00000 0.00000 -2.39628 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 1.03715 0.00000
|
|
70 9PX -0.01737 -0.16267 0.00000 0.00000 0.00812
|
|
71 9PY 0.00000 0.00000 -0.16267 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 -0.05445 0.00000
|
|
73 10D 0 0.00000 0.00000 0.00000 0.26691 0.00000
|
|
74 10D+1 -0.15616 0.15522 0.00000 0.00000 -0.29955
|
|
75 10D-1 0.00000 0.00000 0.15522 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 0.19693 0.00000 0.00000
|
|
77 10D-2 -0.15164 0.19693 0.00000 0.00000 0.19982
|
|
78 11D 0 0.00000 0.00000 0.00000 0.20267 0.00000
|
|
79 11D+1 -0.07612 -0.10873 0.00000 0.00000 0.22811
|
|
80 11D-1 0.00000 0.00000 -0.10873 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 -0.62918 0.00000 0.00000
|
|
82 11D-2 -0.42867 -0.62918 0.00000 0.00000 0.07856
|
|
83 12D 0 0.00000 0.00000 0.00000 0.29033 0.00000
|
|
84 12D+1 -0.05501 0.37583 0.00000 0.00000 0.03967
|
|
85 12D-1 0.00000 0.00000 0.37583 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 -0.53209 0.00000 0.00000
|
|
87 12D-2 0.16691 -0.53209 0.00000 0.00000 0.66122
|
|
88 13F 0 0.00000 0.00000 0.00000 0.09203 0.00000
|
|
89 13F+1 0.34040 -0.36550 0.00000 0.00000 0.08129
|
|
90 13F-1 0.00000 0.00000 -0.36550 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.15114 0.00000 0.00000
|
|
92 13F-2 -0.03256 0.15114 0.00000 0.00000 -0.34309
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 -0.46166 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 -0.17893 0.00000
|
|
96 14F+1 -0.14735 -0.07502 0.00000 0.00000 -0.43231
|
|
97 14F-1 0.00000 0.00000 -0.07502 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 0.08596 0.00000 0.00000
|
|
99 14F-2 0.03548 0.08596 0.00000 0.00000 0.19050
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 -0.13332 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 -0.02923 0.00000
|
|
103 15G+1 -0.15696 -0.37422 0.00000 0.00000 0.26988
|
|
104 15G-1 0.00000 0.00000 -0.37422 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.13450 0.00000 0.00000
|
|
106 15G-2 0.29717 0.13450 0.00000 0.00000 -0.04829
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.16752 0.00000
|
|
109 15G+4 0.00000 0.00000 -0.16180 0.00000 0.00000
|
|
110 15G-4 0.22369 0.16180 0.00000 0.00000 -0.12513
|
|
111 3 H 1S 0.00000 0.00000 0.12846 0.13179 0.00000
|
|
112 2S 0.00000 0.00000 -0.47913 -0.33565 0.00000
|
|
113 3S 0.00000 0.00000 -1.97835 -1.48158 0.00000
|
|
114 4S 0.00000 0.00000 0.01601 -0.19019 0.00000
|
|
115 5PX -0.05812 0.18449 0.00000 0.00000 0.25579
|
|
116 5PY 0.00000 0.00000 0.07124 0.01246 0.00000
|
|
117 5PZ 0.00000 0.00000 -0.49405 0.38995 0.00000
|
|
118 6PX -0.06879 -0.10537 0.00000 0.00000 -0.26331
|
|
119 6PY 0.00000 0.00000 0.12086 0.30316 0.00000
|
|
120 6PZ 0.00000 0.00000 0.61561 -0.28362 0.00000
|
|
121 7PX -0.09864 0.20124 0.00000 0.00000 0.52888
|
|
122 7PY 0.00000 0.00000 0.67375 0.75848 0.00000
|
|
123 7PZ 0.00000 0.00000 -0.07317 0.65039 0.00000
|
|
124 8D 0 0.00000 0.00000 -0.28061 0.05196 0.00000
|
|
125 8D+1 -0.02032 0.16660 0.00000 0.00000 0.03455
|
|
126 8D-1 0.00000 0.00000 -0.02970 0.13661 0.00000
|
|
127 8D+2 0.00000 0.00000 0.09770 -0.04956 0.00000
|
|
128 8D-2 -0.10328 0.04117 0.00000 0.00000 0.12100
|
|
129 9D 0 0.00000 0.00000 0.27911 -0.03050 0.00000
|
|
130 9D+1 0.23717 -0.26367 0.00000 0.00000 -0.03352
|
|
131 9D-1 0.00000 0.00000 0.10434 -0.41384 0.00000
|
|
132 9D+2 0.00000 0.00000 -0.09343 0.30697 0.00000
|
|
133 9D-2 0.22497 -0.19634 0.00000 0.00000 -0.24655
|
|
134 10F 0 0.00000 0.00000 0.02356 -0.06437 0.00000
|
|
135 10F+1 -0.07103 0.12612 0.00000 0.00000 0.07007
|
|
136 10F-1 0.00000 0.00000 -0.25944 0.18726 0.00000
|
|
137 10F+2 0.00000 0.00000 0.14221 -0.24971 0.00000
|
|
138 10F-2 -0.31421 0.19442 0.00000 0.00000 -0.05598
|
|
139 10F+3 0.11349 -0.15024 0.00000 0.00000 -0.19162
|
|
140 10F-3 0.00000 0.00000 0.13421 -0.18338 0.00000
|
|
141 4 H 1S 0.04221 -0.11125 -0.06423 0.13179 -0.15472
|
|
142 2S -0.04553 0.41494 0.23957 -0.33565 0.12945
|
|
143 3S -0.18638 1.71331 0.98918 -1.48158 1.10449
|
|
144 4S -0.07168 -0.01386 -0.00800 -0.19019 0.15734
|
|
145 5PX -0.00519 0.09955 -0.04904 -0.01079 0.36372
|
|
146 5PY 0.03056 -0.04904 0.15618 -0.00623 0.06231
|
|
147 5PZ 0.23007 0.42786 0.24703 0.38995 0.13699
|
|
148 6PX -0.06051 0.06430 0.09796 -0.26255 -0.29693
|
|
149 6PY 0.00478 0.09796 -0.04881 -0.15158 -0.01941
|
|
150 6PZ -0.14071 -0.53313 -0.30780 -0.28362 -0.35215
|
|
151 7PX -0.14662 0.55562 0.20460 -0.65686 0.81875
|
|
152 7PY -0.02770 0.20460 0.31936 -0.37924 0.16736
|
|
153 7PZ 0.28982 0.06337 0.03658 0.65039 -0.26638
|
|
154 8D 0 -0.12280 0.24301 0.14030 0.05196 -0.00726
|
|
155 8D+1 -0.25222 0.01937 -0.08500 -0.11831 0.12338
|
|
156 8D-1 -0.13389 -0.08500 0.11752 -0.06830 0.05128
|
|
157 8D+2 -0.06901 0.02448 0.05530 0.02478 -0.16537
|
|
158 8D-2 -0.22281 0.08356 0.02448 0.04292 -0.16543
|
|
159 9D 0 0.00156 -0.24172 -0.13956 -0.03050 -0.21038
|
|
160 9D+1 0.41800 0.01234 0.15935 0.35839 -0.31706
|
|
161 9D-1 0.10440 0.15935 -0.17167 0.20692 -0.16370
|
|
162 9D+2 -0.00031 0.04456 -0.17061 -0.15348 0.24940
|
|
163 9D-2 0.22444 -0.11915 0.04456 -0.26584 0.18543
|
|
164 10F 0 -0.17320 -0.02041 -0.01178 -0.06437 0.24096
|
|
165 10F+1 -0.16554 -0.16305 -0.16695 -0.16218 -0.20712
|
|
166 10F-1 -0.05457 -0.16695 0.02973 -0.09363 -0.16004
|
|
167 10F+2 0.22700 -0.02261 0.18137 0.12485 -0.04144
|
|
168 10F-2 0.07896 0.15526 -0.02261 0.21625 -0.12777
|
|
169 10F+3 -0.05675 0.07512 -0.13012 0.00000 0.09581
|
|
170 10F-3 0.21857 -0.11623 -0.06711 -0.18338 0.03160
|
|
171 5 H 1S -0.04221 0.11125 -0.06423 0.13179 0.15472
|
|
172 2S 0.04553 -0.41494 0.23957 -0.33565 -0.12945
|
|
173 3S 0.18638 -1.71331 0.98918 -1.48158 -1.10449
|
|
174 4S 0.07168 0.01386 -0.00800 -0.19019 -0.15734
|
|
175 5PX -0.00519 0.09955 0.04904 0.01079 0.36372
|
|
176 5PY -0.03056 0.04904 0.15618 -0.00623 -0.06231
|
|
177 5PZ -0.23007 -0.42786 0.24703 0.38995 -0.13699
|
|
178 6PX -0.06051 0.06430 -0.09796 0.26255 -0.29693
|
|
179 6PY -0.00478 -0.09796 -0.04881 -0.15158 0.01941
|
|
180 6PZ 0.14071 0.53313 -0.30780 -0.28362 0.35215
|
|
181 7PX -0.14662 0.55562 -0.20460 0.65686 0.81875
|
|
182 7PY 0.02770 -0.20460 0.31936 -0.37924 -0.16736
|
|
183 7PZ -0.28982 -0.06337 0.03658 0.65039 0.26638
|
|
184 8D 0 0.12280 -0.24301 0.14030 0.05196 0.00726
|
|
185 8D+1 -0.25222 0.01937 0.08500 0.11831 0.12338
|
|
186 8D-1 0.13389 0.08500 0.11752 -0.06830 -0.05128
|
|
187 8D+2 0.06901 -0.02448 0.05530 0.02478 0.16537
|
|
188 8D-2 -0.22281 0.08356 -0.02448 -0.04292 -0.16543
|
|
189 9D 0 -0.00156 0.24172 -0.13956 -0.03050 0.21038
|
|
190 9D+1 0.41800 0.01234 -0.15935 -0.35839 -0.31706
|
|
191 9D-1 -0.10440 -0.15935 -0.17167 0.20692 0.16370
|
|
192 9D+2 0.00031 -0.04456 -0.17061 -0.15348 -0.24940
|
|
193 9D-2 0.22444 -0.11915 -0.04456 0.26584 0.18543
|
|
194 10F 0 0.17320 0.02041 -0.01178 -0.06437 -0.24096
|
|
195 10F+1 -0.16554 -0.16305 0.16695 0.16218 -0.20712
|
|
196 10F-1 0.05457 0.16695 0.02973 -0.09363 0.16004
|
|
197 10F+2 -0.22700 0.02261 0.18137 0.12485 0.04144
|
|
198 10F-2 0.07896 0.15526 0.02261 -0.21625 -0.12777
|
|
199 10F+3 -0.05675 0.07512 0.13012 0.00000 0.09581
|
|
200 10F-3 -0.21857 0.11623 -0.06711 -0.18338 -0.03160
|
|
201 6 H 1S 0.00000 0.00000 0.12846 -0.13179 0.00000
|
|
202 2S 0.00000 0.00000 -0.47913 0.33565 0.00000
|
|
203 3S 0.00000 0.00000 -1.97835 1.48158 0.00000
|
|
204 4S 0.00000 0.00000 0.01601 0.19019 0.00000
|
|
205 5PX -0.05812 -0.18449 0.00000 0.00000 0.25579
|
|
206 5PY 0.00000 0.00000 -0.07124 0.01246 0.00000
|
|
207 5PZ 0.00000 0.00000 0.49405 0.38995 0.00000
|
|
208 6PX -0.06879 0.10537 0.00000 0.00000 -0.26331
|
|
209 6PY 0.00000 0.00000 -0.12086 0.30316 0.00000
|
|
210 6PZ 0.00000 0.00000 -0.61561 -0.28362 0.00000
|
|
211 7PX -0.09864 -0.20124 0.00000 0.00000 0.52888
|
|
212 7PY 0.00000 0.00000 -0.67375 0.75848 0.00000
|
|
213 7PZ 0.00000 0.00000 0.07317 0.65039 0.00000
|
|
214 8D 0 0.00000 0.00000 -0.28061 -0.05196 0.00000
|
|
215 8D+1 0.02032 0.16660 0.00000 0.00000 -0.03455
|
|
216 8D-1 0.00000 0.00000 -0.02970 -0.13661 0.00000
|
|
217 8D+2 0.00000 0.00000 0.09770 0.04956 0.00000
|
|
218 8D-2 0.10328 0.04117 0.00000 0.00000 -0.12100
|
|
219 9D 0 0.00000 0.00000 0.27911 0.03050 0.00000
|
|
220 9D+1 -0.23717 -0.26367 0.00000 0.00000 0.03352
|
|
221 9D-1 0.00000 0.00000 0.10434 0.41384 0.00000
|
|
222 9D+2 0.00000 0.00000 -0.09343 -0.30697 0.00000
|
|
223 9D-2 -0.22497 -0.19634 0.00000 0.00000 0.24655
|
|
224 10F 0 0.00000 0.00000 -0.02356 -0.06437 0.00000
|
|
225 10F+1 -0.07103 -0.12612 0.00000 0.00000 0.07007
|
|
226 10F-1 0.00000 0.00000 0.25944 0.18726 0.00000
|
|
227 10F+2 0.00000 0.00000 -0.14221 -0.24971 0.00000
|
|
228 10F-2 -0.31421 -0.19442 0.00000 0.00000 -0.05598
|
|
229 10F+3 0.11349 0.15024 0.00000 0.00000 -0.19162
|
|
230 10F-3 0.00000 0.00000 -0.13421 -0.18338 0.00000
|
|
231 7 H 1S 0.04221 0.11125 -0.06423 -0.13179 -0.15472
|
|
232 2S -0.04553 -0.41494 0.23957 0.33565 0.12945
|
|
233 3S -0.18638 -1.71331 0.98918 1.48158 1.10449
|
|
234 4S -0.07168 0.01386 -0.00800 0.19019 0.15734
|
|
235 5PX -0.00519 -0.09955 -0.04904 0.01079 0.36372
|
|
236 5PY -0.03056 -0.04904 -0.15618 -0.00623 -0.06231
|
|
237 5PZ -0.23007 0.42786 -0.24703 0.38995 -0.13699
|
|
238 6PX -0.06051 -0.06430 0.09796 0.26255 -0.29693
|
|
239 6PY -0.00478 0.09796 0.04881 -0.15158 0.01941
|
|
240 6PZ 0.14071 -0.53313 0.30780 -0.28362 0.35215
|
|
241 7PX -0.14662 -0.55562 0.20460 0.65686 0.81875
|
|
242 7PY 0.02770 0.20460 -0.31936 -0.37924 -0.16736
|
|
243 7PZ -0.28982 0.06337 -0.03658 0.65039 0.26638
|
|
244 8D 0 -0.12280 -0.24301 0.14030 -0.05196 -0.00726
|
|
245 8D+1 0.25222 0.01937 0.08500 -0.11831 -0.12338
|
|
246 8D-1 -0.13389 0.08500 0.11752 0.06830 0.05128
|
|
247 8D+2 -0.06901 -0.02448 0.05530 -0.02478 -0.16537
|
|
248 8D-2 0.22281 0.08356 -0.02448 0.04292 0.16543
|
|
249 9D 0 0.00156 0.24172 -0.13956 0.03050 -0.21038
|
|
250 9D+1 -0.41800 0.01234 -0.15935 0.35839 0.31706
|
|
251 9D-1 0.10440 -0.15935 -0.17167 -0.20692 -0.16370
|
|
252 9D+2 -0.00031 -0.04456 -0.17061 0.15348 0.24940
|
|
253 9D-2 -0.22444 -0.11915 -0.04456 -0.26584 -0.18543
|
|
254 10F 0 0.17320 -0.02041 0.01178 -0.06437 -0.24096
|
|
255 10F+1 -0.16554 0.16305 -0.16695 0.16218 -0.20712
|
|
256 10F-1 0.05457 -0.16695 -0.02973 -0.09363 0.16004
|
|
257 10F+2 -0.22700 -0.02261 -0.18137 0.12485 0.04144
|
|
258 10F-2 0.07896 -0.15526 -0.02261 -0.21625 -0.12777
|
|
259 10F+3 -0.05675 -0.07512 -0.13012 0.00000 0.09581
|
|
260 10F-3 -0.21857 -0.11623 0.06711 -0.18338 -0.03160
|
|
261 8 H 1S -0.04221 -0.11125 -0.06423 -0.13179 0.15472
|
|
262 2S 0.04553 0.41494 0.23957 0.33565 -0.12945
|
|
263 3S 0.18638 1.71331 0.98918 1.48158 -1.10449
|
|
264 4S 0.07168 -0.01386 -0.00800 0.19019 -0.15734
|
|
265 5PX -0.00519 -0.09955 0.04904 -0.01079 0.36372
|
|
266 5PY 0.03056 0.04904 -0.15618 -0.00623 0.06231
|
|
267 5PZ 0.23007 -0.42786 -0.24703 0.38995 0.13699
|
|
268 6PX -0.06051 -0.06430 -0.09796 -0.26255 -0.29693
|
|
269 6PY 0.00478 -0.09796 0.04881 -0.15158 -0.01941
|
|
270 6PZ -0.14071 0.53313 0.30780 -0.28362 -0.35215
|
|
271 7PX -0.14662 -0.55562 -0.20460 -0.65686 0.81875
|
|
272 7PY -0.02770 -0.20460 -0.31936 -0.37924 0.16736
|
|
273 7PZ 0.28982 -0.06337 -0.03658 0.65039 -0.26638
|
|
274 8D 0 0.12280 0.24301 0.14030 -0.05196 0.00726
|
|
275 8D+1 0.25222 0.01937 -0.08500 0.11831 -0.12338
|
|
276 8D-1 0.13389 -0.08500 0.11752 0.06830 -0.05128
|
|
277 8D+2 0.06901 0.02448 0.05530 -0.02478 0.16537
|
|
278 8D-2 0.22281 0.08356 0.02448 -0.04292 0.16543
|
|
279 9D 0 -0.00156 -0.24172 -0.13956 0.03050 0.21038
|
|
280 9D+1 -0.41800 0.01234 0.15935 -0.35839 0.31706
|
|
281 9D-1 -0.10440 0.15935 -0.17167 -0.20692 0.16370
|
|
282 9D+2 0.00031 0.04456 -0.17061 0.15348 -0.24940
|
|
283 9D-2 -0.22444 -0.11915 0.04456 0.26584 -0.18543
|
|
284 10F 0 -0.17320 0.02041 0.01178 -0.06437 0.24096
|
|
285 10F+1 -0.16554 0.16305 0.16695 -0.16218 -0.20712
|
|
286 10F-1 -0.05457 0.16695 -0.02973 -0.09363 -0.16004
|
|
287 10F+2 0.22700 0.02261 -0.18137 0.12485 -0.04144
|
|
288 10F-2 0.07896 -0.15526 0.02261 0.21625 -0.12777
|
|
289 10F+3 -0.05675 -0.07512 0.13012 0.00000 0.09581
|
|
290 10F-3 0.21857 0.11623 0.06711 -0.18338 0.03160
|
|
226 227 228 229 230
|
|
(EU)--V (A2G)--V (A2U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 8.21979 8.24779 8.29978 8.47133 8.47133
|
|
1 1 C 1S 0.00000 0.00000 -0.01549 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.10179 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.31390 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 3.19214 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.88987 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.32207 0.00000
|
|
7 6PY -0.05485 0.00000 0.00000 0.00000 0.32207
|
|
8 6PZ 0.00000 0.00000 -0.18503 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 1.51421 0.00000
|
|
10 7PY -0.37118 0.00000 0.00000 0.00000 -1.51421
|
|
11 7PZ 0.00000 0.00000 1.05457 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 2.36298 0.00000
|
|
13 8PY -0.61165 0.00000 0.00000 0.00000 -2.36298
|
|
14 8PZ 0.00000 0.00000 -0.80632 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.54352 0.00000
|
|
16 9PY -0.00812 0.00000 0.00000 0.00000 -0.54352
|
|
17 9PZ 0.00000 0.00000 0.12882 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.25834 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.26583 0.00000
|
|
20 10D-1 -0.29955 0.00000 0.00000 0.00000 -0.26583
|
|
21 10D+2 0.19982 0.00000 0.00000 0.00000 0.11234
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.11234 0.00000
|
|
23 11D 0 0.00000 0.00000 1.00898 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.31300 0.00000
|
|
25 11D-1 0.22811 0.00000 0.00000 0.00000 -0.31300
|
|
26 11D+2 0.07856 0.00000 0.00000 0.00000 -0.01104
|
|
27 11D-2 0.00000 0.00000 0.00000 0.01104 0.00000
|
|
28 12D 0 0.00000 0.00000 0.14371 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 1.56554 0.00000
|
|
30 12D-1 0.03967 0.00000 0.00000 0.00000 -1.56554
|
|
31 12D+2 0.66122 0.00000 0.00000 0.00000 -0.06054
|
|
32 12D-2 0.00000 0.00000 0.00000 0.06054 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.29154 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.08856 0.00000
|
|
35 13F-1 -0.08129 0.00000 0.00000 0.00000 -0.08856
|
|
36 13F+2 0.34309 0.00000 0.00000 0.00000 0.13969
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.13969 0.00000
|
|
38 13F+3 0.00000 0.46957 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.04395 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.08716 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00101 0.00000
|
|
42 14F-1 0.43231 0.00000 0.00000 0.00000 -0.00101
|
|
43 14F+2 -0.19050 0.00000 0.00000 0.00000 0.17830
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.17830 0.00000
|
|
45 14F+3 0.00000 -0.35154 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.17072 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.02663 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.49428 0.00000
|
|
49 15G-1 0.26988 0.00000 0.00000 0.00000 0.49428
|
|
50 15G+2 -0.04829 0.00000 0.00000 0.00000 0.24146
|
|
51 15G-2 0.00000 0.00000 0.00000 -0.24146 0.00000
|
|
52 15G+3 0.00000 0.10443 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.23232 0.00000 0.00000
|
|
54 15G+4 0.12513 0.00000 0.00000 0.00000 -0.22639
|
|
55 15G-4 0.00000 0.00000 0.00000 -0.22639 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.01549 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.10179 0.00000 0.00000
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58 3S 0.00000 0.00000 -0.31390 0.00000 0.00000
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59 4S 0.00000 0.00000 -3.19214 0.00000 0.00000
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60 5S 0.00000 0.00000 -1.88987 0.00000 0.00000
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61 6PX 0.00000 0.00000 0.00000 0.32207 0.00000
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62 6PY -0.05485 0.00000 0.00000 0.00000 -0.32207
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63 6PZ 0.00000 0.00000 -0.18503 0.00000 0.00000
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64 7PX 0.00000 0.00000 0.00000 -1.51421 0.00000
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65 7PY -0.37118 0.00000 0.00000 0.00000 1.51421
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66 7PZ 0.00000 0.00000 1.05457 0.00000 0.00000
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67 8PX 0.00000 0.00000 0.00000 -2.36298 0.00000
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68 8PY -0.61165 0.00000 0.00000 0.00000 2.36298
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69 8PZ 0.00000 0.00000 -0.80632 0.00000 0.00000
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70 9PX 0.00000 0.00000 0.00000 -0.54352 0.00000
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71 9PY -0.00812 0.00000 0.00000 0.00000 0.54352
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72 9PZ 0.00000 0.00000 0.12882 0.00000 0.00000
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73 10D 0 0.00000 0.00000 0.25834 0.00000 0.00000
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74 10D+1 0.00000 0.00000 0.00000 0.26583 0.00000
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75 10D-1 0.29955 0.00000 0.00000 0.00000 -0.26583
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76 10D+2 -0.19982 0.00000 0.00000 0.00000 0.11234
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77 10D-2 0.00000 0.00000 0.00000 -0.11234 0.00000
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78 11D 0 0.00000 0.00000 -1.00898 0.00000 0.00000
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79 11D+1 0.00000 0.00000 0.00000 0.31300 0.00000
|
|
80 11D-1 -0.22811 0.00000 0.00000 0.00000 -0.31300
|
|
81 11D+2 -0.07856 0.00000 0.00000 0.00000 -0.01104
|
|
82 11D-2 0.00000 0.00000 0.00000 0.01104 0.00000
|
|
83 12D 0 0.00000 0.00000 -0.14371 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 1.56554 0.00000
|
|
85 12D-1 -0.03967 0.00000 0.00000 0.00000 -1.56554
|
|
86 12D+2 -0.66122 0.00000 0.00000 0.00000 -0.06054
|
|
87 12D-2 0.00000 0.00000 0.00000 0.06054 0.00000
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|
88 13F 0 0.00000 0.00000 -0.29154 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 -0.08856 0.00000
|
|
90 13F-1 -0.08129 0.00000 0.00000 0.00000 0.08856
|
|
91 13F+2 0.34309 0.00000 0.00000 0.00000 -0.13969
|
|
92 13F-2 0.00000 0.00000 0.00000 0.13969 0.00000
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|
93 13F+3 0.00000 -0.46957 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 -0.04395 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 0.08716 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 -0.00101 0.00000
|
|
97 14F-1 0.43231 0.00000 0.00000 0.00000 0.00101
|
|
98 14F+2 -0.19050 0.00000 0.00000 0.00000 -0.17830
|
|
99 14F-2 0.00000 0.00000 0.00000 0.17830 0.00000
|
|
100 14F+3 0.00000 0.35154 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 -0.17072 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 0.02663 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 -0.49428 0.00000
|
|
104 15G-1 -0.26988 0.00000 0.00000 0.00000 0.49428
|
|
105 15G+2 0.04829 0.00000 0.00000 0.00000 0.24146
|
|
106 15G-2 0.00000 0.00000 0.00000 -0.24146 0.00000
|
|
107 15G+3 0.00000 0.10443 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.23232 0.00000 0.00000
|
|
109 15G+4 -0.12513 0.00000 0.00000 0.00000 -0.22639
|
|
110 15G-4 0.00000 0.00000 0.00000 -0.22639 0.00000
|
|
111 3 H 1S -0.17865 0.00000 0.07622 0.00000 -0.09179
|
|
112 2S 0.14948 0.00000 -0.15392 0.00000 0.33196
|
|
113 3S 1.27536 0.00000 -0.87835 0.00000 3.53293
|
|
114 4S 0.18168 0.00000 -0.26442 0.00000 0.47514
|
|
115 5PX 0.00000 0.28468 0.00000 -0.07975 0.00000
|
|
116 5PY -0.39970 0.00000 0.13325 0.00000 -0.17412
|
|
117 5PZ 0.15818 0.00000 -0.08083 0.00000 -0.10575
|
|
118 6PX 0.00000 -0.33705 0.00000 -0.07543 0.00000
|
|
119 6PY 0.30814 0.00000 0.10441 0.00000 -0.40359
|
|
120 6PZ -0.40663 0.00000 0.09611 0.00000 -0.01322
|
|
121 7PX 0.00000 0.25183 0.00000 -0.63592 0.00000
|
|
122 7PY -0.91537 0.00000 0.57104 0.00000 -1.98100
|
|
123 7PZ -0.30759 0.00000 0.01474 0.00000 -0.18532
|
|
124 8D 0 -0.00838 0.00000 -0.30027 0.00000 0.17783
|
|
125 8D+1 0.00000 0.37118 0.00000 0.10182 0.00000
|
|
126 8D-1 -0.15299 0.00000 0.07874 0.00000 -0.05334
|
|
127 8D+2 0.26090 0.00000 -0.02957 0.00000 0.33527
|
|
128 8D-2 0.00000 0.06371 0.00000 -0.18817 0.00000
|
|
129 9D 0 -0.24292 0.00000 0.31597 0.00000 -0.56719
|
|
130 9D+1 0.00000 -0.20218 0.00000 0.22836 0.00000
|
|
131 9D-1 0.41157 0.00000 0.00738 0.00000 0.34112
|
|
132 9D+2 -0.32942 0.00000 0.43229 0.00000 -0.77974
|
|
133 9D-2 0.00000 -0.23460 0.00000 0.37993 0.00000
|
|
134 10F 0 0.27823 0.00000 0.00554 0.00000 0.21346
|
|
135 10F+1 0.00000 -0.06885 0.00000 -0.08679 0.00000
|
|
136 10F-1 0.29952 0.00000 -0.20069 0.00000 0.25571
|
|
137 10F+2 0.15169 0.00000 0.04216 0.00000 0.23499
|
|
138 10F-2 0.00000 0.14056 0.00000 -0.35559 0.00000
|
|
139 10F+3 0.00000 -0.22717 0.00000 0.04805 0.00000
|
|
140 10F-3 0.03649 0.00000 -0.37666 0.00000 0.20590
|
|
141 4 H 1S 0.08933 0.00000 0.07622 -0.07949 0.04589
|
|
142 2S -0.07474 0.00000 -0.15392 0.28748 -0.16598
|
|
143 3S -0.63768 0.00000 -0.87835 3.05961 -1.76646
|
|
144 4S -0.09084 0.00000 -0.26442 0.41148 -0.23757
|
|
145 5PX -0.06231 -0.14234 -0.11539 0.11065 -0.10993
|
|
146 5PY -0.29177 0.24654 -0.06662 0.10993 0.01628
|
|
147 5PZ -0.07909 0.00000 -0.08083 -0.09158 0.05288
|
|
148 6PX 0.01941 0.16853 -0.09042 0.28383 -0.20742
|
|
149 6PY 0.27452 -0.29189 -0.05221 0.20742 -0.04433
|
|
150 6PZ 0.20332 0.00000 0.09611 -0.01145 0.00661
|
|
151 7PX -0.16736 -0.12592 -0.49453 1.32677 -1.13316
|
|
152 7PY -0.62550 0.21809 -0.28552 1.13316 -0.01831
|
|
153 7PZ 0.15380 0.00000 0.01474 -0.16049 0.09266
|
|
154 8D 0 0.00419 0.00000 -0.30027 0.15400 -0.08891
|
|
155 8D+1 -0.05128 -0.18559 -0.06819 0.06546 0.02099
|
|
156 8D-1 -0.06416 0.32145 -0.03937 -0.02099 -0.08970
|
|
157 8D+2 -0.02553 0.05517 0.01478 -0.06370 0.22494
|
|
158 8D-2 0.16537 -0.03186 0.02561 -0.29850 0.06370
|
|
159 9D 0 0.12146 0.00000 0.31597 -0.49120 0.28360
|
|
160 9D+1 0.16370 0.10109 -0.00639 -0.19875 0.24659
|
|
161 9D-1 0.12804 -0.17510 -0.00369 -0.24659 -0.08599
|
|
162 9D+2 0.10256 -0.20317 -0.21614 0.17313 -0.47988
|
|
163 9D-2 -0.24940 0.11730 -0.37437 0.67979 -0.17313
|
|
164 10F 0 -0.13912 0.00000 0.00554 0.18486 -0.10673
|
|
165 10F+1 0.16004 0.03443 0.17380 -0.21348 0.07314
|
|
166 10F-1 0.02233 -0.05963 0.10034 -0.07314 0.12902
|
|
167 10F+2 0.07991 0.12173 -0.02108 0.05222 0.32544
|
|
168 10F-2 0.04144 -0.07028 -0.03651 -0.26514 -0.05222
|
|
169 10F+3 0.16595 -0.22717 0.00000 -0.02402 -0.04161
|
|
170 10F-3 -0.01825 0.00000 -0.37666 0.17831 -0.10295
|
|
171 5 H 1S 0.08933 0.00000 0.07622 0.07949 0.04589
|
|
172 2S -0.07474 0.00000 -0.15392 -0.28748 -0.16598
|
|
173 3S -0.63768 0.00000 -0.87835 -3.05961 -1.76646
|
|
174 4S -0.09084 0.00000 -0.26442 -0.41148 -0.23757
|
|
175 5PX 0.06231 -0.14234 0.11539 0.11065 0.10993
|
|
176 5PY -0.29177 -0.24654 -0.06662 -0.10993 0.01628
|
|
177 5PZ -0.07909 0.00000 -0.08083 0.09158 0.05288
|
|
178 6PX -0.01941 0.16853 0.09042 0.28383 0.20742
|
|
179 6PY 0.27452 0.29189 -0.05221 -0.20742 -0.04433
|
|
180 6PZ 0.20332 0.00000 0.09611 0.01145 0.00661
|
|
181 7PX 0.16736 -0.12592 0.49453 1.32677 1.13316
|
|
182 7PY -0.62550 -0.21809 -0.28552 -1.13316 -0.01831
|
|
183 7PZ 0.15380 0.00000 0.01474 0.16049 0.09266
|
|
184 8D 0 0.00419 0.00000 -0.30027 -0.15400 -0.08891
|
|
185 8D+1 0.05128 -0.18559 0.06819 0.06546 -0.02099
|
|
186 8D-1 -0.06416 -0.32145 -0.03937 0.02099 -0.08970
|
|
187 8D+2 -0.02553 -0.05517 0.01478 0.06370 0.22494
|
|
188 8D-2 -0.16537 -0.03186 -0.02561 -0.29850 -0.06370
|
|
189 9D 0 0.12146 0.00000 0.31597 0.49120 0.28360
|
|
190 9D+1 -0.16370 0.10109 0.00639 -0.19875 -0.24659
|
|
191 9D-1 0.12804 0.17510 -0.00369 0.24659 -0.08599
|
|
192 9D+2 0.10256 0.20317 -0.21614 -0.17313 -0.47988
|
|
193 9D-2 0.24940 0.11730 0.37437 0.67979 0.17313
|
|
194 10F 0 -0.13912 0.00000 0.00554 -0.18486 -0.10673
|
|
195 10F+1 -0.16004 0.03443 -0.17380 -0.21348 -0.07314
|
|
196 10F-1 0.02233 0.05963 0.10034 0.07314 0.12902
|
|
197 10F+2 0.07991 -0.12173 -0.02108 -0.05222 0.32544
|
|
198 10F-2 -0.04144 -0.07028 0.03651 -0.26514 0.05222
|
|
199 10F+3 -0.16595 -0.22717 0.00000 -0.02402 0.04161
|
|
200 10F-3 -0.01825 0.00000 -0.37666 -0.17831 -0.10295
|
|
201 6 H 1S 0.17865 0.00000 -0.07622 0.00000 -0.09179
|
|
202 2S -0.14948 0.00000 0.15392 0.00000 0.33196
|
|
203 3S -1.27536 0.00000 0.87835 0.00000 3.53293
|
|
204 4S -0.18168 0.00000 0.26442 0.00000 0.47514
|
|
205 5PX 0.00000 -0.28468 0.00000 0.07975 0.00000
|
|
206 5PY -0.39970 0.00000 0.13325 0.00000 0.17412
|
|
207 5PZ 0.15818 0.00000 -0.08083 0.00000 0.10575
|
|
208 6PX 0.00000 0.33705 0.00000 0.07543 0.00000
|
|
209 6PY 0.30814 0.00000 0.10441 0.00000 0.40359
|
|
210 6PZ -0.40663 0.00000 0.09611 0.00000 0.01322
|
|
211 7PX 0.00000 -0.25183 0.00000 0.63592 0.00000
|
|
212 7PY -0.91537 0.00000 0.57104 0.00000 1.98100
|
|
213 7PZ -0.30759 0.00000 0.01474 0.00000 0.18532
|
|
214 8D 0 0.00838 0.00000 0.30027 0.00000 0.17783
|
|
215 8D+1 0.00000 0.37118 0.00000 0.10182 0.00000
|
|
216 8D-1 0.15299 0.00000 -0.07874 0.00000 -0.05334
|
|
217 8D+2 -0.26090 0.00000 0.02957 0.00000 0.33527
|
|
218 8D-2 0.00000 0.06371 0.00000 -0.18817 0.00000
|
|
219 9D 0 0.24292 0.00000 -0.31597 0.00000 -0.56719
|
|
220 9D+1 0.00000 -0.20218 0.00000 0.22836 0.00000
|
|
221 9D-1 -0.41157 0.00000 -0.00738 0.00000 0.34112
|
|
222 9D+2 0.32942 0.00000 -0.43229 0.00000 -0.77974
|
|
223 9D-2 0.00000 -0.23460 0.00000 0.37993 0.00000
|
|
224 10F 0 0.27823 0.00000 0.00554 0.00000 -0.21346
|
|
225 10F+1 0.00000 0.06885 0.00000 0.08679 0.00000
|
|
226 10F-1 0.29952 0.00000 -0.20069 0.00000 -0.25571
|
|
227 10F+2 0.15169 0.00000 0.04216 0.00000 -0.23499
|
|
228 10F-2 0.00000 -0.14056 0.00000 0.35559 0.00000
|
|
229 10F+3 0.00000 0.22717 0.00000 -0.04805 0.00000
|
|
230 10F-3 0.03649 0.00000 -0.37666 0.00000 -0.20590
|
|
231 7 H 1S -0.08933 0.00000 -0.07622 0.07949 0.04589
|
|
232 2S 0.07474 0.00000 0.15392 -0.28748 -0.16598
|
|
233 3S 0.63768 0.00000 0.87835 -3.05961 -1.76646
|
|
234 4S 0.09084 0.00000 0.26442 -0.41148 -0.23757
|
|
235 5PX 0.06231 0.14234 0.11539 -0.11065 -0.10993
|
|
236 5PY -0.29177 0.24654 -0.06662 0.10993 -0.01628
|
|
237 5PZ -0.07909 0.00000 -0.08083 -0.09158 -0.05288
|
|
238 6PX -0.01941 -0.16853 0.09042 -0.28383 -0.20742
|
|
239 6PY 0.27452 -0.29189 -0.05221 0.20742 0.04433
|
|
240 6PZ 0.20332 0.00000 0.09611 -0.01145 -0.00661
|
|
241 7PX 0.16736 0.12592 0.49453 -1.32677 -1.13316
|
|
242 7PY -0.62550 0.21809 -0.28552 1.13316 0.01831
|
|
243 7PZ 0.15380 0.00000 0.01474 -0.16049 -0.09266
|
|
244 8D 0 -0.00419 0.00000 0.30027 -0.15400 -0.08891
|
|
245 8D+1 -0.05128 -0.18559 -0.06819 0.06546 -0.02099
|
|
246 8D-1 0.06416 -0.32145 0.03937 0.02099 -0.08970
|
|
247 8D+2 0.02553 -0.05517 -0.01478 0.06370 0.22494
|
|
248 8D-2 0.16537 -0.03186 0.02561 -0.29850 -0.06370
|
|
249 9D 0 -0.12146 0.00000 -0.31597 0.49120 0.28360
|
|
250 9D+1 0.16370 0.10109 -0.00639 -0.19875 -0.24659
|
|
251 9D-1 -0.12804 0.17510 0.00369 0.24659 -0.08599
|
|
252 9D+2 -0.10256 0.20317 0.21614 -0.17313 -0.47988
|
|
253 9D-2 -0.24940 0.11730 -0.37437 0.67979 0.17313
|
|
254 10F 0 -0.13912 0.00000 0.00554 0.18486 0.10673
|
|
255 10F+1 -0.16004 -0.03443 -0.17380 0.21348 0.07314
|
|
256 10F-1 0.02233 -0.05963 0.10034 -0.07314 -0.12902
|
|
257 10F+2 0.07991 0.12173 -0.02108 0.05222 -0.32544
|
|
258 10F-2 -0.04144 0.07028 0.03651 0.26514 -0.05222
|
|
259 10F+3 -0.16595 0.22717 0.00000 0.02402 -0.04161
|
|
260 10F-3 -0.01825 0.00000 -0.37666 0.17831 0.10295
|
|
261 8 H 1S -0.08933 0.00000 -0.07622 -0.07949 0.04589
|
|
262 2S 0.07474 0.00000 0.15392 0.28748 -0.16598
|
|
263 3S 0.63768 0.00000 0.87835 3.05961 -1.76646
|
|
264 4S 0.09084 0.00000 0.26442 0.41148 -0.23757
|
|
265 5PX -0.06231 0.14234 -0.11539 -0.11065 0.10993
|
|
266 5PY -0.29177 -0.24654 -0.06662 -0.10993 -0.01628
|
|
267 5PZ -0.07909 0.00000 -0.08083 0.09158 -0.05288
|
|
268 6PX 0.01941 -0.16853 -0.09042 -0.28383 0.20742
|
|
269 6PY 0.27452 0.29189 -0.05221 -0.20742 0.04433
|
|
270 6PZ 0.20332 0.00000 0.09611 0.01145 -0.00661
|
|
271 7PX -0.16736 0.12592 -0.49453 -1.32677 1.13316
|
|
272 7PY -0.62550 -0.21809 -0.28552 -1.13316 0.01831
|
|
273 7PZ 0.15380 0.00000 0.01474 0.16049 -0.09266
|
|
274 8D 0 -0.00419 0.00000 0.30027 0.15400 -0.08891
|
|
275 8D+1 0.05128 -0.18559 0.06819 0.06546 0.02099
|
|
276 8D-1 0.06416 0.32145 0.03937 -0.02099 -0.08970
|
|
277 8D+2 0.02553 0.05517 -0.01478 -0.06370 0.22494
|
|
278 8D-2 -0.16537 -0.03186 -0.02561 -0.29850 0.06370
|
|
279 9D 0 -0.12146 0.00000 -0.31597 -0.49120 0.28360
|
|
280 9D+1 -0.16370 0.10109 0.00639 -0.19875 0.24659
|
|
281 9D-1 -0.12804 -0.17510 0.00369 -0.24659 -0.08599
|
|
282 9D+2 -0.10256 -0.20317 0.21614 0.17313 -0.47988
|
|
283 9D-2 0.24940 0.11730 0.37437 0.67979 -0.17313
|
|
284 10F 0 -0.13912 0.00000 0.00554 -0.18486 0.10673
|
|
285 10F+1 0.16004 -0.03443 0.17380 0.21348 -0.07314
|
|
286 10F-1 0.02233 0.05963 0.10034 0.07314 -0.12902
|
|
287 10F+2 0.07991 -0.12173 -0.02108 -0.05222 -0.32544
|
|
288 10F-2 0.04144 0.07028 -0.03651 0.26514 0.05222
|
|
289 10F+3 0.16595 0.22717 0.00000 0.02402 0.04161
|
|
290 10F-3 -0.01825 0.00000 -0.37666 -0.17831 0.10295
|
|
231 232 233 234 235
|
|
(A1G)--V (EU)--V (EU)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 8.47613 8.55649 8.55649 8.65470 8.65470
|
|
1 1 C 1S 0.01386 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.09990 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.04715 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 4.78244 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 1.34694 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.26945 0.00000 -0.23211 0.00000
|
|
7 6PY 0.00000 0.00000 -0.26945 0.00000 0.23211
|
|
8 6PZ -0.25170 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 1.11601 0.00000 0.27550 0.00000
|
|
10 7PY 0.00000 0.00000 1.11601 0.00000 -0.27550
|
|
11 7PZ 1.26274 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 1.17794 0.00000 0.51810 0.00000
|
|
13 8PY 0.00000 0.00000 1.17794 0.00000 -0.51810
|
|
14 8PZ 0.50262 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.21461 0.00000 0.10865 0.00000
|
|
16 9PY 0.00000 0.00000 0.21461 0.00000 -0.10865
|
|
17 9PZ 0.20873 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.37740 0.00000 0.00000 0.00000 0.00000
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273 7PZ -0.32224 -0.04045 -0.02336 -0.44262 0.25554
|
|
274 8D 0 -0.15353 -0.19122 -0.11040 -0.10248 0.05917
|
|
275 8D+1 -0.20575 -0.05920 -0.18308 0.05275 0.25995
|
|
276 8D-1 -0.11879 -0.18308 0.15220 -0.25995 -0.35292
|
|
277 8D+2 0.06822 -0.12483 0.19243 0.09438 0.27749
|
|
278 8D-2 0.11816 0.04829 -0.12483 -0.16851 -0.09438
|
|
279 9D 0 0.20459 0.34754 0.20065 -0.05609 0.03238
|
|
280 9D+1 0.39767 -0.01146 0.37627 0.09645 -0.23060
|
|
281 9D-1 0.22959 0.37627 -0.44594 0.23060 0.16982
|
|
282 9D+2 -0.22610 0.08629 -0.45532 -0.10399 -0.30075
|
|
283 9D-2 -0.39162 -0.35568 0.08629 0.18067 0.10399
|
|
284 10F 0 0.13200 0.15032 0.08678 -0.08536 0.04928
|
|
285 10F+1 -0.00767 -0.07396 0.06552 -0.04773 0.02649
|
|
286 10F-1 -0.00443 0.06552 -0.14961 -0.02649 0.01715
|
|
287 10F+2 -0.10068 0.16151 -0.42173 0.05294 -0.05155
|
|
288 10F-2 -0.17438 -0.23523 0.16151 0.11268 -0.05294
|
|
289 10F+3 0.00000 -0.08964 0.15526 0.01533 0.02655
|
|
290 10F-3 0.20900 0.13875 0.08011 -0.05194 0.02999
|
|
236 237 238 239 240
|
|
(A1G)--V (A2U)--V (A1U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 8.67551 8.68728 8.72194 8.81959 8.81959
|
|
1 1 C 1S 0.00272 0.05205 0.00000 0.00000 0.00000
|
|
2 2S -0.05433 -0.16235 0.00000 0.00000 0.00000
|
|
3 3S -1.44496 -3.24745 0.00000 0.00000 0.00000
|
|
4 4S 5.82612 11.00739 0.00000 0.00000 0.00000
|
|
5 5S 1.75580 1.77501 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.21852
|
|
7 6PY 0.00000 0.00000 0.00000 0.21852 0.00000
|
|
8 6PZ -0.19529 -0.04898 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.50452
|
|
10 7PY 0.00000 0.00000 0.00000 -0.50452 0.00000
|
|
11 7PZ 0.25683 -0.03020 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.56322
|
|
13 8PY 0.00000 0.00000 0.00000 -0.56322 0.00000
|
|
14 8PZ 1.30474 0.69507 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.02053
|
|
16 9PY 0.00000 0.00000 0.00000 -0.02053 0.00000
|
|
17 9PZ 0.09632 0.18039 0.00000 0.00000 0.00000
|
|
18 10D 0 0.41443 0.24604 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.01453
|
|
20 10D-1 0.00000 0.00000 0.00000 0.01453 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.30158 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.30158
|
|
23 11D 0 -0.83245 -0.10146 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.02800
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.02800 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 1.11555 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.11555
|
|
28 12D 0 -0.10010 0.11883 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 1.81599
|
|
30 12D-1 0.00000 0.00000 0.00000 1.81599 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.55358 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.55358
|
|
33 13F 0 -0.15528 -0.18186 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.06610
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.06610 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.04528 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.04528
|
|
38 13F+3 0.00000 0.00000 -0.12983 0.00000 0.00000
|
|
39 13F-3 0.04795 0.04303 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.03858 -0.64107 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.19010
|
|
42 14F-1 0.00000 0.00000 0.00000 0.19010 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.42160 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.42160
|
|
45 14F+3 0.00000 0.00000 0.82650 0.00000 0.00000
|
|
46 14F-3 -1.11737 -0.89630 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00981 0.15893 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.38990
|
|
49 15G-1 0.00000 0.00000 0.00000 0.38990 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.09550 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.09550
|
|
52 15G+3 0.00000 0.00000 0.13760 0.00000 0.00000
|
|
53 15G-3 -0.14527 -0.21674 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.13911 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.13911
|
|
56 2 C 1S 0.00272 -0.05205 0.00000 0.00000 0.00000
|
|
57 2S -0.05433 0.16235 0.00000 0.00000 0.00000
|
|
58 3S -1.44496 3.24745 0.00000 0.00000 0.00000
|
|
59 4S 5.82612 -11.00739 0.00000 0.00000 0.00000
|
|
60 5S 1.75580 -1.77501 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 -0.21852
|
|
62 6PY 0.00000 0.00000 0.00000 -0.21852 0.00000
|
|
63 6PZ 0.19529 -0.04898 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.50452
|
|
65 7PY 0.00000 0.00000 0.00000 0.50452 0.00000
|
|
66 7PZ -0.25683 -0.03020 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.56322
|
|
68 8PY 0.00000 0.00000 0.00000 0.56322 0.00000
|
|
69 8PZ -1.30474 0.69507 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.02053
|
|
71 9PY 0.00000 0.00000 0.00000 0.02053 0.00000
|
|
72 9PZ -0.09632 0.18039 0.00000 0.00000 0.00000
|
|
73 10D 0 0.41443 -0.24604 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.01453
|
|
75 10D-1 0.00000 0.00000 0.00000 0.01453 0.00000
|
|
76 10D+2 0.00000 0.00000 0.00000 -0.30158 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 -0.30158
|
|
78 11D 0 -0.83245 0.10146 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 -0.02800
|
|
80 11D-1 0.00000 0.00000 0.00000 -0.02800 0.00000
|
|
81 11D+2 0.00000 0.00000 0.00000 1.11555 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 1.11555
|
|
83 12D 0 -0.10010 -0.11883 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 1.81599
|
|
85 12D-1 0.00000 0.00000 0.00000 1.81599 0.00000
|
|
86 12D+2 0.00000 0.00000 0.00000 0.55358 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.55358
|
|
88 13F 0 0.15528 -0.18186 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.06610
|
|
90 13F-1 0.00000 0.00000 0.00000 0.06610 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00000 0.04528 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.04528
|
|
93 13F+3 0.00000 0.00000 -0.12983 0.00000 0.00000
|
|
94 13F-3 -0.04795 0.04303 0.00000 0.00000 0.00000
|
|
95 14F 0 0.03858 -0.64107 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 -0.19010
|
|
97 14F-1 0.00000 0.00000 0.00000 -0.19010 0.00000
|
|
98 14F+2 0.00000 0.00000 0.00000 -0.42160 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 -0.42160
|
|
100 14F+3 0.00000 0.00000 0.82650 0.00000 0.00000
|
|
101 14F-3 1.11737 -0.89630 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00981 -0.15893 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.38990
|
|
104 15G-1 0.00000 0.00000 0.00000 0.38990 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00000 -0.09550 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 -0.09550
|
|
107 15G+3 0.00000 0.00000 -0.13760 0.00000 0.00000
|
|
108 15G-3 -0.14527 0.21674 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.13911 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 -0.13911
|
|
111 3 H 1S 0.18606 0.31181 0.00000 -0.19877 0.00000
|
|
112 2S -0.93736 -1.28292 0.00000 0.85539 0.00000
|
|
113 3S -1.82218 -2.27628 0.00000 -0.26696 0.00000
|
|
114 4S -0.22415 -0.24693 0.00000 0.05119 0.00000
|
|
115 5PX 0.00000 0.00000 -0.31393 0.00000 0.14413
|
|
116 5PY 0.11058 0.08871 0.00000 -0.08305 0.00000
|
|
117 5PZ -0.12378 0.04323 0.00000 0.10029 0.00000
|
|
118 6PX 0.00000 0.00000 0.60649 0.00000 -0.36552
|
|
119 6PY 0.26497 0.38867 0.00000 -0.31104 0.00000
|
|
120 6PZ 0.42225 0.20898 0.00000 -0.38198 0.00000
|
|
121 7PX 0.00000 0.00000 0.07322 0.00000 -0.71276
|
|
122 7PY 0.73527 1.06761 0.00000 0.05606 0.00000
|
|
123 7PZ 0.32674 0.33997 0.00000 -0.61656 0.00000
|
|
124 8D 0 0.33795 0.07966 0.00000 -0.10556 0.00000
|
|
125 8D+1 0.00000 0.00000 0.47040 0.00000 0.46276
|
|
126 8D-1 0.00239 0.03407 0.00000 -0.11295 0.00000
|
|
127 8D+2 -0.28927 -0.36607 0.00000 0.15984 0.00000
|
|
128 8D-2 0.00000 0.00000 -0.07131 0.00000 -0.41794
|
|
129 9D 0 -0.36354 -0.06507 0.00000 0.02066 0.00000
|
|
130 9D+1 0.00000 0.00000 -0.45854 0.00000 -0.26086
|
|
131 9D-1 -0.09522 -0.04104 0.00000 0.39614 0.00000
|
|
132 9D+2 0.33483 0.31838 0.00000 -0.13371 0.00000
|
|
133 9D-2 0.00000 0.00000 -0.13171 0.00000 0.63487
|
|
134 10F 0 0.13490 0.12658 0.00000 0.14145 0.00000
|
|
135 10F+1 0.00000 0.00000 0.08382 0.00000 -0.06630
|
|
136 10F-1 0.04578 -0.01536 0.00000 0.05526 0.00000
|
|
137 10F+2 0.03774 0.13935 0.00000 0.05189 0.00000
|
|
138 10F-2 0.00000 0.00000 0.08130 0.00000 -0.00923
|
|
139 10F+3 0.00000 0.00000 0.01510 0.00000 0.06159
|
|
140 10F-3 -0.04551 0.08944 0.00000 -0.11770 0.00000
|
|
141 4 H 1S 0.18606 0.31181 0.00000 0.09938 0.17214
|
|
142 2S -0.93736 -1.28292 0.00000 -0.42770 -0.74079
|
|
143 3S -1.82218 -2.27628 0.00000 0.13348 0.23120
|
|
144 4S -0.22415 -0.24693 0.00000 -0.02560 -0.04433
|
|
145 5PX -0.09577 -0.07682 0.15697 -0.09837 -0.02626
|
|
146 5PY -0.05529 -0.04435 -0.27187 0.08733 -0.09837
|
|
147 5PZ -0.12378 0.04323 0.00000 -0.05015 -0.08686
|
|
148 6PX -0.22947 -0.33660 -0.30325 0.02359 -0.32466
|
|
149 6PY -0.13249 -0.19434 0.52524 -0.35190 0.02359
|
|
150 6PZ 0.42225 0.20898 0.00000 0.19099 0.33080
|
|
151 7PX -0.63676 -0.92457 -0.03661 0.33291 -0.13615
|
|
152 7PY -0.36763 -0.53380 0.06341 -0.52056 0.33291
|
|
153 7PZ 0.32674 0.33997 0.00000 0.30828 0.53395
|
|
154 8D 0 0.33795 0.07966 0.00000 0.05278 0.09141
|
|
155 8D+1 -0.00207 -0.02950 -0.23520 -0.24929 0.03098
|
|
156 8D-1 -0.00119 -0.01703 0.40738 0.31884 -0.24929
|
|
157 8D+2 0.14463 0.18304 -0.06176 -0.27350 0.25018
|
|
158 8D-2 0.25051 0.31703 0.03565 0.25018 0.01539
|
|
159 9D 0 -0.36354 -0.06507 0.00000 -0.01033 -0.01790
|
|
160 9D+1 0.08246 0.03554 0.22927 0.28449 0.23189
|
|
161 9D-1 0.04761 0.02052 -0.39711 -0.09661 0.28449
|
|
162 9D+2 -0.16741 -0.15919 -0.11407 0.44273 -0.33281
|
|
163 9D-2 -0.28997 -0.27573 0.06586 -0.33281 0.05844
|
|
164 10F 0 0.13490 0.12658 0.00000 -0.07073 -0.12250
|
|
165 10F+1 -0.03964 0.01330 -0.04191 0.05263 0.02487
|
|
166 10F-1 -0.02289 0.00768 0.07259 -0.03591 0.05263
|
|
167 10F+2 -0.01887 -0.06967 0.07041 0.00605 0.02647
|
|
168 10F-2 -0.03268 -0.12068 -0.04065 0.02647 0.03661
|
|
169 10F+3 0.00000 0.00000 0.01510 0.05334 -0.03080
|
|
170 10F-3 -0.04551 0.08944 0.00000 0.05885 0.10193
|
|
171 5 H 1S 0.18606 0.31181 0.00000 0.09938 -0.17214
|
|
172 2S -0.93736 -1.28292 0.00000 -0.42770 0.74079
|
|
173 3S -1.82218 -2.27628 0.00000 0.13348 -0.23120
|
|
174 4S -0.22415 -0.24693 0.00000 -0.02560 0.04433
|
|
175 5PX 0.09577 0.07682 0.15697 0.09837 -0.02626
|
|
176 5PY -0.05529 -0.04435 0.27187 0.08733 0.09837
|
|
177 5PZ -0.12378 0.04323 0.00000 -0.05015 0.08686
|
|
178 6PX 0.22947 0.33660 -0.30325 -0.02359 -0.32466
|
|
179 6PY -0.13249 -0.19434 -0.52524 -0.35190 -0.02359
|
|
180 6PZ 0.42225 0.20898 0.00000 0.19099 -0.33080
|
|
181 7PX 0.63676 0.92457 -0.03661 -0.33291 -0.13615
|
|
182 7PY -0.36763 -0.53380 -0.06341 -0.52056 -0.33291
|
|
183 7PZ 0.32674 0.33997 0.00000 0.30828 -0.53395
|
|
184 8D 0 0.33795 0.07966 0.00000 0.05278 -0.09141
|
|
185 8D+1 0.00207 0.02950 -0.23520 0.24929 0.03098
|
|
186 8D-1 -0.00119 -0.01703 -0.40738 0.31884 0.24929
|
|
187 8D+2 0.14463 0.18304 0.06176 -0.27350 -0.25018
|
|
188 8D-2 -0.25051 -0.31703 0.03565 -0.25018 0.01539
|
|
189 9D 0 -0.36354 -0.06507 0.00000 -0.01033 0.01790
|
|
190 9D+1 -0.08246 -0.03554 0.22927 -0.28449 0.23189
|
|
191 9D-1 0.04761 0.02052 0.39711 -0.09661 -0.28449
|
|
192 9D+2 -0.16741 -0.15919 0.11407 0.44273 0.33281
|
|
193 9D-2 0.28997 0.27573 0.06586 0.33281 0.05844
|
|
194 10F 0 0.13490 0.12658 0.00000 -0.07073 0.12250
|
|
195 10F+1 0.03964 -0.01330 -0.04191 -0.05263 0.02487
|
|
196 10F-1 -0.02289 0.00768 -0.07259 -0.03591 -0.05263
|
|
197 10F+2 -0.01887 -0.06967 -0.07041 0.00605 -0.02647
|
|
198 10F-2 0.03268 0.12068 -0.04065 -0.02647 0.03661
|
|
199 10F+3 0.00000 0.00000 0.01510 -0.05334 -0.03080
|
|
200 10F-3 -0.04551 0.08944 0.00000 0.05885 -0.10193
|
|
201 6 H 1S 0.18606 -0.31181 0.00000 -0.19877 0.00000
|
|
202 2S -0.93736 1.28292 0.00000 0.85539 0.00000
|
|
203 3S -1.82218 2.27628 0.00000 -0.26696 0.00000
|
|
204 4S -0.22415 0.24693 0.00000 0.05119 0.00000
|
|
205 5PX 0.00000 0.00000 -0.31393 0.00000 -0.14413
|
|
206 5PY -0.11058 0.08871 0.00000 0.08305 0.00000
|
|
207 5PZ 0.12378 0.04323 0.00000 -0.10029 0.00000
|
|
208 6PX 0.00000 0.00000 0.60649 0.00000 0.36552
|
|
209 6PY -0.26497 0.38867 0.00000 0.31104 0.00000
|
|
210 6PZ -0.42225 0.20898 0.00000 0.38198 0.00000
|
|
211 7PX 0.00000 0.00000 0.07322 0.00000 0.71276
|
|
212 7PY -0.73527 1.06761 0.00000 -0.05606 0.00000
|
|
213 7PZ -0.32674 0.33997 0.00000 0.61656 0.00000
|
|
214 8D 0 0.33795 -0.07966 0.00000 -0.10556 0.00000
|
|
215 8D+1 0.00000 0.00000 -0.47040 0.00000 0.46276
|
|
216 8D-1 0.00239 -0.03407 0.00000 -0.11295 0.00000
|
|
217 8D+2 -0.28927 0.36607 0.00000 0.15984 0.00000
|
|
218 8D-2 0.00000 0.00000 0.07131 0.00000 -0.41794
|
|
219 9D 0 -0.36354 0.06507 0.00000 0.02066 0.00000
|
|
220 9D+1 0.00000 0.00000 0.45854 0.00000 -0.26086
|
|
221 9D-1 -0.09522 0.04104 0.00000 0.39614 0.00000
|
|
222 9D+2 0.33483 -0.31838 0.00000 -0.13371 0.00000
|
|
223 9D-2 0.00000 0.00000 0.13171 0.00000 0.63487
|
|
224 10F 0 -0.13490 0.12658 0.00000 -0.14145 0.00000
|
|
225 10F+1 0.00000 0.00000 0.08382 0.00000 0.06630
|
|
226 10F-1 -0.04578 -0.01536 0.00000 -0.05526 0.00000
|
|
227 10F+2 -0.03774 0.13935 0.00000 -0.05189 0.00000
|
|
228 10F-2 0.00000 0.00000 0.08130 0.00000 0.00923
|
|
229 10F+3 0.00000 0.00000 0.01510 0.00000 -0.06159
|
|
230 10F-3 0.04551 0.08944 0.00000 0.11770 0.00000
|
|
231 7 H 1S 0.18606 -0.31181 0.00000 0.09938 -0.17214
|
|
232 2S -0.93736 1.28292 0.00000 -0.42770 0.74079
|
|
233 3S -1.82218 2.27628 0.00000 0.13348 -0.23120
|
|
234 4S -0.22415 0.24693 0.00000 -0.02560 0.04433
|
|
235 5PX -0.09577 0.07682 0.15697 -0.09837 0.02626
|
|
236 5PY 0.05529 -0.04435 0.27187 -0.08733 -0.09837
|
|
237 5PZ 0.12378 0.04323 0.00000 0.05015 -0.08686
|
|
238 6PX -0.22947 0.33660 -0.30325 0.02359 0.32466
|
|
239 6PY 0.13249 -0.19434 -0.52524 0.35190 0.02359
|
|
240 6PZ -0.42225 0.20898 0.00000 -0.19099 0.33080
|
|
241 7PX -0.63676 0.92457 -0.03661 0.33291 0.13615
|
|
242 7PY 0.36763 -0.53380 -0.06341 0.52056 0.33291
|
|
243 7PZ -0.32674 0.33997 0.00000 -0.30828 0.53395
|
|
244 8D 0 0.33795 -0.07966 0.00000 0.05278 -0.09141
|
|
245 8D+1 0.00207 -0.02950 0.23520 0.24929 0.03098
|
|
246 8D-1 -0.00119 0.01703 0.40738 0.31884 0.24929
|
|
247 8D+2 0.14463 -0.18304 -0.06176 -0.27350 -0.25018
|
|
248 8D-2 -0.25051 0.31703 -0.03565 -0.25018 0.01539
|
|
249 9D 0 -0.36354 0.06507 0.00000 -0.01033 0.01790
|
|
250 9D+1 -0.08246 0.03554 -0.22927 -0.28449 0.23189
|
|
251 9D-1 0.04761 -0.02052 -0.39711 -0.09661 -0.28449
|
|
252 9D+2 -0.16741 0.15919 -0.11407 0.44273 0.33281
|
|
253 9D-2 0.28997 -0.27573 -0.06586 0.33281 0.05844
|
|
254 10F 0 -0.13490 0.12658 0.00000 0.07073 -0.12250
|
|
255 10F+1 -0.03964 -0.01330 -0.04191 0.05263 -0.02487
|
|
256 10F-1 0.02289 0.00768 -0.07259 0.03591 0.05263
|
|
257 10F+2 0.01887 -0.06967 -0.07041 -0.00605 0.02647
|
|
258 10F-2 -0.03268 0.12068 -0.04065 0.02647 -0.03661
|
|
259 10F+3 0.00000 0.00000 0.01510 0.05334 0.03080
|
|
260 10F-3 0.04551 0.08944 0.00000 -0.05885 0.10193
|
|
261 8 H 1S 0.18606 -0.31181 0.00000 0.09938 0.17214
|
|
262 2S -0.93736 1.28292 0.00000 -0.42770 -0.74079
|
|
263 3S -1.82218 2.27628 0.00000 0.13348 0.23120
|
|
264 4S -0.22415 0.24693 0.00000 -0.02560 -0.04433
|
|
265 5PX 0.09577 -0.07682 0.15697 0.09837 0.02626
|
|
266 5PY 0.05529 -0.04435 -0.27187 -0.08733 0.09837
|
|
267 5PZ 0.12378 0.04323 0.00000 0.05015 0.08686
|
|
268 6PX 0.22947 -0.33660 -0.30325 -0.02359 0.32466
|
|
269 6PY 0.13249 -0.19434 0.52524 0.35190 -0.02359
|
|
270 6PZ -0.42225 0.20898 0.00000 -0.19099 -0.33080
|
|
271 7PX 0.63676 -0.92457 -0.03661 -0.33291 0.13615
|
|
272 7PY 0.36763 -0.53380 0.06341 0.52056 -0.33291
|
|
273 7PZ -0.32674 0.33997 0.00000 -0.30828 -0.53395
|
|
274 8D 0 0.33795 -0.07966 0.00000 0.05278 0.09141
|
|
275 8D+1 -0.00207 0.02950 0.23520 -0.24929 0.03098
|
|
276 8D-1 -0.00119 0.01703 -0.40738 0.31884 -0.24929
|
|
277 8D+2 0.14463 -0.18304 0.06176 -0.27350 0.25018
|
|
278 8D-2 0.25051 -0.31703 -0.03565 0.25018 0.01539
|
|
279 9D 0 -0.36354 0.06507 0.00000 -0.01033 -0.01790
|
|
280 9D+1 0.08246 -0.03554 -0.22927 0.28449 0.23189
|
|
281 9D-1 0.04761 -0.02052 0.39711 -0.09661 0.28449
|
|
282 9D+2 -0.16741 0.15919 0.11407 0.44273 -0.33281
|
|
283 9D-2 -0.28997 0.27573 -0.06586 -0.33281 0.05844
|
|
284 10F 0 -0.13490 0.12658 0.00000 0.07073 0.12250
|
|
285 10F+1 0.03964 0.01330 -0.04191 -0.05263 -0.02487
|
|
286 10F-1 0.02289 0.00768 0.07259 0.03591 -0.05263
|
|
287 10F+2 0.01887 -0.06967 0.07041 -0.00605 -0.02647
|
|
288 10F-2 0.03268 -0.12068 -0.04065 -0.02647 -0.03661
|
|
289 10F+3 0.00000 0.00000 0.01510 -0.05334 0.03080
|
|
290 10F-3 0.04551 0.08944 0.00000 -0.05885 -0.10193
|
|
241 242 243 244 245
|
|
(A2U)--V (A2G)--V (EG)--V (EG)--V (EU)--V
|
|
Eigenvalues -- 8.83084 8.83213 8.86713 8.86713 8.99881
|
|
1 1 C 1S 0.03923 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.11869 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -2.08309 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 5.72234 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.96324 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.04474 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.04474 0.08501
|
|
8 6PZ 0.18269 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.32620 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.32620 -0.56206
|
|
11 7PZ -0.87221 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 2.72126 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 2.72126 0.76263
|
|
14 8PZ 0.87254 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.43527 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.43527 -0.10372
|
|
17 9PZ 0.19338 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.20208 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.04140 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.04140 0.05233
|
|
21 10D+2 0.00000 0.00000 0.00000 0.27141 0.04972
|
|
22 10D-2 0.00000 0.00000 0.27141 0.00000 0.00000
|
|
23 11D 0 -0.69214 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.16462 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.16462 -0.40952
|
|
26 11D+2 0.00000 0.00000 0.00000 -1.33649 0.42060
|
|
27 11D-2 0.00000 0.00000 -1.33649 0.00000 0.00000
|
|
28 12D 0 -0.75330 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.43879 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.43879 0.87036
|
|
31 12D+2 0.00000 0.00000 0.00000 -1.57699 0.14156
|
|
32 12D-2 0.00000 0.00000 -1.57699 0.00000 0.00000
|
|
33 13F 0 0.06867 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00206 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00206 0.37866
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00076 -0.24394
|
|
37 13F-2 0.00000 0.00000 0.00076 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.55456 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00348 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.95398 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.62334 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.62334 -0.45693
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.50232 1.03663
|
|
44 14F-2 0.00000 0.00000 -0.50232 0.00000 0.00000
|
|
45 14F+3 0.00000 1.27241 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.25754 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.11467 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.07703 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.07703 0.21638
|
|
50 15G+2 0.00000 0.00000 0.00000 0.02134 -0.01686
|
|
51 15G-2 0.00000 0.00000 0.02134 0.00000 0.00000
|
|
52 15G+3 0.00000 0.04050 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.04525 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.04629 0.04119
|
|
55 15G-4 0.00000 0.00000 -0.04629 0.00000 0.00000
|
|
56 2 C 1S -0.03923 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.11869 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 2.08309 0.00000 0.00000 0.00000 0.00000
|
|
59 4S -5.72234 0.00000 0.00000 0.00000 0.00000
|
|
60 5S -0.96324 0.00000 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 -0.04474 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 -0.04474 0.08501
|
|
63 6PZ 0.18269 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.32620 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.32620 -0.56206
|
|
66 7PZ -0.87221 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 -2.72126 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 -2.72126 0.76263
|
|
69 8PZ 0.87254 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 -0.43527 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 -0.43527 -0.10372
|
|
72 9PZ 0.19338 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 -0.20208 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 0.04140 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.04140 -0.05233
|
|
76 10D+2 0.00000 0.00000 0.00000 0.27141 -0.04972
|
|
77 10D-2 0.00000 0.00000 0.27141 0.00000 0.00000
|
|
78 11D 0 0.69214 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 -0.16462 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 -0.16462 0.40952
|
|
81 11D+2 0.00000 0.00000 0.00000 -1.33649 -0.42060
|
|
82 11D-2 0.00000 0.00000 -1.33649 0.00000 0.00000
|
|
83 12D 0 0.75330 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 -0.43879 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 -0.43879 -0.87036
|
|
86 12D+2 0.00000 0.00000 0.00000 -1.57699 -0.14156
|
|
87 12D-2 0.00000 0.00000 -1.57699 0.00000 0.00000
|
|
88 13F 0 0.06867 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00206 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00206 0.37866
|
|
91 13F+2 0.00000 0.00000 0.00000 -0.00076 -0.24394
|
|
92 13F-2 0.00000 0.00000 -0.00076 0.00000 0.00000
|
|
93 13F+3 0.00000 0.55456 0.00000 0.00000 0.00000
|
|
94 13F-3 -0.00348 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.95398 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 -0.62334 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 -0.62334 -0.45693
|
|
98 14F+2 0.00000 0.00000 0.00000 0.50232 1.03663
|
|
99 14F-2 0.00000 0.00000 0.50232 0.00000 0.00000
|
|
100 14F+3 0.00000 -1.27241 0.00000 0.00000 0.00000
|
|
101 14F-3 -0.25754 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 -0.11467 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.07703 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 -0.07703 -0.21638
|
|
105 15G+2 0.00000 0.00000 0.00000 0.02134 0.01686
|
|
106 15G-2 0.00000 0.00000 0.02134 0.00000 0.00000
|
|
107 15G+3 0.00000 0.04050 0.00000 0.00000 0.00000
|
|
108 15G-3 0.04525 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.04629 -0.04119
|
|
110 15G-4 0.00000 0.00000 -0.04629 0.00000 0.00000
|
|
111 3 H 1S 0.18947 0.00000 0.00000 0.26734 0.07207
|
|
112 2S -0.84768 0.00000 0.00000 -0.92100 0.21588
|
|
113 3S -1.44968 0.00000 0.00000 -2.52587 0.07898
|
|
114 4S -0.13831 0.00000 0.00000 -0.13726 0.13025
|
|
115 5PX 0.00000 -0.30051 -0.29933 0.00000 0.00000
|
|
116 5PY 0.05144 0.00000 0.00000 -0.18049 0.09987
|
|
117 5PZ -0.05119 0.00000 0.00000 0.07235 -0.27541
|
|
118 6PX 0.00000 0.69157 0.53123 0.00000 0.00000
|
|
119 6PY 0.19413 0.00000 0.00000 0.65349 -0.50760
|
|
120 6PZ 0.19789 0.00000 0.00000 -0.03394 0.50141
|
|
121 7PX 0.00000 -0.03778 0.82722 0.00000 0.00000
|
|
122 7PY 0.42206 0.00000 0.00000 0.60931 -0.03785
|
|
123 7PZ 0.44997 0.00000 0.00000 0.70964 -0.61484
|
|
124 8D 0 -0.21528 0.00000 0.00000 0.27656 -0.50208
|
|
125 8D+1 0.00000 0.34408 0.46977 0.00000 0.00000
|
|
126 8D-1 0.32226 0.00000 0.00000 0.01319 0.01262
|
|
127 8D+2 0.18121 0.00000 0.00000 -0.28049 0.20223
|
|
128 8D-2 0.00000 -0.20372 0.24820 0.00000 0.00000
|
|
129 9D 0 0.15550 0.00000 0.00000 -0.29770 0.27901
|
|
130 9D+1 0.00000 -0.39404 -0.57571 0.00000 0.00000
|
|
131 9D-1 -0.41415 0.00000 0.00000 -0.02910 0.17013
|
|
132 9D+2 -0.39087 0.00000 0.00000 0.35856 -0.34808
|
|
133 9D-2 0.00000 0.12474 -0.61237 0.00000 0.00000
|
|
134 10F 0 -0.06503 0.00000 0.00000 0.13176 0.10761
|
|
135 10F+1 0.00000 0.13195 -0.00733 0.00000 0.00000
|
|
136 10F-1 0.05997 0.00000 0.00000 0.08135 -0.09198
|
|
137 10F+2 -0.03970 0.00000 0.00000 0.00771 0.16535
|
|
138 10F-2 0.00000 -0.01267 0.25272 0.00000 0.00000
|
|
139 10F+3 0.00000 0.24292 -0.12727 0.00000 0.00000
|
|
140 10F-3 0.34958 0.00000 0.00000 -0.06823 0.03015
|
|
141 4 H 1S 0.18947 0.00000 -0.23152 -0.13367 -0.03604
|
|
142 2S -0.84768 0.00000 0.79761 0.46050 -0.10794
|
|
143 3S -1.44968 0.00000 2.18747 1.26293 -0.03949
|
|
144 4S -0.13831 0.00000 0.11887 0.06863 -0.06512
|
|
145 5PX -0.04455 0.15025 -0.21020 0.05146 -0.05567
|
|
146 5PY -0.02572 -0.26025 0.05146 -0.26962 0.19630
|
|
147 5PZ -0.05119 0.00000 -0.06266 -0.03618 0.13771
|
|
148 6PX -0.16812 -0.34578 0.62293 0.05294 -0.00735
|
|
149 6PY -0.09706 0.59892 0.05294 0.56180 -0.49487
|
|
150 6PZ 0.19789 0.00000 0.02939 0.01697 -0.25070
|
|
151 7PX -0.36551 0.01889 0.66379 -0.09436 0.14391
|
|
152 7PY -0.21103 -0.03272 -0.09436 0.77274 -0.28712
|
|
153 7PZ 0.44997 0.00000 -0.61457 -0.35482 0.30742
|
|
154 8D 0 -0.21528 0.00000 -0.23951 -0.13828 0.25104
|
|
155 8D+1 -0.27908 -0.17204 0.12734 -0.19771 -0.08780
|
|
156 8D-1 -0.16113 0.29798 -0.19771 0.35563 0.16469
|
|
157 8D+2 -0.09061 -0.17643 -0.22893 0.11603 -0.16957
|
|
158 8D-2 -0.15694 0.10186 -0.14832 -0.22893 0.21466
|
|
159 9D 0 0.15550 0.00000 0.25782 0.14885 -0.13951
|
|
160 9D+1 0.35866 0.19702 -0.16576 0.23669 0.16969
|
|
161 9D-1 0.20707 -0.34125 0.23669 -0.43906 -0.12379
|
|
162 9D+2 0.19544 0.10803 0.42043 -0.36964 0.25517
|
|
163 9D-2 0.33851 -0.06237 0.11583 0.42043 -0.34829
|
|
164 10F 0 -0.06503 0.00000 -0.11411 -0.06588 -0.05380
|
|
165 10F+1 -0.05194 -0.06597 0.05918 0.03840 -0.08164
|
|
166 10F-1 -0.02999 0.11427 0.03840 0.01484 0.04943
|
|
167 10F+2 0.01985 -0.01097 -0.10609 0.19147 0.08021
|
|
168 10F-2 0.03438 0.00634 0.06896 -0.10609 0.04916
|
|
169 10F+3 0.00000 0.24292 0.06364 -0.11022 -0.02636
|
|
170 10F-3 0.34958 0.00000 0.05909 0.03411 -0.01507
|
|
171 5 H 1S 0.18947 0.00000 0.23152 -0.13367 -0.03604
|
|
172 2S -0.84768 0.00000 -0.79761 0.46050 -0.10794
|
|
173 3S -1.44968 0.00000 -2.18747 1.26293 -0.03949
|
|
174 4S -0.13831 0.00000 -0.11887 0.06863 -0.06512
|
|
175 5PX 0.04455 0.15025 -0.21020 -0.05146 0.05567
|
|
176 5PY -0.02572 0.26025 -0.05146 -0.26962 0.19630
|
|
177 5PZ -0.05119 0.00000 0.06266 -0.03618 0.13771
|
|
178 6PX 0.16812 -0.34578 0.62293 -0.05294 0.00735
|
|
179 6PY -0.09706 -0.59892 -0.05294 0.56180 -0.49487
|
|
180 6PZ 0.19789 0.00000 -0.02939 0.01697 -0.25070
|
|
181 7PX 0.36551 0.01889 0.66379 0.09436 -0.14391
|
|
182 7PY -0.21103 0.03272 0.09436 0.77274 -0.28712
|
|
183 7PZ 0.44997 0.00000 0.61457 -0.35482 0.30742
|
|
184 8D 0 -0.21528 0.00000 0.23951 -0.13828 0.25104
|
|
185 8D+1 0.27908 -0.17204 0.12734 0.19771 0.08780
|
|
186 8D-1 -0.16113 -0.29798 0.19771 0.35563 0.16469
|
|
187 8D+2 -0.09061 0.17643 0.22893 0.11603 -0.16957
|
|
188 8D-2 0.15694 0.10186 -0.14832 0.22893 -0.21466
|
|
189 9D 0 0.15550 0.00000 -0.25782 0.14885 -0.13951
|
|
190 9D+1 -0.35866 0.19702 -0.16576 -0.23669 -0.16969
|
|
191 9D-1 0.20707 0.34125 -0.23669 -0.43906 -0.12379
|
|
192 9D+2 0.19544 -0.10803 -0.42043 -0.36964 0.25517
|
|
193 9D-2 -0.33851 -0.06237 0.11583 -0.42043 0.34829
|
|
194 10F 0 -0.06503 0.00000 0.11411 -0.06588 -0.05380
|
|
195 10F+1 0.05194 -0.06597 0.05918 -0.03840 0.08164
|
|
196 10F-1 -0.02999 -0.11427 -0.03840 0.01484 0.04943
|
|
197 10F+2 0.01985 0.01097 0.10609 0.19147 0.08021
|
|
198 10F-2 -0.03438 0.00634 0.06896 0.10609 -0.04916
|
|
199 10F+3 0.00000 0.24292 0.06364 0.11022 0.02636
|
|
200 10F-3 0.34958 0.00000 -0.05909 0.03411 -0.01507
|
|
201 6 H 1S -0.18947 0.00000 0.00000 0.26734 -0.07207
|
|
202 2S 0.84768 0.00000 0.00000 -0.92100 -0.21588
|
|
203 3S 1.44968 0.00000 0.00000 -2.52587 -0.07898
|
|
204 4S 0.13831 0.00000 0.00000 -0.13726 -0.13025
|
|
205 5PX 0.00000 0.30051 0.29933 0.00000 0.00000
|
|
206 5PY 0.05144 0.00000 0.00000 0.18049 0.09987
|
|
207 5PZ -0.05119 0.00000 0.00000 -0.07235 -0.27541
|
|
208 6PX 0.00000 -0.69157 -0.53123 0.00000 0.00000
|
|
209 6PY 0.19413 0.00000 0.00000 -0.65349 -0.50760
|
|
210 6PZ 0.19789 0.00000 0.00000 0.03394 0.50141
|
|
211 7PX 0.00000 0.03778 -0.82722 0.00000 0.00000
|
|
212 7PY 0.42206 0.00000 0.00000 -0.60931 -0.03785
|
|
213 7PZ 0.44997 0.00000 0.00000 -0.70964 -0.61484
|
|
214 8D 0 0.21528 0.00000 0.00000 0.27656 0.50208
|
|
215 8D+1 0.00000 0.34408 0.46977 0.00000 0.00000
|
|
216 8D-1 -0.32226 0.00000 0.00000 0.01319 -0.01262
|
|
217 8D+2 -0.18121 0.00000 0.00000 -0.28049 -0.20223
|
|
218 8D-2 0.00000 -0.20372 0.24820 0.00000 0.00000
|
|
219 9D 0 -0.15550 0.00000 0.00000 -0.29770 -0.27901
|
|
220 9D+1 0.00000 -0.39404 -0.57571 0.00000 0.00000
|
|
221 9D-1 0.41415 0.00000 0.00000 -0.02910 -0.17013
|
|
222 9D+2 0.39087 0.00000 0.00000 0.35856 0.34808
|
|
223 9D-2 0.00000 0.12474 -0.61237 0.00000 0.00000
|
|
224 10F 0 -0.06503 0.00000 0.00000 -0.13176 0.10761
|
|
225 10F+1 0.00000 -0.13195 0.00733 0.00000 0.00000
|
|
226 10F-1 0.05997 0.00000 0.00000 -0.08135 -0.09198
|
|
227 10F+2 -0.03970 0.00000 0.00000 -0.00771 0.16535
|
|
228 10F-2 0.00000 0.01267 -0.25272 0.00000 0.00000
|
|
229 10F+3 0.00000 -0.24292 0.12727 0.00000 0.00000
|
|
230 10F-3 0.34958 0.00000 0.00000 0.06823 0.03015
|
|
231 7 H 1S -0.18947 0.00000 0.23152 -0.13367 0.03604
|
|
232 2S 0.84768 0.00000 -0.79761 0.46050 0.10794
|
|
233 3S 1.44968 0.00000 -2.18747 1.26293 0.03949
|
|
234 4S 0.13831 0.00000 -0.11887 0.06863 0.06512
|
|
235 5PX 0.04455 -0.15025 0.21020 0.05146 0.05567
|
|
236 5PY -0.02572 -0.26025 0.05146 0.26962 0.19630
|
|
237 5PZ -0.05119 0.00000 -0.06266 0.03618 0.13771
|
|
238 6PX 0.16812 0.34578 -0.62293 0.05294 0.00735
|
|
239 6PY -0.09706 0.59892 0.05294 -0.56180 -0.49487
|
|
240 6PZ 0.19789 0.00000 0.02939 -0.01697 -0.25070
|
|
241 7PX 0.36551 -0.01889 -0.66379 -0.09436 -0.14391
|
|
242 7PY -0.21103 -0.03272 -0.09436 -0.77274 -0.28712
|
|
243 7PZ 0.44997 0.00000 -0.61457 0.35482 0.30742
|
|
244 8D 0 0.21528 0.00000 0.23951 -0.13828 -0.25104
|
|
245 8D+1 -0.27908 -0.17204 0.12734 0.19771 -0.08780
|
|
246 8D-1 0.16113 -0.29798 0.19771 0.35563 -0.16469
|
|
247 8D+2 0.09061 0.17643 0.22893 0.11603 0.16957
|
|
248 8D-2 -0.15694 0.10186 -0.14832 0.22893 0.21466
|
|
249 9D 0 -0.15550 0.00000 -0.25782 0.14885 0.13951
|
|
250 9D+1 0.35866 0.19702 -0.16576 -0.23669 0.16969
|
|
251 9D-1 -0.20707 0.34125 -0.23669 -0.43906 0.12379
|
|
252 9D+2 -0.19544 -0.10803 -0.42043 -0.36964 -0.25517
|
|
253 9D-2 0.33851 -0.06237 0.11583 -0.42043 -0.34829
|
|
254 10F 0 -0.06503 0.00000 -0.11411 0.06588 -0.05380
|
|
255 10F+1 0.05194 0.06597 -0.05918 0.03840 0.08164
|
|
256 10F-1 -0.02999 0.11427 0.03840 -0.01484 0.04943
|
|
257 10F+2 0.01985 -0.01097 -0.10609 -0.19147 0.08021
|
|
258 10F-2 -0.03438 -0.00634 -0.06896 -0.10609 -0.04916
|
|
259 10F+3 0.00000 -0.24292 -0.06364 -0.11022 0.02636
|
|
260 10F-3 0.34958 0.00000 0.05909 -0.03411 -0.01507
|
|
261 8 H 1S -0.18947 0.00000 -0.23152 -0.13367 0.03604
|
|
262 2S 0.84768 0.00000 0.79761 0.46050 0.10794
|
|
263 3S 1.44968 0.00000 2.18747 1.26293 0.03949
|
|
264 4S 0.13831 0.00000 0.11887 0.06863 0.06512
|
|
265 5PX -0.04455 -0.15025 0.21020 -0.05146 -0.05567
|
|
266 5PY -0.02572 0.26025 -0.05146 0.26962 0.19630
|
|
267 5PZ -0.05119 0.00000 0.06266 0.03618 0.13771
|
|
268 6PX -0.16812 0.34578 -0.62293 -0.05294 -0.00735
|
|
269 6PY -0.09706 -0.59892 -0.05294 -0.56180 -0.49487
|
|
270 6PZ 0.19789 0.00000 -0.02939 -0.01697 -0.25070
|
|
271 7PX -0.36551 -0.01889 -0.66379 0.09436 0.14391
|
|
272 7PY -0.21103 0.03272 0.09436 -0.77274 -0.28712
|
|
273 7PZ 0.44997 0.00000 0.61457 0.35482 0.30742
|
|
274 8D 0 0.21528 0.00000 -0.23951 -0.13828 -0.25104
|
|
275 8D+1 0.27908 -0.17204 0.12734 -0.19771 0.08780
|
|
276 8D-1 0.16113 0.29798 -0.19771 0.35563 -0.16469
|
|
277 8D+2 0.09061 -0.17643 -0.22893 0.11603 0.16957
|
|
278 8D-2 0.15694 0.10186 -0.14832 -0.22893 -0.21466
|
|
279 9D 0 -0.15550 0.00000 0.25782 0.14885 0.13951
|
|
280 9D+1 -0.35866 0.19702 -0.16576 0.23669 -0.16969
|
|
281 9D-1 -0.20707 -0.34125 0.23669 -0.43906 0.12379
|
|
282 9D+2 -0.19544 0.10803 0.42043 -0.36964 -0.25517
|
|
283 9D-2 -0.33851 -0.06237 0.11583 0.42043 0.34829
|
|
284 10F 0 -0.06503 0.00000 0.11411 0.06588 -0.05380
|
|
285 10F+1 -0.05194 0.06597 -0.05918 -0.03840 -0.08164
|
|
286 10F-1 -0.02999 -0.11427 -0.03840 -0.01484 0.04943
|
|
287 10F+2 0.01985 0.01097 0.10609 -0.19147 0.08021
|
|
288 10F-2 0.03438 -0.00634 -0.06896 0.10609 0.04916
|
|
289 10F+3 0.00000 -0.24292 -0.06364 0.11022 -0.02636
|
|
290 10F-3 0.34958 0.00000 -0.05909 -0.03411 -0.01507
|
|
246 247 248 249 250
|
|
(EU)--V (A1G)--V (EU)--V (EU)--V (EG)--V
|
|
Eigenvalues -- 8.99881 9.00769 9.05060 9.05060 9.08743
|
|
1 1 C 1S 0.00000 -0.02502 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.06127 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -1.36233 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 5.51388 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.93173 0.00000 0.00000 0.00000
|
|
6 6PX 0.08501 0.00000 0.00000 -0.29258 0.14280
|
|
7 6PY 0.00000 0.00000 -0.29258 0.00000 0.00000
|
|
8 6PZ 0.00000 0.25483 0.00000 0.00000 0.00000
|
|
9 7PX -0.56206 0.00000 0.00000 0.52431 -0.67940
|
|
10 7PY 0.00000 0.00000 0.52431 0.00000 0.00000
|
|
11 7PZ 0.00000 -1.15604 0.00000 0.00000 0.00000
|
|
12 8PX 0.76263 0.00000 0.00000 4.90541 -0.86042
|
|
13 8PY 0.00000 0.00000 4.90541 0.00000 0.00000
|
|
14 8PZ 0.00000 1.02680 0.00000 0.00000 0.00000
|
|
15 9PX -0.10372 0.00000 0.00000 0.65663 -0.25268
|
|
16 9PY 0.00000 0.00000 0.65663 0.00000 0.00000
|
|
17 9PZ 0.00000 0.33894 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.53982 0.00000 0.00000 0.00000
|
|
19 10D+1 0.05233 0.00000 0.00000 -0.44308 0.40631
|
|
20 10D-1 0.00000 0.00000 -0.44308 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.54879 0.00000 0.00000
|
|
22 10D-2 0.04972 0.00000 0.00000 0.54879 -0.20313
|
|
23 11D 0 0.00000 -1.23071 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.40952 0.00000 0.00000 1.32253 -0.97970
|
|
25 11D-1 0.00000 0.00000 1.32253 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -1.68234 0.00000 0.00000
|
|
27 11D-2 0.42060 0.00000 0.00000 -1.68234 0.69520
|
|
28 12D 0 0.00000 -1.39092 0.00000 0.00000 0.00000
|
|
29 12D+1 0.87036 0.00000 0.00000 1.23533 -0.16086
|
|
30 12D-1 0.00000 0.00000 1.23533 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -1.48686 0.00000 0.00000
|
|
32 12D-2 0.14156 0.00000 0.00000 -1.48686 0.55305
|
|
33 13F 0 0.00000 -0.17967 0.00000 0.00000 0.00000
|
|
34 13F+1 0.37866 0.00000 0.00000 -0.00637 0.12029
|
|
35 13F-1 0.00000 0.00000 -0.00637 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.14657 0.00000 0.00000
|
|
37 13F-2 -0.24394 0.00000 0.00000 0.14657 0.00504
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.02158 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.00601 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.45693 0.00000 0.00000 0.15101 1.36324
|
|
42 14F-1 0.00000 0.00000 0.15101 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -1.22189 0.00000 0.00000
|
|
44 14F-2 1.03663 0.00000 0.00000 -1.22189 0.21465
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.48558 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.19032 0.00000 0.00000 0.00000
|
|
48 15G+1 0.21638 0.00000 0.00000 -0.06498 -0.53202
|
|
49 15G-1 0.00000 0.00000 -0.06498 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.01563 0.00000 0.00000
|
|
51 15G-2 -0.01686 0.00000 0.00000 -0.01563 0.18034
|
|
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 0.10697 0.00000 0.00000
|
|
55 15G-4 -0.04119 0.00000 0.00000 -0.10697 0.38095
|
|
56 2 C 1S 0.00000 -0.02502 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 -0.06127 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 -1.36233 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 5.51388 0.00000 0.00000 0.00000
|
|
60 5S 0.00000 0.93173 0.00000 0.00000 0.00000
|
|
61 6PX 0.08501 0.00000 0.00000 -0.29258 -0.14280
|
|
62 6PY 0.00000 0.00000 -0.29258 0.00000 0.00000
|
|
63 6PZ 0.00000 -0.25483 0.00000 0.00000 0.00000
|
|
64 7PX -0.56206 0.00000 0.00000 0.52431 0.67940
|
|
65 7PY 0.00000 0.00000 0.52431 0.00000 0.00000
|
|
66 7PZ 0.00000 1.15604 0.00000 0.00000 0.00000
|
|
67 8PX 0.76263 0.00000 0.00000 4.90541 0.86042
|
|
68 8PY 0.00000 0.00000 4.90541 0.00000 0.00000
|
|
69 8PZ 0.00000 -1.02680 0.00000 0.00000 0.00000
|
|
70 9PX -0.10372 0.00000 0.00000 0.65663 0.25268
|
|
71 9PY 0.00000 0.00000 0.65663 0.00000 0.00000
|
|
72 9PZ 0.00000 -0.33894 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00000 0.53982 0.00000 0.00000 0.00000
|
|
74 10D+1 -0.05233 0.00000 0.00000 0.44308 0.40631
|
|
75 10D-1 0.00000 0.00000 0.44308 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 -0.54879 0.00000 0.00000
|
|
77 10D-2 -0.04972 0.00000 0.00000 -0.54879 -0.20313
|
|
78 11D 0 0.00000 -1.23071 0.00000 0.00000 0.00000
|
|
79 11D+1 0.40952 0.00000 0.00000 -1.32253 -0.97970
|
|
80 11D-1 0.00000 0.00000 -1.32253 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 1.68234 0.00000 0.00000
|
|
82 11D-2 -0.42060 0.00000 0.00000 1.68234 0.69520
|
|
83 12D 0 0.00000 -1.39092 0.00000 0.00000 0.00000
|
|
84 12D+1 -0.87036 0.00000 0.00000 -1.23533 -0.16086
|
|
85 12D-1 0.00000 0.00000 -1.23533 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 1.48686 0.00000 0.00000
|
|
87 12D-2 -0.14156 0.00000 0.00000 1.48686 0.55305
|
|
88 13F 0 0.00000 0.17967 0.00000 0.00000 0.00000
|
|
89 13F+1 0.37866 0.00000 0.00000 -0.00637 -0.12029
|
|
90 13F-1 0.00000 0.00000 -0.00637 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.14657 0.00000 0.00000
|
|
92 13F-2 -0.24394 0.00000 0.00000 0.14657 -0.00504
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.02158 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00601 0.00000 0.00000 0.00000
|
|
96 14F+1 -0.45693 0.00000 0.00000 0.15101 -1.36324
|
|
97 14F-1 0.00000 0.00000 0.15101 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 -1.22189 0.00000 0.00000
|
|
99 14F-2 1.03663 0.00000 0.00000 -1.22189 -0.21465
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.48558 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00000 -0.19032 0.00000 0.00000 0.00000
|
|
103 15G+1 -0.21638 0.00000 0.00000 0.06498 -0.53202
|
|
104 15G-1 0.00000 0.00000 0.06498 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.01563 0.00000 0.00000
|
|
106 15G-2 0.01686 0.00000 0.00000 0.01563 0.18034
|
|
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 -0.10697 0.00000 0.00000
|
|
110 15G-4 0.04119 0.00000 0.00000 0.10697 0.38095
|
|
111 3 H 1S 0.00000 0.20924 0.56897 0.00000 0.00000
|
|
112 2S 0.00000 -0.76778 -2.15522 0.00000 0.00000
|
|
113 3S 0.00000 -1.52477 -4.84554 0.00000 0.00000
|
|
114 4S 0.00000 -0.11089 -0.43295 0.00000 0.00000
|
|
115 5PX 0.22845 0.00000 0.00000 -0.16681 0.03407
|
|
116 5PY 0.00000 0.02861 -0.10952 0.00000 0.00000
|
|
117 5PZ 0.00000 -0.24497 0.11531 0.00000 0.00000
|
|
118 6PX -0.49062 0.00000 0.00000 0.38539 0.02879
|
|
119 6PY 0.00000 0.22820 1.19107 0.00000 0.00000
|
|
120 6PZ 0.00000 0.47491 0.05850 0.00000 0.00000
|
|
121 7PX -0.37020 0.00000 0.00000 0.18749 -0.15355
|
|
122 7PY 0.00000 0.30100 1.89282 0.00000 0.00000
|
|
123 7PZ 0.00000 0.54477 0.42940 0.00000 0.00000
|
|
124 8D 0 0.00000 0.00004 -0.13725 0.00000 0.00000
|
|
125 8D+1 0.21539 0.00000 0.00000 0.19732 -0.10534
|
|
126 8D-1 0.00000 0.31106 0.16001 0.00000 0.00000
|
|
127 8D+2 0.00000 0.22570 -0.34328 0.00000 0.00000
|
|
128 8D-2 -0.29351 0.00000 0.00000 0.06552 -0.12377
|
|
129 9D 0 0.00000 -0.11398 0.29311 0.00000 0.00000
|
|
130 9D+1 -0.22176 0.00000 0.00000 -0.18256 -0.22067
|
|
131 9D-1 0.00000 -0.46145 -0.17488 0.00000 0.00000
|
|
132 9D+2 0.00000 -0.33475 0.62626 0.00000 0.00000
|
|
133 9D-2 0.45626 0.00000 0.00000 -0.23312 0.11937
|
|
134 10F 0 0.00000 -0.01234 0.06791 0.00000 0.00000
|
|
135 10F+1 0.09656 0.00000 0.00000 -0.04226 0.13187
|
|
136 10F-1 0.00000 0.11007 0.08326 0.00000 0.00000
|
|
137 10F+2 0.00000 -0.06134 0.07590 0.00000 0.00000
|
|
138 10F-2 0.05182 0.00000 0.00000 0.04045 0.25020
|
|
139 10F+3 -0.03044 0.00000 0.00000 0.04630 0.03467
|
|
140 10F-3 0.00000 0.24410 -0.01543 0.00000 0.00000
|
|
141 4 H 1S -0.06242 0.20924 -0.28448 -0.49274 0.19122
|
|
142 2S -0.18696 -0.76778 1.07761 1.86647 -0.69342
|
|
143 3S -0.06840 -1.52477 2.42277 4.19636 -1.33879
|
|
144 4S -0.11280 -0.11089 0.21647 0.37494 -0.18749
|
|
145 5PX 0.13202 -0.02478 0.02481 -0.12384 -0.05412
|
|
146 5PY -0.05567 -0.01430 -0.15249 0.02481 -0.05092
|
|
147 5PZ 0.23852 -0.24497 -0.05766 -0.09987 -0.26400
|
|
148 6PX -0.50336 -0.19763 0.34887 0.98965 -0.19309
|
|
149 6PY -0.00735 -0.11410 0.58681 0.34887 -0.12810
|
|
150 6PZ -0.43423 0.47491 -0.02925 -0.05066 0.63347
|
|
151 7PX -0.12094 -0.26068 0.73843 1.46649 -0.47587
|
|
152 7PY 0.14391 -0.15050 0.61382 0.73843 -0.18609
|
|
153 7PZ 0.53247 0.54477 -0.21470 -0.37187 0.56766
|
|
154 8D 0 0.43482 0.00004 0.06862 0.11886 -0.11661
|
|
155 8D+1 0.06331 -0.26938 -0.01616 0.16934 -0.40485
|
|
156 8D-1 -0.08780 -0.15553 0.18799 -0.01616 -0.17292
|
|
157 8D+2 0.21466 -0.11285 -0.03668 -0.17702 -0.01375
|
|
158 8D-2 0.07829 -0.19546 -0.17702 -0.24108 -0.14759
|
|
159 9D 0 -0.24163 -0.11398 -0.14655 -0.25384 -0.07793
|
|
160 9D+1 0.07216 0.39962 0.00333 -0.17680 0.50706
|
|
161 9D-1 0.16969 0.23072 -0.18064 0.00333 0.42015
|
|
162 9D+2 -0.34829 0.16738 -0.01827 0.37212 -0.06971
|
|
163 9D-2 -0.14700 0.28990 0.37212 0.41142 -0.00137
|
|
164 10F 0 -0.09319 -0.01234 -0.03396 -0.05881 0.00878
|
|
165 10F+1 -0.04484 -0.09533 0.05435 0.05188 -0.11692
|
|
166 10F-1 -0.08164 -0.05504 -0.01088 0.05435 -0.14364
|
|
167 10F+2 0.04916 0.03067 0.04931 0.01535 -0.09238
|
|
168 10F-2 0.13697 0.05312 0.01535 0.06704 0.09019
|
|
169 10F+3 0.01522 0.00000 0.04009 -0.02315 -0.01734
|
|
170 10F-3 -0.02611 0.24410 0.00771 0.01336 -0.07256
|
|
171 5 H 1S 0.06242 0.20924 -0.28448 0.49274 -0.19122
|
|
172 2S 0.18696 -0.76778 1.07761 -1.86647 0.69342
|
|
173 3S 0.06840 -1.52477 2.42277 -4.19636 1.33879
|
|
174 4S 0.11280 -0.11089 0.21647 -0.37494 0.18749
|
|
175 5PX 0.13202 0.02478 -0.02481 -0.12384 -0.05412
|
|
176 5PY 0.05567 -0.01430 -0.15249 -0.02481 0.05092
|
|
177 5PZ -0.23852 -0.24497 -0.05766 0.09987 0.26400
|
|
178 6PX -0.50336 0.19763 -0.34887 0.98965 -0.19309
|
|
179 6PY 0.00735 -0.11410 0.58681 -0.34887 0.12810
|
|
180 6PZ 0.43423 0.47491 -0.02925 0.05066 -0.63347
|
|
181 7PX -0.12094 0.26068 -0.73843 1.46649 -0.47587
|
|
182 7PY -0.14391 -0.15050 0.61382 -0.73843 0.18609
|
|
183 7PZ -0.53247 0.54477 -0.21470 0.37187 -0.56766
|
|
184 8D 0 -0.43482 0.00004 0.06862 -0.11886 0.11661
|
|
185 8D+1 0.06331 0.26938 0.01616 0.16934 -0.40485
|
|
186 8D-1 0.08780 -0.15553 0.18799 0.01616 0.17292
|
|
187 8D+2 -0.21466 -0.11285 -0.03668 0.17702 0.01375
|
|
188 8D-2 0.07829 0.19546 0.17702 -0.24108 -0.14759
|
|
189 9D 0 0.24163 -0.11398 -0.14655 0.25384 0.07793
|
|
190 9D+1 0.07216 -0.39962 -0.00333 -0.17680 0.50706
|
|
191 9D-1 -0.16969 0.23072 -0.18064 -0.00333 -0.42015
|
|
192 9D+2 0.34829 0.16738 -0.01827 -0.37212 0.06971
|
|
193 9D-2 -0.14700 -0.28990 -0.37212 0.41142 -0.00137
|
|
194 10F 0 0.09319 -0.01234 -0.03396 0.05881 -0.00878
|
|
195 10F+1 -0.04484 0.09533 -0.05435 0.05188 -0.11692
|
|
196 10F-1 0.08164 -0.05504 -0.01088 -0.05435 0.14364
|
|
197 10F+2 -0.04916 0.03067 0.04931 -0.01535 0.09238
|
|
198 10F-2 0.13697 -0.05312 -0.01535 0.06704 0.09019
|
|
199 10F+3 0.01522 0.00000 -0.04009 -0.02315 -0.01734
|
|
200 10F-3 0.02611 0.24410 0.00771 -0.01336 0.07256
|
|
201 6 H 1S 0.00000 0.20924 -0.56897 0.00000 0.00000
|
|
202 2S 0.00000 -0.76778 2.15522 0.00000 0.00000
|
|
203 3S 0.00000 -1.52477 4.84554 0.00000 0.00000
|
|
204 4S 0.00000 -0.11089 0.43295 0.00000 0.00000
|
|
205 5PX 0.22845 0.00000 0.00000 -0.16681 -0.03407
|
|
206 5PY 0.00000 -0.02861 -0.10952 0.00000 0.00000
|
|
207 5PZ 0.00000 0.24497 0.11531 0.00000 0.00000
|
|
208 6PX -0.49062 0.00000 0.00000 0.38539 -0.02879
|
|
209 6PY 0.00000 -0.22820 1.19107 0.00000 0.00000
|
|
210 6PZ 0.00000 -0.47491 0.05850 0.00000 0.00000
|
|
211 7PX -0.37020 0.00000 0.00000 0.18749 0.15355
|
|
212 7PY 0.00000 -0.30100 1.89282 0.00000 0.00000
|
|
213 7PZ 0.00000 -0.54477 0.42940 0.00000 0.00000
|
|
214 8D 0 0.00000 0.00004 0.13725 0.00000 0.00000
|
|
215 8D+1 -0.21539 0.00000 0.00000 -0.19732 -0.10534
|
|
216 8D-1 0.00000 0.31106 -0.16001 0.00000 0.00000
|
|
217 8D+2 0.00000 0.22570 0.34328 0.00000 0.00000
|
|
218 8D-2 0.29351 0.00000 0.00000 -0.06552 -0.12377
|
|
219 9D 0 0.00000 -0.11398 -0.29311 0.00000 0.00000
|
|
220 9D+1 0.22176 0.00000 0.00000 0.18256 -0.22067
|
|
221 9D-1 0.00000 -0.46145 0.17488 0.00000 0.00000
|
|
222 9D+2 0.00000 -0.33475 -0.62626 0.00000 0.00000
|
|
223 9D-2 -0.45626 0.00000 0.00000 0.23312 0.11937
|
|
224 10F 0 0.00000 0.01234 0.06791 0.00000 0.00000
|
|
225 10F+1 0.09656 0.00000 0.00000 -0.04226 -0.13187
|
|
226 10F-1 0.00000 -0.11007 0.08326 0.00000 0.00000
|
|
227 10F+2 0.00000 0.06134 0.07590 0.00000 0.00000
|
|
228 10F-2 0.05182 0.00000 0.00000 0.04045 -0.25020
|
|
229 10F+3 -0.03044 0.00000 0.00000 0.04630 -0.03467
|
|
230 10F-3 0.00000 -0.24410 -0.01543 0.00000 0.00000
|
|
231 7 H 1S -0.06242 0.20924 0.28448 -0.49274 -0.19122
|
|
232 2S -0.18696 -0.76778 -1.07761 1.86647 0.69342
|
|
233 3S -0.06840 -1.52477 -2.42277 4.19636 1.33879
|
|
234 4S -0.11280 -0.11089 -0.21647 0.37494 0.18749
|
|
235 5PX 0.13202 -0.02478 -0.02481 -0.12384 0.05412
|
|
236 5PY 0.05567 0.01430 -0.15249 -0.02481 -0.05092
|
|
237 5PZ -0.23852 0.24497 -0.05766 0.09987 -0.26400
|
|
238 6PX -0.50336 -0.19763 -0.34887 0.98965 0.19309
|
|
239 6PY 0.00735 0.11410 0.58681 -0.34887 -0.12810
|
|
240 6PZ 0.43423 -0.47491 -0.02925 0.05066 0.63347
|
|
241 7PX -0.12094 -0.26068 -0.73843 1.46649 0.47587
|
|
242 7PY -0.14391 0.15050 0.61382 -0.73843 -0.18609
|
|
243 7PZ -0.53247 -0.54477 -0.21470 0.37187 0.56766
|
|
244 8D 0 0.43482 0.00004 -0.06862 0.11886 0.11661
|
|
245 8D+1 -0.06331 0.26938 -0.01616 -0.16934 -0.40485
|
|
246 8D-1 -0.08780 -0.15553 -0.18799 -0.01616 0.17292
|
|
247 8D+2 0.21466 -0.11285 0.03668 -0.17702 0.01375
|
|
248 8D-2 -0.07829 0.19546 -0.17702 0.24108 -0.14759
|
|
249 9D 0 -0.24163 -0.11398 0.14655 -0.25384 0.07793
|
|
250 9D+1 -0.07216 -0.39962 0.00333 0.17680 0.50706
|
|
251 9D-1 0.16969 0.23072 0.18064 0.00333 -0.42015
|
|
252 9D+2 -0.34829 0.16738 0.01827 0.37212 0.06971
|
|
253 9D-2 0.14700 -0.28990 0.37212 -0.41142 -0.00137
|
|
254 10F 0 0.09319 0.01234 -0.03396 0.05881 0.00878
|
|
255 10F+1 -0.04484 -0.09533 -0.05435 0.05188 0.11692
|
|
256 10F-1 0.08164 0.05504 -0.01088 -0.05435 -0.14364
|
|
257 10F+2 -0.04916 -0.03067 0.04931 -0.01535 -0.09238
|
|
258 10F-2 0.13697 0.05312 -0.01535 0.06704 -0.09019
|
|
259 10F+3 0.01522 0.00000 -0.04009 -0.02315 0.01734
|
|
260 10F-3 0.02611 -0.24410 0.00771 -0.01336 -0.07256
|
|
261 8 H 1S 0.06242 0.20924 0.28448 0.49274 0.19122
|
|
262 2S 0.18696 -0.76778 -1.07761 -1.86647 -0.69342
|
|
263 3S 0.06840 -1.52477 -2.42277 -4.19636 -1.33879
|
|
264 4S 0.11280 -0.11089 -0.21647 -0.37494 -0.18749
|
|
265 5PX 0.13202 0.02478 0.02481 -0.12384 0.05412
|
|
266 5PY -0.05567 0.01430 -0.15249 0.02481 0.05092
|
|
267 5PZ 0.23852 0.24497 -0.05766 -0.09987 0.26400
|
|
268 6PX -0.50336 0.19763 0.34887 0.98965 0.19309
|
|
269 6PY -0.00735 0.11410 0.58681 0.34887 0.12810
|
|
270 6PZ -0.43423 -0.47491 -0.02925 -0.05066 -0.63347
|
|
271 7PX -0.12094 0.26068 0.73843 1.46649 0.47587
|
|
272 7PY 0.14391 0.15050 0.61382 0.73843 0.18609
|
|
273 7PZ 0.53247 -0.54477 -0.21470 -0.37187 -0.56766
|
|
274 8D 0 -0.43482 0.00004 -0.06862 -0.11886 -0.11661
|
|
275 8D+1 -0.06331 -0.26938 0.01616 -0.16934 -0.40485
|
|
276 8D-1 0.08780 -0.15553 -0.18799 0.01616 -0.17292
|
|
277 8D+2 -0.21466 -0.11285 0.03668 0.17702 -0.01375
|
|
278 8D-2 -0.07829 -0.19546 0.17702 0.24108 -0.14759
|
|
279 9D 0 0.24163 -0.11398 0.14655 0.25384 -0.07793
|
|
280 9D+1 -0.07216 0.39962 -0.00333 0.17680 0.50706
|
|
281 9D-1 -0.16969 0.23072 0.18064 -0.00333 0.42015
|
|
282 9D+2 0.34829 0.16738 0.01827 -0.37212 -0.06971
|
|
283 9D-2 0.14700 0.28990 -0.37212 -0.41142 -0.00137
|
|
284 10F 0 -0.09319 0.01234 -0.03396 -0.05881 -0.00878
|
|
285 10F+1 -0.04484 0.09533 0.05435 0.05188 0.11692
|
|
286 10F-1 -0.08164 0.05504 -0.01088 0.05435 0.14364
|
|
287 10F+2 0.04916 -0.03067 0.04931 0.01535 0.09238
|
|
288 10F-2 0.13697 -0.05312 0.01535 0.06704 -0.09019
|
|
289 10F+3 0.01522 0.00000 0.04009 -0.02315 0.01734
|
|
290 10F-3 -0.02611 -0.24410 0.00771 0.01336 0.07256
|
|
251 252 253 254 255
|
|
(EG)--V (A1U)--V (EG)--V (EG)--V (A2U)--V
|
|
Eigenvalues -- 9.08743 9.21337 9.24051 9.24051 9.31856
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01925
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.11429
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.84958
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 8.17170
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.65670
|
|
6 6PX 0.00000 0.00000 -0.10711 0.00000 0.00000
|
|
7 6PY 0.14280 0.00000 0.00000 -0.10711 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.81147
|
|
9 7PX 0.00000 0.00000 -0.15932 0.00000 0.00000
|
|
10 7PY -0.67940 0.00000 0.00000 -0.15932 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.17456
|
|
12 8PX 0.00000 0.00000 3.35239 0.00000 0.00000
|
|
13 8PY -0.86042 0.00000 0.00000 3.35239 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -7.15719
|
|
15 9PX 0.00000 0.00000 0.30270 0.00000 0.00000
|
|
16 9PY -0.25268 0.00000 0.00000 0.30270 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.63832
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.81270
|
|
19 10D+1 0.00000 0.00000 0.12136 0.00000 0.00000
|
|
20 10D-1 0.40631 0.00000 0.00000 0.12136 0.00000
|
|
21 10D+2 -0.20313 0.00000 0.00000 0.08724 0.00000
|
|
22 10D-2 0.00000 0.00000 0.08724 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 3.15288
|
|
24 11D+1 0.00000 0.00000 -0.91417 0.00000 0.00000
|
|
25 11D-1 -0.97970 0.00000 0.00000 -0.91417 0.00000
|
|
26 11D+2 0.69520 0.00000 0.00000 0.11220 0.00000
|
|
27 11D-2 0.00000 0.00000 0.11220 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 2.03117
|
|
29 12D+1 0.00000 0.00000 0.14602 0.00000 0.00000
|
|
30 12D-1 -0.16086 0.00000 0.00000 0.14602 0.00000
|
|
31 12D+2 0.55305 0.00000 0.00000 -0.64997 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.64997 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.59345
|
|
34 13F+1 0.00000 0.00000 -0.18594 0.00000 0.00000
|
|
35 13F-1 0.12029 0.00000 0.00000 -0.18594 0.00000
|
|
36 13F+2 0.00504 0.00000 0.00000 0.22626 0.00000
|
|
37 13F-2 0.00000 0.00000 0.22626 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.57197 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.08113
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -1.35211
|
|
41 14F+1 0.00000 0.00000 0.03706 0.00000 0.00000
|
|
42 14F-1 1.36324 0.00000 0.00000 0.03706 0.00000
|
|
43 14F+2 0.21465 0.00000 0.00000 0.37501 0.00000
|
|
44 14F-2 0.00000 0.00000 0.37501 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.53726 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.10404
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.65007
|
|
48 15G+1 0.00000 0.00000 -0.33427 0.00000 0.00000
|
|
49 15G-1 -0.53202 0.00000 0.00000 -0.33427 0.00000
|
|
50 15G+2 0.18034 0.00000 0.00000 0.19074 0.00000
|
|
51 15G-2 0.00000 0.00000 0.19074 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.07943 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.03307
|
|
54 15G+4 -0.38095 0.00000 0.00000 -0.12403 0.00000
|
|
55 15G-4 0.00000 0.00000 0.12403 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.01925
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.11429
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 2.84958
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 -8.17170
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 -3.65670
|
|
61 6PX 0.00000 0.00000 0.10711 0.00000 0.00000
|
|
62 6PY -0.14280 0.00000 0.00000 0.10711 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.81147
|
|
64 7PX 0.00000 0.00000 0.15932 0.00000 0.00000
|
|
65 7PY 0.67940 0.00000 0.00000 0.15932 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 -1.17456
|
|
67 8PX 0.00000 0.00000 -3.35239 0.00000 0.00000
|
|
68 8PY 0.86042 0.00000 0.00000 -3.35239 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 -7.15719
|
|
70 9PX 0.00000 0.00000 -0.30270 0.00000 0.00000
|
|
71 9PY 0.25268 0.00000 0.00000 -0.30270 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 -1.63832
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.81270
|
|
74 10D+1 0.00000 0.00000 0.12136 0.00000 0.00000
|
|
75 10D-1 0.40631 0.00000 0.00000 0.12136 0.00000
|
|
76 10D+2 -0.20313 0.00000 0.00000 0.08724 0.00000
|
|
77 10D-2 0.00000 0.00000 0.08724 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 -3.15288
|
|
79 11D+1 0.00000 0.00000 -0.91417 0.00000 0.00000
|
|
80 11D-1 -0.97970 0.00000 0.00000 -0.91417 0.00000
|
|
81 11D+2 0.69520 0.00000 0.00000 0.11220 0.00000
|
|
82 11D-2 0.00000 0.00000 0.11220 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 -2.03117
|
|
84 12D+1 0.00000 0.00000 0.14602 0.00000 0.00000
|
|
85 12D-1 -0.16086 0.00000 0.00000 0.14602 0.00000
|
|
86 12D+2 0.55305 0.00000 0.00000 -0.64997 0.00000
|
|
87 12D-2 0.00000 0.00000 -0.64997 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 -0.59345
|
|
89 13F+1 0.00000 0.00000 0.18594 0.00000 0.00000
|
|
90 13F-1 -0.12029 0.00000 0.00000 0.18594 0.00000
|
|
91 13F+2 -0.00504 0.00000 0.00000 -0.22626 0.00000
|
|
92 13F-2 0.00000 0.00000 -0.22626 0.00000 0.00000
|
|
93 13F+3 0.00000 -0.57197 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.08113
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 -1.35211
|
|
96 14F+1 0.00000 0.00000 -0.03706 0.00000 0.00000
|
|
97 14F-1 -1.36324 0.00000 0.00000 -0.03706 0.00000
|
|
98 14F+2 -0.21465 0.00000 0.00000 -0.37501 0.00000
|
|
99 14F-2 0.00000 0.00000 -0.37501 0.00000 0.00000
|
|
100 14F+3 0.00000 -0.53726 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.10404
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 -0.65007
|
|
103 15G+1 0.00000 0.00000 -0.33427 0.00000 0.00000
|
|
104 15G-1 -0.53202 0.00000 0.00000 -0.33427 0.00000
|
|
105 15G+2 0.18034 0.00000 0.00000 0.19074 0.00000
|
|
106 15G-2 0.00000 0.00000 0.19074 0.00000 0.00000
|
|
107 15G+3 0.00000 0.07943 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 -0.03307
|
|
109 15G+4 -0.38095 0.00000 0.00000 -0.12403 0.00000
|
|
110 15G-4 0.00000 0.00000 0.12403 0.00000 0.00000
|
|
111 3 H 1S -0.22080 0.00000 0.00000 0.06406 0.02087
|
|
112 2S 0.80069 0.00000 0.00000 -0.07785 -0.08920
|
|
113 3S 1.54590 0.00000 0.00000 -2.08416 0.40726
|
|
114 4S 0.21650 0.00000 0.00000 -0.07542 0.15991
|
|
115 5PX 0.00000 0.41712 0.37811 0.00000 0.00000
|
|
116 5PY -0.08352 0.00000 0.00000 0.18429 -0.10326
|
|
117 5PZ 0.30484 0.00000 0.00000 -0.43029 0.04658
|
|
118 6PX 0.00000 -0.65441 -0.54417 0.00000 0.00000
|
|
119 6PY -0.26704 0.00000 0.00000 -0.32422 0.05954
|
|
120 6PZ -0.73147 0.00000 0.00000 0.68425 -0.07520
|
|
121 7PX 0.00000 -0.34103 -0.18551 0.00000 0.00000
|
|
122 7PY -0.58331 0.00000 0.00000 0.43631 -0.21712
|
|
123 7PZ -0.65548 0.00000 0.00000 0.68291 -0.13987
|
|
124 8D 0 0.13465 0.00000 0.00000 0.40167 -0.01751
|
|
125 8D+1 0.00000 0.03339 0.04276 0.00000 0.00000
|
|
126 8D-1 -0.50469 0.00000 0.00000 0.14707 -0.09422
|
|
127 8D+2 -0.15553 0.00000 0.00000 -0.06627 0.01104
|
|
128 8D-2 0.00000 -0.33986 -0.32467 0.00000 0.00000
|
|
129 9D 0 0.08999 0.00000 0.00000 -0.68003 0.08049
|
|
130 9D+1 0.00000 0.21085 -0.04977 0.00000 0.00000
|
|
131 9D-1 0.74963 0.00000 0.00000 -0.52206 0.15196
|
|
132 9D+2 -0.04162 0.00000 0.00000 -0.32690 -0.12376
|
|
133 9D-2 0.00000 0.76098 0.58926 0.00000 0.00000
|
|
134 10F 0 -0.01014 0.00000 0.00000 -0.09221 -0.05725
|
|
135 10F+1 0.00000 0.01364 0.16166 0.00000 0.00000
|
|
136 10F-1 -0.19985 0.00000 0.00000 0.34856 -0.05943
|
|
137 10F+2 0.03686 0.00000 0.00000 -0.10828 0.02308
|
|
138 10F-2 0.00000 -0.21757 -0.03821 0.00000 0.00000
|
|
139 10F+3 0.00000 0.37034 0.21031 0.00000 0.00000
|
|
140 10F-3 0.08379 0.00000 0.00000 0.25895 0.06701
|
|
141 4 H 1S 0.11040 0.00000 -0.05547 -0.03203 0.02087
|
|
142 2S -0.40035 0.00000 0.06742 0.03892 -0.08920
|
|
143 3S -0.77295 0.00000 1.80494 1.04208 0.40726
|
|
144 4S -0.10825 0.00000 0.06531 0.03771 0.15991
|
|
145 5PX -0.05092 -0.20856 0.23274 -0.08393 0.08943
|
|
146 5PY 0.00467 0.36123 -0.08393 0.32966 0.05163
|
|
147 5PZ -0.15242 0.00000 0.37264 0.21515 0.04658
|
|
148 6PX -0.12810 0.32721 -0.37921 0.09524 -0.05156
|
|
149 6PY -0.04517 -0.56674 0.09524 -0.48919 -0.02977
|
|
150 6PZ 0.36573 0.00000 -0.59258 -0.34212 -0.07520
|
|
151 7PX -0.18609 0.17051 0.28086 0.26925 0.18803
|
|
152 7PY -0.26099 -0.29534 0.26925 -0.03005 0.10856
|
|
153 7PZ 0.32774 0.00000 -0.59142 -0.34146 -0.13987
|
|
154 8D 0 -0.06733 0.00000 -0.34785 -0.20083 -0.01751
|
|
155 8D+1 -0.17292 -0.01670 0.12099 0.04517 0.08160
|
|
156 8D-1 -0.20517 0.02892 0.04517 0.06884 0.04711
|
|
157 8D+2 -0.13171 -0.29433 0.11189 -0.26007 -0.00552
|
|
158 8D-2 -0.01375 0.16993 -0.13087 0.11189 -0.00957
|
|
159 9D 0 -0.04500 0.00000 0.58892 0.34001 0.08049
|
|
160 9D+1 0.42015 -0.10543 -0.40399 -0.20451 -0.13160
|
|
161 9D-1 0.02191 0.18260 -0.20451 -0.16784 -0.07598
|
|
162 9D+2 0.07912 0.65903 -0.39671 0.36022 0.06188
|
|
163 9D-2 -0.06971 -0.38049 -0.09786 -0.39671 0.10718
|
|
164 10F 0 0.00507 0.00000 0.07986 0.04611 -0.05725
|
|
165 10F+1 -0.14364 -0.00682 0.30184 0.08093 0.05147
|
|
166 10F-1 0.04894 0.01181 0.08093 0.20839 0.02971
|
|
167 10F+2 0.19686 -0.18842 -0.03034 -0.05573 -0.01154
|
|
168 10F-2 -0.09238 0.10878 -0.09076 -0.03034 -0.01999
|
|
169 10F+3 0.03003 0.37034 -0.10515 0.18213 0.00000
|
|
170 10F-3 -0.04189 0.00000 -0.22425 -0.12947 0.06701
|
|
171 5 H 1S 0.11040 0.00000 0.05547 -0.03203 0.02087
|
|
172 2S -0.40035 0.00000 -0.06742 0.03892 -0.08920
|
|
173 3S -0.77295 0.00000 -1.80494 1.04208 0.40726
|
|
174 4S -0.10825 0.00000 -0.06531 0.03771 0.15991
|
|
175 5PX 0.05092 -0.20856 0.23274 0.08393 -0.08943
|
|
176 5PY 0.00467 -0.36123 0.08393 0.32966 0.05163
|
|
177 5PZ -0.15242 0.00000 -0.37264 0.21515 0.04658
|
|
178 6PX 0.12810 0.32721 -0.37921 -0.09524 0.05156
|
|
179 6PY -0.04517 0.56674 -0.09524 -0.48919 -0.02977
|
|
180 6PZ 0.36573 0.00000 0.59258 -0.34212 -0.07520
|
|
181 7PX 0.18609 0.17051 0.28086 -0.26925 -0.18803
|
|
182 7PY -0.26099 0.29534 -0.26925 -0.03005 0.10856
|
|
183 7PZ 0.32774 0.00000 0.59142 -0.34146 -0.13987
|
|
184 8D 0 -0.06733 0.00000 0.34785 -0.20083 -0.01751
|
|
185 8D+1 0.17292 -0.01670 0.12099 -0.04517 -0.08160
|
|
186 8D-1 -0.20517 -0.02892 -0.04517 0.06884 0.04711
|
|
187 8D+2 -0.13171 0.29433 -0.11189 -0.26007 -0.00552
|
|
188 8D-2 0.01375 0.16993 -0.13087 -0.11189 0.00957
|
|
189 9D 0 -0.04500 0.00000 -0.58892 0.34001 0.08049
|
|
190 9D+1 -0.42015 -0.10543 -0.40399 0.20451 0.13160
|
|
191 9D-1 0.02191 -0.18260 0.20451 -0.16784 -0.07598
|
|
192 9D+2 0.07912 -0.65903 0.39671 0.36022 0.06188
|
|
193 9D-2 0.06971 -0.38049 -0.09786 0.39671 -0.10718
|
|
194 10F 0 0.00507 0.00000 -0.07986 0.04611 -0.05725
|
|
195 10F+1 0.14364 -0.00682 0.30184 -0.08093 -0.05147
|
|
196 10F-1 0.04894 -0.01181 -0.08093 0.20839 0.02971
|
|
197 10F+2 0.19686 0.18842 0.03034 -0.05573 -0.01154
|
|
198 10F-2 0.09238 0.10878 -0.09076 0.03034 0.01999
|
|
199 10F+3 -0.03003 0.37034 -0.10515 -0.18213 0.00000
|
|
200 10F-3 -0.04189 0.00000 0.22425 -0.12947 0.06701
|
|
201 6 H 1S -0.22080 0.00000 0.00000 0.06406 -0.02087
|
|
202 2S 0.80069 0.00000 0.00000 -0.07785 0.08920
|
|
203 3S 1.54590 0.00000 0.00000 -2.08416 -0.40726
|
|
204 4S 0.21650 0.00000 0.00000 -0.07542 -0.15991
|
|
205 5PX 0.00000 0.41712 -0.37811 0.00000 0.00000
|
|
206 5PY 0.08352 0.00000 0.00000 -0.18429 -0.10326
|
|
207 5PZ -0.30484 0.00000 0.00000 0.43029 0.04658
|
|
208 6PX 0.00000 -0.65441 0.54417 0.00000 0.00000
|
|
209 6PY 0.26704 0.00000 0.00000 0.32422 0.05954
|
|
210 6PZ 0.73147 0.00000 0.00000 -0.68425 -0.07520
|
|
211 7PX 0.00000 -0.34103 0.18551 0.00000 0.00000
|
|
212 7PY 0.58331 0.00000 0.00000 -0.43631 -0.21712
|
|
213 7PZ 0.65548 0.00000 0.00000 -0.68291 -0.13987
|
|
214 8D 0 0.13465 0.00000 0.00000 0.40167 0.01751
|
|
215 8D+1 0.00000 -0.03339 0.04276 0.00000 0.00000
|
|
216 8D-1 -0.50469 0.00000 0.00000 0.14707 0.09422
|
|
217 8D+2 -0.15553 0.00000 0.00000 -0.06627 -0.01104
|
|
218 8D-2 0.00000 0.33986 -0.32467 0.00000 0.00000
|
|
219 9D 0 0.08999 0.00000 0.00000 -0.68003 -0.08049
|
|
220 9D+1 0.00000 -0.21085 -0.04977 0.00000 0.00000
|
|
221 9D-1 0.74963 0.00000 0.00000 -0.52206 -0.15196
|
|
222 9D+2 -0.04162 0.00000 0.00000 -0.32690 0.12376
|
|
223 9D-2 0.00000 -0.76098 0.58926 0.00000 0.00000
|
|
224 10F 0 0.01014 0.00000 0.00000 0.09221 -0.05725
|
|
225 10F+1 0.00000 0.01364 -0.16166 0.00000 0.00000
|
|
226 10F-1 0.19985 0.00000 0.00000 -0.34856 -0.05943
|
|
227 10F+2 -0.03686 0.00000 0.00000 0.10828 0.02308
|
|
228 10F-2 0.00000 -0.21757 0.03821 0.00000 0.00000
|
|
229 10F+3 0.00000 0.37034 -0.21031 0.00000 0.00000
|
|
230 10F-3 -0.08379 0.00000 0.00000 -0.25895 0.06701
|
|
231 7 H 1S 0.11040 0.00000 0.05547 -0.03203 -0.02087
|
|
232 2S -0.40035 0.00000 -0.06742 0.03892 0.08920
|
|
233 3S -0.77295 0.00000 -1.80494 1.04208 -0.40726
|
|
234 4S -0.10825 0.00000 -0.06531 0.03771 -0.15991
|
|
235 5PX -0.05092 -0.20856 -0.23274 -0.08393 -0.08943
|
|
236 5PY -0.00467 -0.36123 -0.08393 -0.32966 0.05163
|
|
237 5PZ 0.15242 0.00000 0.37264 -0.21515 0.04658
|
|
238 6PX -0.12810 0.32721 0.37921 0.09524 0.05156
|
|
239 6PY 0.04517 0.56674 0.09524 0.48919 -0.02977
|
|
240 6PZ -0.36573 0.00000 -0.59258 0.34212 -0.07520
|
|
241 7PX -0.18609 0.17051 -0.28086 0.26925 -0.18803
|
|
242 7PY 0.26099 0.29534 0.26925 0.03005 0.10856
|
|
243 7PZ -0.32774 0.00000 -0.59142 0.34146 -0.13987
|
|
244 8D 0 -0.06733 0.00000 0.34785 -0.20083 0.01751
|
|
245 8D+1 0.17292 0.01670 0.12099 -0.04517 0.08160
|
|
246 8D-1 -0.20517 0.02892 -0.04517 0.06884 -0.04711
|
|
247 8D+2 -0.13171 -0.29433 -0.11189 -0.26007 0.00552
|
|
248 8D-2 0.01375 -0.16993 -0.13087 -0.11189 -0.00957
|
|
249 9D 0 -0.04500 0.00000 -0.58892 0.34001 -0.08049
|
|
250 9D+1 -0.42015 0.10543 -0.40399 0.20451 -0.13160
|
|
251 9D-1 0.02191 0.18260 0.20451 -0.16784 0.07598
|
|
252 9D+2 0.07912 0.65903 0.39671 0.36022 -0.06188
|
|
253 9D-2 0.06971 0.38049 -0.09786 0.39671 0.10718
|
|
254 10F 0 -0.00507 0.00000 0.07986 -0.04611 -0.05725
|
|
255 10F+1 -0.14364 -0.00682 -0.30184 0.08093 -0.05147
|
|
256 10F-1 -0.04894 -0.01181 0.08093 -0.20839 0.02971
|
|
257 10F+2 -0.19686 0.18842 -0.03034 0.05573 -0.01154
|
|
258 10F-2 -0.09238 0.10878 0.09076 -0.03034 0.01999
|
|
259 10F+3 0.03003 0.37034 0.10515 0.18213 0.00000
|
|
260 10F-3 0.04189 0.00000 -0.22425 0.12947 0.06701
|
|
261 8 H 1S 0.11040 0.00000 -0.05547 -0.03203 -0.02087
|
|
262 2S -0.40035 0.00000 0.06742 0.03892 0.08920
|
|
263 3S -0.77295 0.00000 1.80494 1.04208 -0.40726
|
|
264 4S -0.10825 0.00000 0.06531 0.03771 -0.15991
|
|
265 5PX 0.05092 -0.20856 -0.23274 0.08393 0.08943
|
|
266 5PY -0.00467 0.36123 0.08393 -0.32966 0.05163
|
|
267 5PZ 0.15242 0.00000 -0.37264 -0.21515 0.04658
|
|
268 6PX 0.12810 0.32721 0.37921 -0.09524 -0.05156
|
|
269 6PY 0.04517 -0.56674 -0.09524 0.48919 -0.02977
|
|
270 6PZ -0.36573 0.00000 0.59258 0.34212 -0.07520
|
|
271 7PX 0.18609 0.17051 -0.28086 -0.26925 0.18803
|
|
272 7PY 0.26099 -0.29534 -0.26925 0.03005 0.10856
|
|
273 7PZ -0.32774 0.00000 0.59142 0.34146 -0.13987
|
|
274 8D 0 -0.06733 0.00000 -0.34785 -0.20083 0.01751
|
|
275 8D+1 -0.17292 0.01670 0.12099 0.04517 -0.08160
|
|
276 8D-1 -0.20517 -0.02892 0.04517 0.06884 -0.04711
|
|
277 8D+2 -0.13171 0.29433 0.11189 -0.26007 0.00552
|
|
278 8D-2 -0.01375 -0.16993 -0.13087 0.11189 0.00957
|
|
279 9D 0 -0.04500 0.00000 0.58892 0.34001 -0.08049
|
|
280 9D+1 0.42015 0.10543 -0.40399 -0.20451 0.13160
|
|
281 9D-1 0.02191 -0.18260 -0.20451 -0.16784 0.07598
|
|
282 9D+2 0.07912 -0.65903 -0.39671 0.36022 -0.06188
|
|
283 9D-2 -0.06971 0.38049 -0.09786 -0.39671 -0.10718
|
|
284 10F 0 -0.00507 0.00000 -0.07986 -0.04611 -0.05725
|
|
285 10F+1 0.14364 -0.00682 -0.30184 -0.08093 0.05147
|
|
286 10F-1 -0.04894 0.01181 -0.08093 -0.20839 0.02971
|
|
287 10F+2 -0.19686 -0.18842 0.03034 0.05573 -0.01154
|
|
288 10F-2 0.09238 0.10878 0.09076 0.03034 -0.01999
|
|
289 10F+3 -0.03003 0.37034 0.10515 -0.18213 0.00000
|
|
290 10F-3 0.04189 0.00000 0.22425 0.12947 0.06701
|
|
256 257 258 259 260
|
|
(A1G)--V (A2U)--V (EG)--V (EG)--V (EU)--V
|
|
Eigenvalues -- 9.34236 9.40059 9.46229 9.46229 9.48871
|
|
1 1 C 1S 0.07460 -0.05825 0.00000 0.00000 0.00000
|
|
2 2S -0.15111 -0.00935 0.00000 0.00000 0.00000
|
|
3 3S -2.44843 0.52498 0.00000 0.00000 0.00000
|
|
4 4S 5.58128 -1.05015 0.00000 0.00000 0.00000
|
|
5 5S -0.11072 -0.19487 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.09508 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.09508 -0.16157
|
|
8 6PZ 0.00906 -0.10163 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.21399 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.21399 0.03706
|
|
11 7PZ -0.51321 -0.41936 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 4.55650 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 4.55650 2.82448
|
|
14 8PZ 3.21395 7.52786 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.43671 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.43671 0.60938
|
|
17 9PZ 0.56733 0.82953 0.00000 0.00000 0.00000
|
|
18 10D 0 0.46864 0.37336 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.64932 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.64932 -0.15186
|
|
21 10D+2 0.00000 0.00000 0.00000 0.52652 0.23216
|
|
22 10D-2 0.00000 0.00000 0.52652 0.00000 0.00000
|
|
23 11D 0 0.19242 -0.61651 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 1.80105 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 1.80105 -0.45620
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.94858 -0.02103
|
|
27 11D-2 0.00000 0.00000 -0.94858 0.00000 0.00000
|
|
28 12D 0 -0.64420 -1.13712 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 1.98393 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 1.98393 -0.06052
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.53785 -0.43303
|
|
32 12D-2 0.00000 0.00000 -0.53785 0.00000 0.00000
|
|
33 13F 0 -0.04262 0.11319 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.10005 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.10005 -0.29470
|
|
36 13F+2 0.00000 0.00000 0.00000 0.08026 0.16622
|
|
37 13F-2 0.00000 0.00000 0.08026 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.36782 -0.11809 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.36413 -0.50480 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.08017 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.08017 -0.69278
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.38275 1.14028
|
|
44 14F-2 0.00000 0.00000 -0.38275 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.58769 0.53597 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.18308 0.06231 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.22394 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.22394 -0.02146
|
|
50 15G+2 0.00000 0.00000 0.00000 0.18461 0.11724
|
|
51 15G-2 0.00000 0.00000 0.18461 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.09082 0.01764 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 -0.15368 -0.00838
|
|
55 15G-4 0.00000 0.00000 0.15368 0.00000 0.00000
|
|
56 2 C 1S 0.07460 0.05825 0.00000 0.00000 0.00000
|
|
57 2S -0.15111 0.00935 0.00000 0.00000 0.00000
|
|
58 3S -2.44843 -0.52498 0.00000 0.00000 0.00000
|
|
59 4S 5.58128 1.05015 0.00000 0.00000 0.00000
|
|
60 5S -0.11072 0.19487 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 0.09508 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.09508 -0.16157
|
|
63 6PZ -0.00906 -0.10163 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.21399 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.21399 0.03706
|
|
66 7PZ 0.51321 -0.41936 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 -4.55650 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 -4.55650 2.82448
|
|
69 8PZ -3.21395 7.52786 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 -0.43671 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 -0.43671 0.60938
|
|
72 9PZ -0.56733 0.82953 0.00000 0.00000 0.00000
|
|
73 10D 0 0.46864 -0.37336 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 -0.64932 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 -0.64932 0.15186
|
|
76 10D+2 0.00000 0.00000 0.00000 0.52652 -0.23216
|
|
77 10D-2 0.00000 0.00000 0.52652 0.00000 0.00000
|
|
78 11D 0 0.19242 0.61651 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 1.80105 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 1.80105 0.45620
|
|
81 11D+2 0.00000 0.00000 0.00000 -0.94858 0.02103
|
|
82 11D-2 0.00000 0.00000 -0.94858 0.00000 0.00000
|
|
83 12D 0 -0.64420 1.13712 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 1.98393 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 1.98393 0.06052
|
|
86 12D+2 0.00000 0.00000 0.00000 -0.53785 0.43303
|
|
87 12D-2 0.00000 0.00000 -0.53785 0.00000 0.00000
|
|
88 13F 0 0.04262 0.11319 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.10005 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.10005 -0.29470
|
|
91 13F+2 0.00000 0.00000 0.00000 -0.08026 0.16622
|
|
92 13F-2 0.00000 0.00000 -0.08026 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 -0.36782 -0.11809 0.00000 0.00000 0.00000
|
|
95 14F 0 0.36413 -0.50480 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 -0.08017 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 -0.08017 -0.69278
|
|
98 14F+2 0.00000 0.00000 0.00000 0.38275 1.14028
|
|
99 14F-2 0.00000 0.00000 0.38275 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.58769 0.53597 0.00000 0.00000 0.00000
|
|
102 15G 0 -0.18308 -0.06231 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.22394 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.22394 0.02146
|
|
105 15G+2 0.00000 0.00000 0.00000 0.18461 -0.11724
|
|
106 15G-2 0.00000 0.00000 0.18461 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 -0.09082 -0.01764 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 -0.15368 0.00838
|
|
110 15G-4 0.00000 0.00000 0.15368 0.00000 0.00000
|
|
111 3 H 1S 0.22350 0.11340 0.00000 0.39838 0.05530
|
|
112 2S -1.09111 -0.25885 0.00000 -1.36309 0.13842
|
|
113 3S -0.79571 -1.73733 0.00000 -4.40234 -1.88433
|
|
114 4S -0.01456 -0.15843 0.00000 -0.21883 -0.32837
|
|
115 5PX 0.00000 0.00000 0.18805 0.00000 0.00000
|
|
116 5PY -0.01064 -0.18886 0.00000 -0.12572 0.21279
|
|
117 5PZ 0.26825 0.46404 0.00000 0.23851 -0.59743
|
|
118 6PX 0.00000 0.00000 -0.15260 0.00000 0.00000
|
|
119 6PY 0.23211 0.43428 0.00000 0.79136 -0.44680
|
|
120 6PZ -0.30988 -0.68086 0.00000 -0.15381 1.12902
|
|
121 7PX 0.00000 0.00000 -0.52572 0.00000 0.00000
|
|
122 7PY 0.43376 0.71537 0.00000 1.70354 0.23518
|
|
123 7PZ -0.46405 -0.22335 0.00000 0.07281 0.94669
|
|
124 8D 0 -0.34139 -0.28168 0.00000 -0.24352 0.25858
|
|
125 8D+1 0.00000 0.00000 -0.06838 0.00000 0.00000
|
|
126 8D-1 -0.04258 -0.29368 0.00000 -0.10898 0.16383
|
|
127 8D+2 -0.17062 0.02506 0.00000 -0.24792 0.02640
|
|
128 8D-2 0.00000 0.00000 -0.29054 0.00000 0.00000
|
|
129 9D 0 0.47253 0.61790 0.00000 0.39212 -0.77516
|
|
130 9D+1 0.00000 0.00000 -0.13815 0.00000 0.00000
|
|
131 9D-1 0.52191 0.43974 0.00000 0.30914 -0.70001
|
|
132 9D+2 0.06200 -0.03070 0.00000 0.29945 -0.48534
|
|
133 9D-2 0.00000 0.00000 0.42447 0.00000 0.00000
|
|
134 10F 0 0.13375 -0.05367 0.00000 0.09201 -0.01744
|
|
135 10F+1 0.00000 0.00000 0.09274 0.00000 0.00000
|
|
136 10F-1 -0.19770 -0.15824 0.00000 -0.02589 0.41527
|
|
137 10F+2 0.25064 0.09509 0.00000 0.27697 -0.05925
|
|
138 10F-2 0.00000 0.00000 0.17708 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.17124 0.00000 0.00000
|
|
140 10F-3 0.09850 0.13662 0.00000 0.13677 0.29709
|
|
141 4 H 1S 0.22350 0.11340 -0.34501 -0.19919 -0.02765
|
|
142 2S -1.09111 -0.25885 1.18047 0.68154 -0.06921
|
|
143 3S -0.79571 -1.73733 3.81254 2.20117 0.94216
|
|
144 4S -0.01456 -0.15843 0.18951 0.10941 0.16418
|
|
145 5PX 0.00922 0.16356 -0.04728 -0.13586 -0.08592
|
|
146 5PY 0.00532 0.09443 -0.13586 0.10961 0.36160
|
|
147 5PZ 0.26825 0.46404 -0.20656 -0.11925 0.29871
|
|
148 6PX -0.20101 -0.37610 0.55537 0.40875 0.11566
|
|
149 6PY -0.11605 -0.21714 0.40875 0.08339 -0.64713
|
|
150 6PZ -0.30988 -0.68086 0.13321 0.07691 -0.56451
|
|
151 7PX -0.37565 -0.61953 1.14623 0.96530 0.33302
|
|
152 7PY -0.21688 -0.35769 0.96530 0.03160 -0.34163
|
|
153 7PZ -0.46405 -0.22335 -0.06306 -0.03641 -0.47335
|
|
154 8D 0 -0.34139 -0.28168 0.21089 0.12176 -0.12929
|
|
155 8D+1 0.03688 0.25433 -0.09883 -0.01758 0.13167
|
|
156 8D-1 0.02129 0.14684 -0.01758 -0.07853 -0.06423
|
|
157 8D+2 0.08531 -0.01253 0.01846 -0.27989 -0.21681
|
|
158 8D-2 0.14776 -0.02171 -0.25858 0.01846 0.14041
|
|
159 9D 0 0.47253 0.61790 -0.33959 -0.19606 0.38758
|
|
160 9D+1 -0.45199 -0.38082 0.19732 0.19368 -0.38381
|
|
161 9D-1 -0.26095 -0.21987 0.19368 -0.02633 -0.03524
|
|
162 9D+2 -0.03100 0.01535 -0.05413 0.39322 0.45127
|
|
163 9D-2 -0.05369 0.02659 0.33071 -0.05413 -0.54075
|
|
164 10F 0 0.13375 -0.05367 -0.07969 -0.04601 0.00872
|
|
165 10F+1 0.17121 0.13704 0.00377 -0.05137 0.11245
|
|
166 10F-1 0.09885 0.07912 -0.05137 0.06308 0.22049
|
|
167 10F+2 -0.12532 -0.04754 0.04325 0.20206 -0.08803
|
|
168 10F-2 -0.21706 -0.08235 0.25200 0.04325 0.01662
|
|
169 10F+3 0.00000 0.00000 -0.08562 0.14830 0.19904
|
|
170 10F-3 0.09850 0.13662 -0.11845 -0.06839 -0.14854
|
|
171 5 H 1S 0.22350 0.11340 0.34501 -0.19919 -0.02765
|
|
172 2S -1.09111 -0.25885 -1.18047 0.68154 -0.06921
|
|
173 3S -0.79571 -1.73733 -3.81254 2.20117 0.94216
|
|
174 4S -0.01456 -0.15843 -0.18951 0.10941 0.16418
|
|
175 5PX -0.00922 -0.16356 -0.04728 0.13586 0.08592
|
|
176 5PY 0.00532 0.09443 0.13586 0.10961 0.36160
|
|
177 5PZ 0.26825 0.46404 0.20656 -0.11925 0.29871
|
|
178 6PX 0.20101 0.37610 0.55537 -0.40875 -0.11566
|
|
179 6PY -0.11605 -0.21714 -0.40875 0.08339 -0.64713
|
|
180 6PZ -0.30988 -0.68086 -0.13321 0.07691 -0.56451
|
|
181 7PX 0.37565 0.61953 1.14623 -0.96530 -0.33302
|
|
182 7PY -0.21688 -0.35769 -0.96530 0.03160 -0.34163
|
|
183 7PZ -0.46405 -0.22335 0.06306 -0.03641 -0.47335
|
|
184 8D 0 -0.34139 -0.28168 -0.21089 0.12176 -0.12929
|
|
185 8D+1 -0.03688 -0.25433 -0.09883 0.01758 -0.13167
|
|
186 8D-1 0.02129 0.14684 0.01758 -0.07853 -0.06423
|
|
187 8D+2 0.08531 -0.01253 -0.01846 -0.27989 -0.21681
|
|
188 8D-2 -0.14776 0.02171 -0.25858 -0.01846 -0.14041
|
|
189 9D 0 0.47253 0.61790 0.33959 -0.19606 0.38758
|
|
190 9D+1 0.45199 0.38082 0.19732 -0.19368 0.38381
|
|
191 9D-1 -0.26095 -0.21987 -0.19368 -0.02633 -0.03524
|
|
192 9D+2 -0.03100 0.01535 0.05413 0.39322 0.45127
|
|
193 9D-2 0.05369 -0.02659 0.33071 0.05413 0.54075
|
|
194 10F 0 0.13375 -0.05367 0.07969 -0.04601 0.00872
|
|
195 10F+1 -0.17121 -0.13704 0.00377 0.05137 -0.11245
|
|
196 10F-1 0.09885 0.07912 0.05137 0.06308 0.22049
|
|
197 10F+2 -0.12532 -0.04754 -0.04325 0.20206 -0.08803
|
|
198 10F-2 0.21706 0.08235 0.25200 -0.04325 -0.01662
|
|
199 10F+3 0.00000 0.00000 -0.08562 -0.14830 -0.19904
|
|
200 10F-3 0.09850 0.13662 0.11845 -0.06839 -0.14854
|
|
201 6 H 1S 0.22350 -0.11340 0.00000 0.39838 -0.05530
|
|
202 2S -1.09111 0.25885 0.00000 -1.36309 -0.13842
|
|
203 3S -0.79571 1.73733 0.00000 -4.40234 1.88433
|
|
204 4S -0.01456 0.15843 0.00000 -0.21883 0.32837
|
|
205 5PX 0.00000 0.00000 -0.18805 0.00000 0.00000
|
|
206 5PY 0.01064 -0.18886 0.00000 0.12572 0.21279
|
|
207 5PZ -0.26825 0.46404 0.00000 -0.23851 -0.59743
|
|
208 6PX 0.00000 0.00000 0.15260 0.00000 0.00000
|
|
209 6PY -0.23211 0.43428 0.00000 -0.79136 -0.44680
|
|
210 6PZ 0.30988 -0.68086 0.00000 0.15381 1.12902
|
|
211 7PX 0.00000 0.00000 0.52572 0.00000 0.00000
|
|
212 7PY -0.43376 0.71537 0.00000 -1.70354 0.23518
|
|
213 7PZ 0.46405 -0.22335 0.00000 -0.07281 0.94669
|
|
214 8D 0 -0.34139 0.28168 0.00000 -0.24352 -0.25858
|
|
215 8D+1 0.00000 0.00000 -0.06838 0.00000 0.00000
|
|
216 8D-1 -0.04258 0.29368 0.00000 -0.10898 -0.16383
|
|
217 8D+2 -0.17062 -0.02506 0.00000 -0.24792 -0.02640
|
|
218 8D-2 0.00000 0.00000 -0.29054 0.00000 0.00000
|
|
219 9D 0 0.47253 -0.61790 0.00000 0.39212 0.77516
|
|
220 9D+1 0.00000 0.00000 -0.13815 0.00000 0.00000
|
|
221 9D-1 0.52191 -0.43974 0.00000 0.30914 0.70001
|
|
222 9D+2 0.06200 0.03070 0.00000 0.29945 0.48534
|
|
223 9D-2 0.00000 0.00000 0.42447 0.00000 0.00000
|
|
224 10F 0 -0.13375 -0.05367 0.00000 -0.09201 -0.01744
|
|
225 10F+1 0.00000 0.00000 -0.09274 0.00000 0.00000
|
|
226 10F-1 0.19770 -0.15824 0.00000 0.02589 0.41527
|
|
227 10F+2 -0.25064 0.09509 0.00000 -0.27697 -0.05925
|
|
228 10F-2 0.00000 0.00000 -0.17708 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 -0.17124 0.00000 0.00000
|
|
230 10F-3 -0.09850 0.13662 0.00000 -0.13677 0.29709
|
|
231 7 H 1S 0.22350 -0.11340 0.34501 -0.19919 0.02765
|
|
232 2S -1.09111 0.25885 -1.18047 0.68154 0.06921
|
|
233 3S -0.79571 1.73733 -3.81254 2.20117 -0.94216
|
|
234 4S -0.01456 0.15843 -0.18951 0.10941 -0.16418
|
|
235 5PX 0.00922 -0.16356 0.04728 -0.13586 0.08592
|
|
236 5PY -0.00532 0.09443 -0.13586 -0.10961 0.36160
|
|
237 5PZ -0.26825 0.46404 -0.20656 0.11925 0.29871
|
|
238 6PX -0.20101 0.37610 -0.55537 0.40875 -0.11566
|
|
239 6PY 0.11605 -0.21714 0.40875 -0.08339 -0.64713
|
|
240 6PZ 0.30988 -0.68086 0.13321 -0.07691 -0.56451
|
|
241 7PX -0.37565 0.61953 -1.14623 0.96530 -0.33302
|
|
242 7PY 0.21688 -0.35769 0.96530 -0.03160 -0.34163
|
|
243 7PZ 0.46405 -0.22335 -0.06306 0.03641 -0.47335
|
|
244 8D 0 -0.34139 0.28168 -0.21089 0.12176 0.12929
|
|
245 8D+1 -0.03688 0.25433 -0.09883 0.01758 0.13167
|
|
246 8D-1 0.02129 -0.14684 0.01758 -0.07853 0.06423
|
|
247 8D+2 0.08531 0.01253 -0.01846 -0.27989 0.21681
|
|
248 8D-2 -0.14776 -0.02171 -0.25858 -0.01846 0.14041
|
|
249 9D 0 0.47253 -0.61790 0.33959 -0.19606 -0.38758
|
|
250 9D+1 0.45199 -0.38082 0.19732 -0.19368 -0.38381
|
|
251 9D-1 -0.26095 0.21987 -0.19368 -0.02633 0.03524
|
|
252 9D+2 -0.03100 -0.01535 0.05413 0.39322 -0.45127
|
|
253 9D-2 0.05369 0.02659 0.33071 0.05413 -0.54075
|
|
254 10F 0 -0.13375 -0.05367 -0.07969 0.04601 0.00872
|
|
255 10F+1 0.17121 -0.13704 -0.00377 -0.05137 -0.11245
|
|
256 10F-1 -0.09885 0.07912 -0.05137 -0.06308 0.22049
|
|
257 10F+2 0.12532 -0.04754 0.04325 -0.20206 -0.08803
|
|
258 10F-2 -0.21706 0.08235 -0.25200 0.04325 -0.01662
|
|
259 10F+3 0.00000 0.00000 0.08562 0.14830 -0.19904
|
|
260 10F-3 -0.09850 0.13662 -0.11845 0.06839 -0.14854
|
|
261 8 H 1S 0.22350 -0.11340 -0.34501 -0.19919 0.02765
|
|
262 2S -1.09111 0.25885 1.18047 0.68154 0.06921
|
|
263 3S -0.79571 1.73733 3.81254 2.20117 -0.94216
|
|
264 4S -0.01456 0.15843 0.18951 0.10941 -0.16418
|
|
265 5PX -0.00922 0.16356 0.04728 0.13586 -0.08592
|
|
266 5PY -0.00532 0.09443 0.13586 -0.10961 0.36160
|
|
267 5PZ -0.26825 0.46404 0.20656 0.11925 0.29871
|
|
268 6PX 0.20101 -0.37610 -0.55537 -0.40875 0.11566
|
|
269 6PY 0.11605 -0.21714 -0.40875 -0.08339 -0.64713
|
|
270 6PZ 0.30988 -0.68086 -0.13321 -0.07691 -0.56451
|
|
271 7PX 0.37565 -0.61953 -1.14623 -0.96530 0.33302
|
|
272 7PY 0.21688 -0.35769 -0.96530 -0.03160 -0.34163
|
|
273 7PZ 0.46405 -0.22335 0.06306 0.03641 -0.47335
|
|
274 8D 0 -0.34139 0.28168 0.21089 0.12176 0.12929
|
|
275 8D+1 0.03688 -0.25433 -0.09883 -0.01758 -0.13167
|
|
276 8D-1 0.02129 -0.14684 -0.01758 -0.07853 0.06423
|
|
277 8D+2 0.08531 0.01253 0.01846 -0.27989 0.21681
|
|
278 8D-2 0.14776 0.02171 -0.25858 0.01846 -0.14041
|
|
279 9D 0 0.47253 -0.61790 -0.33959 -0.19606 -0.38758
|
|
280 9D+1 -0.45199 0.38082 0.19732 0.19368 0.38381
|
|
281 9D-1 -0.26095 0.21987 0.19368 -0.02633 0.03524
|
|
282 9D+2 -0.03100 -0.01535 -0.05413 0.39322 -0.45127
|
|
283 9D-2 -0.05369 -0.02659 0.33071 -0.05413 0.54075
|
|
284 10F 0 -0.13375 -0.05367 0.07969 0.04601 0.00872
|
|
285 10F+1 -0.17121 0.13704 -0.00377 0.05137 0.11245
|
|
286 10F-1 -0.09885 0.07912 0.05137 -0.06308 0.22049
|
|
287 10F+2 0.12532 -0.04754 -0.04325 -0.20206 -0.08803
|
|
288 10F-2 0.21706 -0.08235 -0.25200 -0.04325 0.01662
|
|
289 10F+3 0.00000 0.00000 0.08562 -0.14830 0.19904
|
|
290 10F-3 -0.09850 0.13662 0.11845 0.06839 -0.14854
|
|
261 262 263 264 265
|
|
(EU)--V (A2G)--V (EU)--V (EU)--V (EG)--V
|
|
Eigenvalues -- 9.48871 9.52613 9.64517 9.64517 10.14692
|
|
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 -0.16157 0.00000 0.00000 0.06670 -0.42582
|
|
7 6PY 0.00000 0.00000 0.06670 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.03706 0.00000 0.00000 -0.68940 0.09827
|
|
10 7PY 0.00000 0.00000 -0.68940 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 2.82448 0.00000 0.00000 1.14523 2.02002
|
|
13 8PY 0.00000 0.00000 1.14523 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.60938 0.00000 0.00000 -0.06242 -0.04578
|
|
16 9PY 0.00000 0.00000 -0.06242 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 -0.15186 0.00000 0.00000 -0.27772 -0.25507
|
|
20 10D-1 0.00000 0.00000 -0.27772 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.07244 0.00000 0.00000
|
|
22 10D-2 0.23216 0.00000 0.00000 0.07244 -0.00756
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.45620 0.00000 0.00000 1.15732 1.07539
|
|
25 11D-1 0.00000 0.00000 1.15732 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.49726 0.00000 0.00000
|
|
27 11D-2 -0.02103 0.00000 0.00000 0.49726 1.60377
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 -0.06052 0.00000 0.00000 1.12928 0.41028
|
|
30 12D-1 0.00000 0.00000 1.12928 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.81458 0.00000 0.00000
|
|
32 12D-2 -0.43303 0.00000 0.00000 0.81458 0.10557
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.29470 0.00000 0.00000 0.10165 0.04557
|
|
35 13F-1 0.00000 0.00000 0.10165 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.07245 0.00000 0.00000
|
|
37 13F-2 0.16622 0.00000 0.00000 -0.07245 0.22389
|
|
38 13F+3 0.00000 0.32267 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 -0.69278 0.00000 0.00000 0.67626 0.35082
|
|
42 14F-1 0.00000 0.00000 0.67626 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.19339 0.00000 0.00000
|
|
44 14F-2 1.14028 0.00000 0.00000 -0.19339 0.24570
|
|
45 14F+3 0.00000 1.72777 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 -0.02146 0.00000 0.00000 -0.21077 -0.37371
|
|
49 15G-1 0.00000 0.00000 -0.21077 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.45196 0.00000 0.00000
|
|
51 15G-2 0.11724 0.00000 0.00000 0.45196 -0.10063
|
|
52 15G+3 0.00000 0.01003 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 -0.48219 0.00000 0.00000
|
|
55 15G-4 0.00838 0.00000 0.00000 0.48219 -0.63240
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56 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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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
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61 6PX -0.16157 0.00000 0.00000 0.06670 0.42582
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62 6PY 0.00000 0.00000 0.06670 0.00000 0.00000
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63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 7PX 0.03706 0.00000 0.00000 -0.68940 -0.09827
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65 7PY 0.00000 0.00000 -0.68940 0.00000 0.00000
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66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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67 8PX 2.82448 0.00000 0.00000 1.14523 -2.02002
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68 8PY 0.00000 0.00000 1.14523 0.00000 0.00000
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69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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70 9PX 0.60938 0.00000 0.00000 -0.06242 0.04578
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71 9PY 0.00000 0.00000 -0.06242 0.00000 0.00000
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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 0.15186 0.00000 0.00000 0.27772 -0.25507
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75 10D-1 0.00000 0.00000 0.27772 0.00000 0.00000
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76 10D+2 0.00000 0.00000 -0.07244 0.00000 0.00000
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77 10D-2 -0.23216 0.00000 0.00000 -0.07244 -0.00756
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78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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79 11D+1 0.45620 0.00000 0.00000 -1.15732 1.07539
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80 11D-1 0.00000 0.00000 -1.15732 0.00000 0.00000
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81 11D+2 0.00000 0.00000 -0.49726 0.00000 0.00000
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82 11D-2 0.02103 0.00000 0.00000 -0.49726 1.60377
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83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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84 12D+1 0.06052 0.00000 0.00000 -1.12928 0.41028
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85 12D-1 0.00000 0.00000 -1.12928 0.00000 0.00000
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86 12D+2 0.00000 0.00000 -0.81458 0.00000 0.00000
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87 12D-2 0.43303 0.00000 0.00000 -0.81458 0.10557
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88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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89 13F+1 -0.29470 0.00000 0.00000 0.10165 -0.04557
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90 13F-1 0.00000 0.00000 0.10165 0.00000 0.00000
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91 13F+2 0.00000 0.00000 -0.07245 0.00000 0.00000
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92 13F-2 0.16622 0.00000 0.00000 -0.07245 -0.22389
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93 13F+3 0.00000 -0.32267 0.00000 0.00000 0.00000
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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 0.00000 0.00000 0.00000
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96 14F+1 -0.69278 0.00000 0.00000 0.67626 -0.35082
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97 14F-1 0.00000 0.00000 0.67626 0.00000 0.00000
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98 14F+2 0.00000 0.00000 -0.19339 0.00000 0.00000
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99 14F-2 1.14028 0.00000 0.00000 -0.19339 -0.24570
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100 14F+3 0.00000 -1.72777 0.00000 0.00000 0.00000
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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 0.00000 0.00000 0.00000
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103 15G+1 0.02146 0.00000 0.00000 0.21077 -0.37371
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104 15G-1 0.00000 0.00000 0.21077 0.00000 0.00000
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105 15G+2 0.00000 0.00000 -0.45196 0.00000 0.00000
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|
106 15G-2 -0.11724 0.00000 0.00000 -0.45196 -0.10063
|
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107 15G+3 0.00000 0.01003 0.00000 0.00000 0.00000
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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 0.48219 0.00000 0.00000
|
|
110 15G-4 -0.00838 0.00000 0.00000 -0.48219 -0.63240
|
|
111 3 H 1S 0.00000 0.00000 0.11570 0.00000 0.00000
|
|
112 2S 0.00000 0.00000 -0.43620 0.00000 0.00000
|
|
113 3S 0.00000 0.00000 0.12189 0.00000 0.00000
|
|
114 4S 0.00000 0.00000 0.06792 0.00000 0.00000
|
|
115 5PX 0.41121 -0.63376 0.00000 0.27022 0.60000
|
|
116 5PY 0.00000 0.00000 -0.07043 0.00000 0.00000
|
|
117 5PZ 0.00000 0.00000 0.50904 0.00000 0.00000
|
|
118 6PX -0.71391 1.23178 0.00000 -0.25958 -1.52367
|
|
119 6PY 0.00000 0.00000 0.21787 0.00000 0.00000
|
|
120 6PZ 0.00000 0.00000 -0.85896 0.00000 0.00000
|
|
121 7PX -0.53389 0.48423 0.00000 -0.72446 -0.44528
|
|
122 7PY 0.00000 0.00000 0.12305 0.00000 0.00000
|
|
123 7PZ 0.00000 0.00000 -0.83664 0.00000 0.00000
|
|
124 8D 0 0.00000 0.00000 -0.01842 0.00000 0.00000
|
|
125 8D+1 -0.14025 0.06955 0.00000 -0.21199 0.23311
|
|
126 8D-1 0.00000 0.00000 -0.25897 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00000 -0.12738 0.00000 0.00000
|
|
128 8D-2 -0.29787 0.27733 0.00000 -0.33945 0.31269
|
|
129 9D 0 0.00000 0.00000 0.47030 0.00000 0.00000
|
|
130 9D+1 0.18635 -0.50783 0.00000 -0.14977 0.20226
|
|
131 9D-1 0.00000 0.00000 0.74944 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00000 -0.01745 0.00000 0.00000
|
|
133 9D-2 0.76348 -0.85761 0.00000 0.59648 0.92569
|
|
134 10F 0 0.00000 0.00000 -0.02445 0.00000 0.00000
|
|
135 10F+1 0.15557 0.10096 0.00000 0.19472 0.05686
|
|
136 10F-1 0.00000 0.00000 -0.27785 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.24196 0.00000 0.00000
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|
138 10F-2 -0.09762 0.26766 0.00000 0.27691 -0.30538
|
|
139 10F+3 0.22983 -0.26100 0.00000 0.22675 0.50756
|
|
140 10F-3 0.00000 0.00000 0.18775 0.00000 0.00000
|
|
141 4 H 1S -0.04789 0.00000 -0.05785 -0.10020 0.12651
|
|
142 2S -0.11988 0.00000 0.21810 0.37776 0.24935
|
|
143 3S 1.63188 0.00000 -0.06095 -0.10556 0.18343
|
|
144 4S 0.28438 0.00000 -0.03396 -0.05882 -0.03089
|
|
145 5PX 0.26239 0.31688 -0.14751 0.01473 0.43669
|
|
146 5PY -0.08592 -0.54885 0.18506 -0.14751 -0.09428
|
|
147 5PZ 0.51739 0.00000 -0.25452 -0.44084 -0.35558
|
|
148 6PX -0.51358 -0.61589 0.20674 0.09851 -0.56381
|
|
149 6PY 0.11566 1.06675 -0.14022 0.20674 0.55418
|
|
150 6PZ -0.97776 0.00000 0.42948 0.74388 0.54247
|
|
151 7PX 0.04291 -0.24212 0.36698 -0.08883 -0.14027
|
|
152 7PY 0.33302 0.41936 -0.51259 0.36698 0.17610
|
|
153 7PZ -0.81986 0.00000 0.41832 0.72455 0.18739
|
|
154 8D 0 -0.22394 0.00000 0.00921 0.01595 -0.04255
|
|
155 8D+1 0.08781 -0.03477 -0.02034 -0.24722 -0.05684
|
|
156 8D-1 0.13167 0.06023 -0.22374 -0.02034 -0.16741
|
|
157 8D+2 0.14041 0.24018 -0.28643 0.09183 -0.04977
|
|
158 8D-2 -0.05467 -0.13867 0.09183 -0.18040 0.22649
|
|
159 9D 0 0.67131 0.00000 -0.23515 -0.40729 -0.06837
|
|
160 9D+1 -0.47842 0.25391 0.38937 0.52464 0.48679
|
|
161 9D-1 -0.38381 -0.43979 0.07503 0.38937 0.16428
|
|
162 9D+2 -0.54075 -0.74271 0.44300 -0.26584 -0.52364
|
|
163 9D-2 -0.17314 0.42881 -0.26584 0.13603 0.01871
|
|
164 10F 0 0.01510 0.00000 0.01223 0.02118 -0.11725
|
|
165 10F+1 0.35034 -0.05048 -0.20463 -0.15971 -0.08025
|
|
166 10F-1 0.11245 0.08744 0.07658 -0.20463 -0.07916
|
|
167 10F+2 0.01662 0.23180 0.26818 -0.01513 0.19571
|
|
168 10F-2 -0.06884 -0.13383 -0.01513 0.25070 0.03359
|
|
169 10F+3 -0.11491 -0.26100 0.19637 -0.11338 -0.25378
|
|
170 10F-3 -0.25729 0.00000 -0.09387 -0.16260 -0.07947
|
|
171 5 H 1S 0.04789 0.00000 -0.05785 0.10020 -0.12651
|
|
172 2S 0.11988 0.00000 0.21810 -0.37776 -0.24935
|
|
173 3S -1.63188 0.00000 -0.06095 0.10556 -0.18343
|
|
174 4S -0.28438 0.00000 -0.03396 0.05882 0.03089
|
|
175 5PX 0.26239 0.31688 0.14751 0.01473 0.43669
|
|
176 5PY 0.08592 0.54885 0.18506 0.14751 0.09428
|
|
177 5PZ -0.51739 0.00000 -0.25452 0.44084 0.35558
|
|
178 6PX -0.51358 -0.61589 -0.20674 0.09851 -0.56381
|
|
179 6PY -0.11566 -1.06675 -0.14022 -0.20674 -0.55418
|
|
180 6PZ 0.97776 0.00000 0.42948 -0.74388 -0.54247
|
|
181 7PX 0.04291 -0.24212 -0.36698 -0.08883 -0.14027
|
|
182 7PY -0.33302 -0.41936 -0.51259 -0.36698 -0.17610
|
|
183 7PZ 0.81986 0.00000 0.41832 -0.72455 -0.18739
|
|
184 8D 0 0.22394 0.00000 0.00921 -0.01595 0.04255
|
|
185 8D+1 0.08781 -0.03477 0.02034 -0.24722 -0.05684
|
|
186 8D-1 -0.13167 -0.06023 -0.22374 0.02034 0.16741
|
|
187 8D+2 -0.14041 -0.24018 -0.28643 -0.09183 0.04977
|
|
188 8D-2 -0.05467 -0.13867 -0.09183 -0.18040 0.22649
|
|
189 9D 0 -0.67131 0.00000 -0.23515 0.40729 0.06837
|
|
190 9D+1 -0.47842 0.25391 -0.38937 0.52464 0.48679
|
|
191 9D-1 0.38381 0.43979 0.07503 -0.38937 -0.16428
|
|
192 9D+2 0.54075 0.74271 0.44300 0.26584 0.52364
|
|
193 9D-2 -0.17314 0.42881 0.26584 0.13603 0.01871
|
|
194 10F 0 -0.01510 0.00000 0.01223 -0.02118 0.11725
|
|
195 10F+1 0.35034 -0.05048 0.20463 -0.15971 -0.08025
|
|
196 10F-1 -0.11245 -0.08744 0.07658 0.20463 0.07916
|
|
197 10F+2 -0.01662 -0.23180 0.26818 0.01513 -0.19571
|
|
198 10F-2 -0.06884 -0.13383 0.01513 0.25070 0.03359
|
|
199 10F+3 -0.11491 -0.26100 -0.19637 -0.11338 -0.25378
|
|
200 10F-3 0.25729 0.00000 -0.09387 0.16260 0.07947
|
|
201 6 H 1S 0.00000 0.00000 -0.11570 0.00000 0.00000
|
|
202 2S 0.00000 0.00000 0.43620 0.00000 0.00000
|
|
203 3S 0.00000 0.00000 -0.12189 0.00000 0.00000
|
|
204 4S 0.00000 0.00000 -0.06792 0.00000 0.00000
|
|
205 5PX 0.41121 0.63376 0.00000 0.27022 -0.60000
|
|
206 5PY 0.00000 0.00000 -0.07043 0.00000 0.00000
|
|
207 5PZ 0.00000 0.00000 0.50904 0.00000 0.00000
|
|
208 6PX -0.71391 -1.23178 0.00000 -0.25958 1.52367
|
|
209 6PY 0.00000 0.00000 0.21787 0.00000 0.00000
|
|
210 6PZ 0.00000 0.00000 -0.85896 0.00000 0.00000
|
|
211 7PX -0.53389 -0.48423 0.00000 -0.72446 0.44528
|
|
212 7PY 0.00000 0.00000 0.12305 0.00000 0.00000
|
|
213 7PZ 0.00000 0.00000 -0.83664 0.00000 0.00000
|
|
214 8D 0 0.00000 0.00000 0.01842 0.00000 0.00000
|
|
215 8D+1 0.14025 0.06955 0.00000 0.21199 0.23311
|
|
216 8D-1 0.00000 0.00000 0.25897 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.12738 0.00000 0.00000
|
|
218 8D-2 0.29787 0.27733 0.00000 0.33945 0.31269
|
|
219 9D 0 0.00000 0.00000 -0.47030 0.00000 0.00000
|
|
220 9D+1 -0.18635 -0.50783 0.00000 0.14977 0.20226
|
|
221 9D-1 0.00000 0.00000 -0.74944 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.01745 0.00000 0.00000
|
|
223 9D-2 -0.76348 -0.85761 0.00000 -0.59648 0.92569
|
|
224 10F 0 0.00000 0.00000 -0.02445 0.00000 0.00000
|
|
225 10F+1 0.15557 -0.10096 0.00000 0.19472 -0.05686
|
|
226 10F-1 0.00000 0.00000 -0.27785 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.24196 0.00000 0.00000
|
|
228 10F-2 -0.09762 -0.26766 0.00000 0.27691 0.30538
|
|
229 10F+3 0.22983 0.26100 0.00000 0.22675 -0.50756
|
|
230 10F-3 0.00000 0.00000 0.18775 0.00000 0.00000
|
|
231 7 H 1S -0.04789 0.00000 0.05785 -0.10020 -0.12651
|
|
232 2S -0.11988 0.00000 -0.21810 0.37776 -0.24935
|
|
233 3S 1.63188 0.00000 0.06095 -0.10556 -0.18343
|
|
234 4S 0.28438 0.00000 0.03396 -0.05882 0.03089
|
|
235 5PX 0.26239 -0.31688 0.14751 0.01473 -0.43669
|
|
236 5PY 0.08592 -0.54885 0.18506 0.14751 -0.09428
|
|
237 5PZ -0.51739 0.00000 -0.25452 0.44084 -0.35558
|
|
238 6PX -0.51358 0.61589 -0.20674 0.09851 0.56381
|
|
239 6PY -0.11566 1.06675 -0.14022 -0.20674 0.55418
|
|
240 6PZ 0.97776 0.00000 0.42948 -0.74388 0.54247
|
|
241 7PX 0.04291 0.24212 -0.36698 -0.08883 0.14027
|
|
242 7PY -0.33302 0.41936 -0.51259 -0.36698 0.17610
|
|
243 7PZ 0.81986 0.00000 0.41832 -0.72455 0.18739
|
|
244 8D 0 -0.22394 0.00000 -0.00921 0.01595 0.04255
|
|
245 8D+1 -0.08781 -0.03477 -0.02034 0.24722 -0.05684
|
|
246 8D-1 0.13167 -0.06023 0.22374 -0.02034 0.16741
|
|
247 8D+2 0.14041 -0.24018 0.28643 0.09183 0.04977
|
|
248 8D-2 0.05467 -0.13867 0.09183 0.18040 0.22649
|
|
249 9D 0 0.67131 0.00000 0.23515 -0.40729 0.06837
|
|
250 9D+1 0.47842 0.25391 0.38937 -0.52464 0.48679
|
|
251 9D-1 -0.38381 0.43979 -0.07503 0.38937 -0.16428
|
|
252 9D+2 -0.54075 0.74271 -0.44300 -0.26584 0.52364
|
|
253 9D-2 0.17314 0.42881 -0.26584 -0.13603 0.01871
|
|
254 10F 0 -0.01510 0.00000 0.01223 -0.02118 -0.11725
|
|
255 10F+1 0.35034 0.05048 0.20463 -0.15971 0.08025
|
|
256 10F-1 -0.11245 0.08744 0.07658 0.20463 -0.07916
|
|
257 10F+2 -0.01662 0.23180 0.26818 0.01513 0.19571
|
|
258 10F-2 -0.06884 0.13383 0.01513 0.25070 -0.03359
|
|
259 10F+3 -0.11491 0.26100 -0.19637 -0.11338 0.25378
|
|
260 10F-3 0.25729 0.00000 -0.09387 0.16260 -0.07947
|
|
261 8 H 1S 0.04789 0.00000 0.05785 0.10020 0.12651
|
|
262 2S 0.11988 0.00000 -0.21810 -0.37776 0.24935
|
|
263 3S -1.63188 0.00000 0.06095 0.10556 0.18343
|
|
264 4S -0.28438 0.00000 0.03396 0.05882 -0.03089
|
|
265 5PX 0.26239 -0.31688 -0.14751 0.01473 -0.43669
|
|
266 5PY -0.08592 0.54885 0.18506 -0.14751 0.09428
|
|
267 5PZ 0.51739 0.00000 -0.25452 -0.44084 0.35558
|
|
268 6PX -0.51358 0.61589 0.20674 0.09851 0.56381
|
|
269 6PY 0.11566 -1.06675 -0.14022 0.20674 -0.55418
|
|
270 6PZ -0.97776 0.00000 0.42948 0.74388 -0.54247
|
|
271 7PX 0.04291 0.24212 0.36698 -0.08883 0.14027
|
|
272 7PY 0.33302 -0.41936 -0.51259 0.36698 -0.17610
|
|
273 7PZ -0.81986 0.00000 0.41832 0.72455 -0.18739
|
|
274 8D 0 0.22394 0.00000 -0.00921 -0.01595 -0.04255
|
|
275 8D+1 -0.08781 -0.03477 0.02034 0.24722 -0.05684
|
|
276 8D-1 -0.13167 0.06023 0.22374 0.02034 -0.16741
|
|
277 8D+2 -0.14041 0.24018 0.28643 -0.09183 -0.04977
|
|
278 8D-2 0.05467 -0.13867 -0.09183 0.18040 0.22649
|
|
279 9D 0 -0.67131 0.00000 0.23515 0.40729 -0.06837
|
|
280 9D+1 0.47842 0.25391 -0.38937 -0.52464 0.48679
|
|
281 9D-1 0.38381 -0.43979 -0.07503 -0.38937 0.16428
|
|
282 9D+2 0.54075 -0.74271 -0.44300 0.26584 -0.52364
|
|
283 9D-2 0.17314 0.42881 0.26584 -0.13603 0.01871
|
|
284 10F 0 0.01510 0.00000 0.01223 0.02118 0.11725
|
|
285 10F+1 0.35034 0.05048 -0.20463 -0.15971 0.08025
|
|
286 10F-1 0.11245 -0.08744 0.07658 -0.20463 0.07916
|
|
287 10F+2 0.01662 -0.23180 0.26818 -0.01513 -0.19571
|
|
288 10F-2 -0.06884 0.13383 -0.01513 0.25070 -0.03359
|
|
289 10F+3 -0.11491 0.26100 0.19637 -0.11338 0.25378
|
|
290 10F-3 -0.25729 0.00000 -0.09387 -0.16260 0.07947
|
|
266 267 268 269 270
|
|
(EG)--V (A2U)--V (EU)--V (EU)--V (A1G)--V
|
|
Eigenvalues -- 10.14692 10.16025 10.24082 10.24082 10.38708
|
|
1 1 C 1S 0.00000 0.01932 0.00000 0.00000 -0.02757
|
|
2 2S 0.00000 -0.10893 0.00000 0.00000 0.09074
|
|
3 3S 0.00000 -1.08175 0.00000 0.00000 1.01064
|
|
4 4S 0.00000 -0.22548 0.00000 0.00000 0.11825
|
|
5 5S 0.00000 -0.71980 0.00000 0.00000 0.22910
|
|
6 6PX 0.00000 0.00000 0.00000 -0.32724 0.00000
|
|
7 6PY -0.42582 0.00000 -0.32724 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.37019 0.00000 0.00000 -0.53050
|
|
9 7PX 0.00000 0.00000 0.00000 -0.16891 0.00000
|
|
10 7PY 0.09827 0.00000 -0.16891 0.00000 0.00000
|
|
11 7PZ 0.00000 0.43633 0.00000 0.00000 1.55879
|
|
12 8PX 0.00000 0.00000 0.00000 1.67376 0.00000
|
|
13 8PY 2.02002 0.00000 1.67376 0.00000 0.00000
|
|
14 8PZ 0.00000 1.49283 0.00000 0.00000 1.23776
|
|
15 9PX 0.00000 0.00000 0.00000 0.06736 0.00000
|
|
16 9PY -0.04578 0.00000 0.06736 0.00000 0.00000
|
|
17 9PZ 0.00000 0.03599 0.00000 0.00000 0.08270
|
|
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272 7PY 0.34361 0.06369 -0.44252 0.17445 0.18093
|
|
273 7PZ -0.10819 -0.39455 0.19760 0.34224 0.22305
|
|
274 8D 0 -0.02457 -0.19785 0.08548 0.14805 0.14546
|
|
275 8D+1 -0.16741 0.14083 0.12788 -0.06340 -0.22364
|
|
276 8D-1 0.13646 0.08131 -0.21106 0.12788 -0.12912
|
|
277 8D+2 0.28396 0.10479 -0.23830 -0.02584 -0.05277
|
|
278 8D-2 -0.04977 0.18149 -0.02584 -0.26814 -0.09140
|
|
279 9D 0 -0.03947 -0.39957 0.03718 0.06440 0.63108
|
|
280 9D+1 0.16428 0.63263 -0.25665 -0.59293 -0.27366
|
|
281 9D-1 0.29710 0.36525 -0.29658 -0.25665 -0.15800
|
|
282 9D+2 0.62337 -0.03490 -0.67481 0.53451 -0.16349
|
|
283 9D-2 -0.52364 -0.06046 0.53451 -0.05760 -0.28318
|
|
284 10F 0 0.06770 0.16784 -0.12121 -0.20994 0.03177
|
|
285 10F+1 0.07916 0.35463 -0.08824 -0.13911 -0.39978
|
|
286 10F-1 -0.01115 0.20475 -0.03723 -0.08824 -0.23081
|
|
287 10F+2 0.19239 -0.12048 -0.16899 0.23572 0.05920
|
|
288 10F-2 -0.19571 -0.20868 0.23572 0.10320 0.10253
|
|
289 10F+3 -0.43956 0.00000 0.40752 -0.23528 0.00000
|
|
290 10F-3 0.04588 -0.03478 -0.00404 -0.00700 0.16046
|
|
271 272 273 274 275
|
|
(EG)--V (EG)--V (EU)--V (EU)--V (A2U)--V
|
|
Eigenvalues -- 10.45252 10.45252 10.46373 10.46373 10.62001
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.09251
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.14127
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.14770
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 9.03672
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 4.30401
|
|
6 6PX 0.12098 0.00000 0.08028 0.00000 0.00000
|
|
7 6PY 0.00000 -0.12098 0.00000 0.08028 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.24549
|
|
9 7PX 0.80790 0.00000 1.13327 0.00000 0.00000
|
|
10 7PY 0.00000 -0.80790 0.00000 1.13327 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 1.29751
|
|
12 8PX 0.15709 0.00000 -0.30723 0.00000 0.00000
|
|
13 8PY 0.00000 -0.15709 0.00000 -0.30723 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.81499
|
|
15 9PX 0.16115 0.00000 0.08895 0.00000 0.00000
|
|
16 9PY 0.00000 -0.16115 0.00000 0.08895 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.50901
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.30556
|
|
19 10D+1 0.02662 0.00000 0.22662 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.02662 0.00000 0.22662 0.00000
|
|
21 10D+2 0.00000 0.48671 0.00000 -0.57495 0.00000
|
|
22 10D-2 -0.48671 0.00000 -0.57495 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.42072
|
|
24 11D+1 1.18966 0.00000 0.52092 0.00000 0.00000
|
|
25 11D-1 0.00000 -1.18966 0.00000 0.52092 0.00000
|
|
26 11D+2 0.00000 -1.78855 0.00000 1.77689 0.00000
|
|
27 11D-2 1.78855 0.00000 1.77689 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.35786
|
|
29 12D+1 1.42744 0.00000 -0.23838 0.00000 0.00000
|
|
30 12D-1 0.00000 -1.42744 0.00000 -0.23838 0.00000
|
|
31 12D+2 0.00000 -0.82448 0.00000 1.27931 0.00000
|
|
32 12D-2 0.82448 0.00000 1.27931 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.02839
|
|
34 13F+1 0.54866 0.00000 0.24664 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.54866 0.00000 0.24664 0.00000
|
|
36 13F+2 0.00000 0.06325 0.00000 0.13777 0.00000
|
|
37 13F-2 -0.06325 0.00000 0.13777 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 0.06671
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.44995
|
|
41 14F+1 0.70329 0.00000 0.50487 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.70329 0.00000 0.50487 0.00000
|
|
43 14F+2 0.00000 -0.39603 0.00000 1.15941 0.00000
|
|
44 14F-2 0.39603 0.00000 1.15941 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 0.09912
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.25807
|
|
48 15G+1 0.17615 0.00000 0.25054 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.17615 0.00000 0.25054 0.00000
|
|
50 15G+2 0.00000 0.36430 0.00000 -0.23604 0.00000
|
|
51 15G-2 -0.36430 0.00000 -0.23604 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 0.18173
|
|
54 15G+4 0.00000 0.31042 0.00000 -0.15073 0.00000
|
|
55 15G-4 0.31042 0.00000 0.15073 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.09251
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 -0.14127
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 -0.14770
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 -9.03672
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 -4.30401
|
|
61 6PX -0.12098 0.00000 0.08028 0.00000 0.00000
|
|
62 6PY 0.00000 0.12098 0.00000 0.08028 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 -0.24549
|
|
64 7PX -0.80790 0.00000 1.13327 0.00000 0.00000
|
|
65 7PY 0.00000 0.80790 0.00000 1.13327 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 1.29751
|
|
67 8PX -0.15709 0.00000 -0.30723 0.00000 0.00000
|
|
68 8PY 0.00000 0.15709 0.00000 -0.30723 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.81499
|
|
70 9PX -0.16115 0.00000 0.08895 0.00000 0.00000
|
|
71 9PY 0.00000 0.16115 0.00000 0.08895 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 -0.50901
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.30556
|
|
74 10D+1 0.02662 0.00000 -0.22662 0.00000 0.00000
|
|
75 10D-1 0.00000 -0.02662 0.00000 -0.22662 0.00000
|
|
76 10D+2 0.00000 0.48671 0.00000 0.57495 0.00000
|
|
77 10D-2 -0.48671 0.00000 0.57495 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 -0.42072
|
|
79 11D+1 1.18966 0.00000 -0.52092 0.00000 0.00000
|
|
80 11D-1 0.00000 -1.18966 0.00000 -0.52092 0.00000
|
|
81 11D+2 0.00000 -1.78855 0.00000 -1.77689 0.00000
|
|
82 11D-2 1.78855 0.00000 -1.77689 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 -0.35786
|
|
84 12D+1 1.42744 0.00000 0.23838 0.00000 0.00000
|
|
85 12D-1 0.00000 -1.42744 0.00000 0.23838 0.00000
|
|
86 12D+2 0.00000 -0.82448 0.00000 -1.27931 0.00000
|
|
87 12D-2 0.82448 0.00000 -1.27931 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 -0.02839
|
|
89 13F+1 -0.54866 0.00000 0.24664 0.00000 0.00000
|
|
90 13F-1 0.00000 0.54866 0.00000 0.24664 0.00000
|
|
91 13F+2 0.00000 -0.06325 0.00000 0.13777 0.00000
|
|
92 13F-2 0.06325 0.00000 0.13777 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 0.06671
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 -0.44995
|
|
96 14F+1 -0.70329 0.00000 0.50487 0.00000 0.00000
|
|
97 14F-1 0.00000 0.70329 0.00000 0.50487 0.00000
|
|
98 14F+2 0.00000 0.39603 0.00000 1.15941 0.00000
|
|
99 14F-2 -0.39603 0.00000 1.15941 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 0.09912
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.25807
|
|
103 15G+1 0.17615 0.00000 -0.25054 0.00000 0.00000
|
|
104 15G-1 0.00000 -0.17615 0.00000 -0.25054 0.00000
|
|
105 15G+2 0.00000 0.36430 0.00000 0.23604 0.00000
|
|
106 15G-2 -0.36430 0.00000 0.23604 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 -0.18173
|
|
109 15G+4 0.00000 0.31042 0.00000 0.15073 0.00000
|
|
110 15G-4 0.31042 0.00000 -0.15073 0.00000 0.00000
|
|
111 3 H 1S 0.00000 -0.08412 0.00000 0.12968 0.44760
|
|
112 2S 0.00000 -0.96782 0.00000 1.39463 -0.53813
|
|
113 3S 0.00000 1.82241 0.00000 -0.62450 -3.17753
|
|
114 4S 0.00000 0.06717 0.00000 -0.06398 -0.16559
|
|
115 5PX 0.37625 0.00000 0.48144 0.00000 0.00000
|
|
116 5PY 0.00000 0.75467 0.00000 -0.87231 -0.71672
|
|
117 5PZ 0.00000 -0.21183 0.00000 -0.13855 -0.13073
|
|
118 6PX -0.74620 0.00000 -1.08703 0.00000 0.00000
|
|
119 6PY 0.00000 -0.86024 0.00000 0.74894 1.39664
|
|
120 6PZ 0.00000 1.02952 0.00000 -0.27616 0.13664
|
|
121 7PX -0.78279 0.00000 -0.60444 0.00000 0.00000
|
|
122 7PY 0.00000 -1.17541 0.00000 0.67259 1.28329
|
|
123 7PZ 0.00000 0.35824 0.00000 0.20472 0.33571
|
|
124 8D 0 0.00000 -0.08867 0.00000 -0.00761 0.04815
|
|
125 8D+1 -0.04217 0.00000 -0.01760 0.00000 0.00000
|
|
126 8D-1 0.00000 -0.39150 0.00000 0.32717 0.12758
|
|
127 8D+2 0.00000 0.10327 0.00000 -0.13115 -0.04465
|
|
128 8D-2 -0.08224 0.00000 0.05670 0.00000 0.00000
|
|
129 9D 0 0.00000 -0.75279 0.00000 0.41367 0.37186
|
|
130 9D+1 0.10198 0.00000 0.12525 0.00000 0.00000
|
|
131 9D-1 0.00000 -0.21377 0.00000 -0.25162 -0.28195
|
|
132 9D+2 0.00000 -0.76358 0.00000 0.68913 0.60794
|
|
133 9D-2 0.72772 0.00000 0.76423 0.00000 0.00000
|
|
134 10F 0 0.00000 0.01636 0.00000 -0.02663 -0.05683
|
|
135 10F+1 0.06694 0.00000 0.13101 0.00000 0.00000
|
|
136 10F-1 0.00000 0.48519 0.00000 -0.25291 -0.19331
|
|
137 10F+2 0.00000 -0.08429 0.00000 -0.09923 -0.08153
|
|
138 10F-2 -0.03972 0.00000 -0.07386 0.00000 0.00000
|
|
139 10F+3 0.28641 0.00000 0.34924 0.00000 0.00000
|
|
140 10F-3 0.00000 0.27812 0.00000 -0.25906 -0.14123
|
|
141 4 H 1S -0.07285 0.04206 -0.11231 -0.06484 0.44760
|
|
142 2S -0.83816 0.48391 -1.20779 -0.69732 -0.53813
|
|
143 3S 1.57825 -0.91120 0.54083 0.31225 -3.17753
|
|
144 4S 0.05817 -0.03358 0.05541 0.03199 -0.16559
|
|
145 5PX -0.47194 0.48970 -0.53387 -0.58619 0.62070
|
|
146 5PY -0.48970 -0.09352 -0.58619 0.14301 0.35836
|
|
147 5PZ -0.18345 0.10591 0.11999 0.06928 -0.13073
|
|
148 6PX 0.45863 -0.69561 0.28995 0.79500 -1.20952
|
|
149 6PY 0.69561 0.34459 0.79500 -0.62804 -0.69832
|
|
150 6PZ 0.89159 -0.51476 0.23917 0.13808 0.13664
|
|
151 7PX 0.68586 -0.84793 0.35333 0.55297 -1.11136
|
|
152 7PY 0.84793 0.29324 0.55297 -0.28518 -0.64164
|
|
153 7PZ 0.31025 -0.17912 -0.17729 -0.10236 0.33571
|
|
154 8D 0 -0.07679 0.04434 0.00659 0.00380 0.04815
|
|
155 8D+1 0.28308 -0.18778 0.24098 0.14929 -0.11049
|
|
156 8D-1 0.18778 -0.06625 0.14929 0.06860 -0.06379
|
|
157 8D+2 -0.00910 0.08750 -0.08134 0.00974 0.02232
|
|
158 8D-2 -0.09801 0.00910 -0.08419 -0.08134 0.03867
|
|
159 9D 0 -0.65194 0.37640 -0.35825 -0.20684 0.37186
|
|
160 9D+1 0.18583 -0.04841 -0.15740 -0.16319 0.24418
|
|
161 9D-1 0.04841 -0.12993 -0.16319 0.03103 0.14098
|
|
162 9D+2 0.01553 -0.73669 -0.03252 0.74546 -0.30397
|
|
163 9D-2 0.75462 -0.01553 0.70790 -0.03252 -0.52649
|
|
164 10F 0 0.01416 -0.00818 0.02306 0.01331 -0.05683
|
|
165 10F+1 -0.34715 0.23908 -0.15693 -0.16624 0.16741
|
|
166 10F-1 -0.23908 0.07109 -0.16624 0.03503 0.09666
|
|
167 10F+2 0.05370 0.00872 -0.01098 -0.08021 0.04076
|
|
168 10F-2 0.05329 -0.05370 -0.09289 -0.01098 0.07060
|
|
169 10F+3 -0.14321 -0.24804 -0.17462 0.30245 0.00000
|
|
170 10F-3 0.24086 -0.13906 0.22435 0.12953 -0.14123
|
|
171 5 H 1S 0.07285 0.04206 0.11231 -0.06484 0.44760
|
|
172 2S 0.83816 0.48391 1.20779 -0.69732 -0.53813
|
|
173 3S -1.57825 -0.91120 -0.54083 0.31225 -3.17753
|
|
174 4S -0.05817 -0.03358 -0.05541 0.03199 -0.16559
|
|
175 5PX -0.47194 -0.48970 -0.53387 0.58619 -0.62070
|
|
176 5PY 0.48970 -0.09352 0.58619 0.14301 0.35836
|
|
177 5PZ 0.18345 0.10591 -0.11999 0.06928 -0.13073
|
|
178 6PX 0.45863 0.69561 0.28995 -0.79500 1.20952
|
|
179 6PY -0.69561 0.34459 -0.79500 -0.62804 -0.69832
|
|
180 6PZ -0.89159 -0.51476 -0.23917 0.13808 0.13664
|
|
181 7PX 0.68586 0.84793 0.35333 -0.55297 1.11136
|
|
182 7PY -0.84793 0.29324 -0.55297 -0.28518 -0.64164
|
|
183 7PZ -0.31025 -0.17912 0.17729 -0.10236 0.33571
|
|
184 8D 0 0.07679 0.04434 -0.00659 0.00380 0.04815
|
|
185 8D+1 0.28308 0.18778 0.24098 -0.14929 0.11049
|
|
186 8D-1 -0.18778 -0.06625 -0.14929 0.06860 -0.06379
|
|
187 8D+2 0.00910 0.08750 0.08134 0.00974 0.02232
|
|
188 8D-2 -0.09801 -0.00910 -0.08419 0.08134 -0.03867
|
|
189 9D 0 0.65194 0.37640 0.35825 -0.20684 0.37186
|
|
190 9D+1 0.18583 0.04841 -0.15740 0.16319 -0.24418
|
|
191 9D-1 -0.04841 -0.12993 0.16319 0.03103 0.14098
|
|
192 9D+2 -0.01553 -0.73669 0.03252 0.74546 -0.30397
|
|
193 9D-2 0.75462 0.01553 0.70790 0.03252 0.52649
|
|
194 10F 0 -0.01416 -0.00818 -0.02306 0.01331 -0.05683
|
|
195 10F+1 -0.34715 -0.23908 -0.15693 0.16624 -0.16741
|
|
196 10F-1 0.23908 0.07109 0.16624 0.03503 0.09666
|
|
197 10F+2 -0.05370 0.00872 0.01098 -0.08021 0.04076
|
|
198 10F-2 0.05329 0.05370 -0.09289 0.01098 -0.07060
|
|
199 10F+3 -0.14321 0.24804 -0.17462 -0.30245 0.00000
|
|
200 10F-3 -0.24086 -0.13906 -0.22435 0.12953 -0.14123
|
|
201 6 H 1S 0.00000 -0.08412 0.00000 -0.12968 -0.44760
|
|
202 2S 0.00000 -0.96782 0.00000 -1.39463 0.53813
|
|
203 3S 0.00000 1.82241 0.00000 0.62450 3.17753
|
|
204 4S 0.00000 0.06717 0.00000 0.06398 0.16559
|
|
205 5PX -0.37625 0.00000 0.48144 0.00000 0.00000
|
|
206 5PY 0.00000 -0.75467 0.00000 -0.87231 -0.71672
|
|
207 5PZ 0.00000 0.21183 0.00000 -0.13855 -0.13073
|
|
208 6PX 0.74620 0.00000 -1.08703 0.00000 0.00000
|
|
209 6PY 0.00000 0.86024 0.00000 0.74894 1.39664
|
|
210 6PZ 0.00000 -1.02952 0.00000 -0.27616 0.13664
|
|
211 7PX 0.78279 0.00000 -0.60444 0.00000 0.00000
|
|
212 7PY 0.00000 1.17541 0.00000 0.67259 1.28329
|
|
213 7PZ 0.00000 -0.35824 0.00000 0.20472 0.33571
|
|
214 8D 0 0.00000 -0.08867 0.00000 0.00761 -0.04815
|
|
215 8D+1 -0.04217 0.00000 0.01760 0.00000 0.00000
|
|
216 8D-1 0.00000 -0.39150 0.00000 -0.32717 -0.12758
|
|
217 8D+2 0.00000 0.10327 0.00000 0.13115 0.04465
|
|
218 8D-2 -0.08224 0.00000 -0.05670 0.00000 0.00000
|
|
219 9D 0 0.00000 -0.75279 0.00000 -0.41367 -0.37186
|
|
220 9D+1 0.10198 0.00000 -0.12525 0.00000 0.00000
|
|
221 9D-1 0.00000 -0.21377 0.00000 0.25162 0.28195
|
|
222 9D+2 0.00000 -0.76358 0.00000 -0.68913 -0.60794
|
|
223 9D-2 0.72772 0.00000 -0.76423 0.00000 0.00000
|
|
224 10F 0 0.00000 -0.01636 0.00000 -0.02663 -0.05683
|
|
225 10F+1 -0.06694 0.00000 0.13101 0.00000 0.00000
|
|
226 10F-1 0.00000 -0.48519 0.00000 -0.25291 -0.19331
|
|
227 10F+2 0.00000 0.08429 0.00000 -0.09923 -0.08153
|
|
228 10F-2 0.03972 0.00000 -0.07386 0.00000 0.00000
|
|
229 10F+3 -0.28641 0.00000 0.34924 0.00000 0.00000
|
|
230 10F-3 0.00000 -0.27812 0.00000 -0.25906 -0.14123
|
|
231 7 H 1S 0.07285 0.04206 -0.11231 0.06484 -0.44760
|
|
232 2S 0.83816 0.48391 -1.20779 0.69732 0.53813
|
|
233 3S -1.57825 -0.91120 0.54083 -0.31225 3.17753
|
|
234 4S -0.05817 -0.03358 0.05541 -0.03199 0.16559
|
|
235 5PX 0.47194 0.48970 -0.53387 0.58619 -0.62070
|
|
236 5PY -0.48970 0.09352 0.58619 0.14301 0.35836
|
|
237 5PZ -0.18345 -0.10591 -0.11999 0.06928 -0.13073
|
|
238 6PX -0.45863 -0.69561 0.28995 -0.79500 1.20952
|
|
239 6PY 0.69561 -0.34459 -0.79500 -0.62804 -0.69832
|
|
240 6PZ 0.89159 0.51476 -0.23917 0.13808 0.13664
|
|
241 7PX -0.68586 -0.84793 0.35333 -0.55297 1.11136
|
|
242 7PY 0.84793 -0.29324 -0.55297 -0.28518 -0.64164
|
|
243 7PZ 0.31025 0.17912 0.17729 -0.10236 0.33571
|
|
244 8D 0 0.07679 0.04434 0.00659 -0.00380 -0.04815
|
|
245 8D+1 0.28308 0.18778 -0.24098 0.14929 -0.11049
|
|
246 8D-1 -0.18778 -0.06625 0.14929 -0.06860 0.06379
|
|
247 8D+2 0.00910 0.08750 -0.08134 -0.00974 -0.02232
|
|
248 8D-2 -0.09801 -0.00910 0.08419 -0.08134 0.03867
|
|
249 9D 0 0.65194 0.37640 -0.35825 0.20684 -0.37186
|
|
250 9D+1 0.18583 0.04841 0.15740 -0.16319 0.24418
|
|
251 9D-1 -0.04841 -0.12993 -0.16319 -0.03103 -0.14098
|
|
252 9D+2 -0.01553 -0.73669 -0.03252 -0.74546 0.30397
|
|
253 9D-2 0.75462 0.01553 -0.70790 -0.03252 -0.52649
|
|
254 10F 0 0.01416 0.00818 -0.02306 0.01331 -0.05683
|
|
255 10F+1 0.34715 0.23908 -0.15693 0.16624 -0.16741
|
|
256 10F-1 -0.23908 -0.07109 0.16624 0.03503 0.09666
|
|
257 10F+2 0.05370 -0.00872 0.01098 -0.08021 0.04076
|
|
258 10F-2 -0.05329 -0.05370 -0.09289 0.01098 -0.07060
|
|
259 10F+3 0.14321 -0.24804 -0.17462 -0.30245 0.00000
|
|
260 10F-3 0.24086 0.13906 -0.22435 0.12953 -0.14123
|
|
261 8 H 1S -0.07285 0.04206 0.11231 0.06484 -0.44760
|
|
262 2S -0.83816 0.48391 1.20779 0.69732 0.53813
|
|
263 3S 1.57825 -0.91120 -0.54083 -0.31225 3.17753
|
|
264 4S 0.05817 -0.03358 -0.05541 -0.03199 0.16559
|
|
265 5PX 0.47194 -0.48970 -0.53387 -0.58619 0.62070
|
|
266 5PY 0.48970 0.09352 -0.58619 0.14301 0.35836
|
|
267 5PZ 0.18345 -0.10591 0.11999 0.06928 -0.13073
|
|
268 6PX -0.45863 0.69561 0.28995 0.79500 -1.20952
|
|
269 6PY -0.69561 -0.34459 0.79500 -0.62804 -0.69832
|
|
270 6PZ -0.89159 0.51476 0.23917 0.13808 0.13664
|
|
271 7PX -0.68586 0.84793 0.35333 0.55297 -1.11136
|
|
272 7PY -0.84793 -0.29324 0.55297 -0.28518 -0.64164
|
|
273 7PZ -0.31025 0.17912 -0.17729 -0.10236 0.33571
|
|
274 8D 0 -0.07679 0.04434 -0.00659 -0.00380 -0.04815
|
|
275 8D+1 0.28308 -0.18778 -0.24098 -0.14929 0.11049
|
|
276 8D-1 0.18778 -0.06625 -0.14929 -0.06860 0.06379
|
|
277 8D+2 -0.00910 0.08750 0.08134 -0.00974 -0.02232
|
|
278 8D-2 -0.09801 0.00910 0.08419 0.08134 -0.03867
|
|
279 9D 0 -0.65194 0.37640 0.35825 0.20684 -0.37186
|
|
280 9D+1 0.18583 -0.04841 0.15740 0.16319 -0.24418
|
|
281 9D-1 0.04841 -0.12993 0.16319 -0.03103 -0.14098
|
|
282 9D+2 0.01553 -0.73669 0.03252 -0.74546 0.30397
|
|
283 9D-2 0.75462 -0.01553 -0.70790 0.03252 0.52649
|
|
284 10F 0 -0.01416 0.00818 0.02306 0.01331 -0.05683
|
|
285 10F+1 0.34715 -0.23908 -0.15693 -0.16624 0.16741
|
|
286 10F-1 0.23908 -0.07109 -0.16624 0.03503 0.09666
|
|
287 10F+2 -0.05370 -0.00872 -0.01098 -0.08021 0.04076
|
|
288 10F-2 -0.05329 0.05370 -0.09289 -0.01098 0.07060
|
|
289 10F+3 0.14321 0.24804 -0.17462 0.30245 0.00000
|
|
290 10F-3 -0.24086 0.13906 0.22435 0.12953 -0.14123
|
|
276 277 278 279 280
|
|
(A1G)--V (EG)--V (EG)--V (A1U)--V (EU)--V
|
|
Eigenvalues -- 10.72113 10.74740 10.74740 10.75685 10.87304
|
|
1 1 C 1S -0.05278 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.17098 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 1.00321 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 5.59425 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 2.89430 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.17088 0.00000 0.00000 -0.29293
|
|
7 6PY 0.00000 0.00000 0.17088 0.00000 0.00000
|
|
8 6PZ 0.10837 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 1.53408 0.00000 0.00000 0.79931
|
|
10 7PY 0.00000 0.00000 -1.53408 0.00000 0.00000
|
|
11 7PZ 0.63485 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.57815 0.00000 0.00000 1.38371
|
|
13 8PY 0.00000 0.00000 -0.57815 0.00000 0.00000
|
|
14 8PZ 0.45505 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.09346 0.00000 0.00000 0.27995
|
|
16 9PY 0.00000 0.00000 -0.09346 0.00000 0.00000
|
|
17 9PZ 0.03719 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.15955 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.33011 0.00000 0.00000 0.24172
|
|
20 10D-1 0.00000 0.00000 -0.33011 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.48872 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.48872 0.00000 0.00000 -0.23745
|
|
23 11D 0 -0.82637 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.65708 0.00000 0.00000 -1.09635
|
|
25 11D-1 0.00000 0.00000 0.65708 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.96550 0.00000 0.00000
|
|
27 11D-2 0.00000 0.96550 0.00000 0.00000 0.87011
|
|
28 12D 0 -0.18507 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 1.11517 0.00000 0.00000 0.19033
|
|
30 12D-1 0.00000 0.00000 -1.11517 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.42942 0.00000 0.00000
|
|
32 12D-2 0.00000 0.42942 0.00000 0.00000 -0.28517
|
|
33 13F 0 0.17075 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.46580 0.00000 0.00000 -0.46507
|
|
35 13F-1 0.00000 0.00000 0.46580 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.50068 0.00000 0.00000
|
|
37 13F-2 0.00000 0.50068 0.00000 0.00000 0.40918
|
|
38 13F+3 0.00000 0.00000 0.00000 0.92719 0.00000
|
|
39 13F-3 -0.06103 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.03324 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.73171 0.00000 0.00000 -1.05028
|
|
42 14F-1 0.00000 0.00000 0.73171 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -1.00533 0.00000 0.00000
|
|
44 14F-2 0.00000 1.00533 0.00000 0.00000 1.38992
|
|
45 14F+3 0.00000 0.00000 0.00000 1.08345 0.00000
|
|
46 14F-3 -0.02135 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.35949 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.24955 0.00000 0.00000 -0.10960
|
|
49 15G-1 0.00000 0.00000 -0.24955 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.47115 0.00000 0.00000
|
|
51 15G-2 0.00000 0.47115 0.00000 0.00000 0.84740
|
|
52 15G+3 0.00000 0.00000 0.00000 0.80351 0.00000
|
|
53 15G-3 0.57788 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.30003 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.30003 0.00000 0.00000 -0.52814
|
|
56 2 C 1S -0.05278 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.17098 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 1.00321 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 5.59425 0.00000 0.00000 0.00000 0.00000
|
|
60 5S 2.89430 0.00000 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.17088 0.00000 0.00000 -0.29293
|
|
62 6PY 0.00000 0.00000 -0.17088 0.00000 0.00000
|
|
63 6PZ -0.10837 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 -1.53408 0.00000 0.00000 0.79931
|
|
65 7PY 0.00000 0.00000 1.53408 0.00000 0.00000
|
|
66 7PZ -0.63485 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 -0.57815 0.00000 0.00000 1.38371
|
|
68 8PY 0.00000 0.00000 0.57815 0.00000 0.00000
|
|
69 8PZ -0.45505 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 -0.09346 0.00000 0.00000 0.27995
|
|
71 9PY 0.00000 0.00000 0.09346 0.00000 0.00000
|
|
72 9PZ -0.03719 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 -0.15955 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.33011 0.00000 0.00000 -0.24172
|
|
75 10D-1 0.00000 0.00000 -0.33011 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 0.48872 0.00000 0.00000
|
|
77 10D-2 0.00000 -0.48872 0.00000 0.00000 0.23745
|
|
78 11D 0 -0.82637 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 -0.65708 0.00000 0.00000 1.09635
|
|
80 11D-1 0.00000 0.00000 0.65708 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 -0.96550 0.00000 0.00000
|
|
82 11D-2 0.00000 0.96550 0.00000 0.00000 -0.87011
|
|
83 12D 0 -0.18507 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 1.11517 0.00000 0.00000 -0.19033
|
|
85 12D-1 0.00000 0.00000 -1.11517 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 -0.42942 0.00000 0.00000
|
|
87 12D-2 0.00000 0.42942 0.00000 0.00000 0.28517
|
|
88 13F 0 -0.17075 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.46580 0.00000 0.00000 -0.46507
|
|
90 13F-1 0.00000 0.00000 -0.46580 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.50068 0.00000 0.00000
|
|
92 13F-2 0.00000 -0.50068 0.00000 0.00000 0.40918
|
|
93 13F+3 0.00000 0.00000 0.00000 0.92719 0.00000
|
|
94 13F-3 0.06103 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.03324 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.73171 0.00000 0.00000 -1.05028
|
|
97 14F-1 0.00000 0.00000 -0.73171 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 1.00533 0.00000 0.00000
|
|
99 14F-2 0.00000 -1.00533 0.00000 0.00000 1.38992
|
|
100 14F+3 0.00000 0.00000 0.00000 1.08345 0.00000
|
|
101 14F-3 0.02135 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 0.35949 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.24955 0.00000 0.00000 0.10960
|
|
104 15G-1 0.00000 0.00000 -0.24955 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 -0.47115 0.00000 0.00000
|
|
106 15G-2 0.00000 0.47115 0.00000 0.00000 -0.84740
|
|
107 15G+3 0.00000 0.00000 0.00000 -0.80351 0.00000
|
|
108 15G-3 0.57788 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 -0.30003 0.00000 0.00000
|
|
110 15G-4 0.00000 -0.30003 0.00000 0.00000 0.52814
|
|
111 3 H 1S 0.36063 0.00000 -0.06463 0.00000 0.00000
|
|
112 2S -0.02101 0.00000 -1.02075 0.00000 0.00000
|
|
113 3S -3.10933 0.00000 2.28068 0.00000 0.00000
|
|
114 4S -0.28327 0.00000 0.04880 0.00000 0.00000
|
|
115 5PX 0.00000 0.26252 0.00000 -0.22463 0.32339
|
|
116 5PY -0.68665 0.00000 0.46633 0.00000 0.00000
|
|
117 5PZ -0.34444 0.00000 0.49229 0.00000 0.00000
|
|
118 6PX 0.00000 -0.83631 0.00000 0.98727 -1.08577
|
|
119 6PY 0.95866 0.00000 -0.09940 0.00000 0.00000
|
|
120 6PZ 0.71903 0.00000 -1.17763 0.00000 0.00000
|
|
121 7PX 0.00000 -0.55188 0.00000 0.19898 -0.30974
|
|
122 7PY 1.08642 0.00000 -1.13651 0.00000 0.00000
|
|
123 7PZ 0.80852 0.00000 -0.33587 0.00000 0.00000
|
|
124 8D 0 -0.08021 0.00000 0.32609 0.00000 0.00000
|
|
125 8D+1 0.00000 0.04632 0.00000 -0.06772 0.05054
|
|
126 8D-1 0.01025 0.00000 0.16159 0.00000 0.00000
|
|
127 8D+2 -0.21120 0.00000 0.23502 0.00000 0.00000
|
|
128 8D-2 0.00000 0.20801 0.00000 -0.46951 0.27905
|
|
129 9D 0 0.00221 0.00000 0.05556 0.00000 0.00000
|
|
130 9D+1 0.00000 0.13842 0.00000 -0.28291 0.10748
|
|
131 9D-1 -0.67229 0.00000 0.85214 0.00000 0.00000
|
|
132 9D+2 0.47932 0.00000 -0.34057 0.00000 0.00000
|
|
133 9D-2 0.00000 0.55063 0.00000 -0.39206 0.63833
|
|
134 10F 0 -0.11907 0.00000 0.13057 0.00000 0.00000
|
|
135 10F+1 0.00000 0.07449 0.00000 -0.02266 0.13914
|
|
136 10F-1 0.09098 0.00000 -0.29855 0.00000 0.00000
|
|
137 10F+2 -0.19808 0.00000 0.41509 0.00000 0.00000
|
|
138 10F-2 0.00000 -0.13584 0.00000 0.22367 -0.11224
|
|
139 10F+3 0.00000 0.30308 0.00000 -0.33952 0.34778
|
|
140 10F-3 -0.03976 0.00000 0.05455 0.00000 0.00000
|
|
141 4 H 1S 0.36063 -0.05597 0.03231 0.00000 0.03938
|
|
142 2S -0.02101 -0.88400 0.51038 0.00000 -0.43567
|
|
143 3S -3.10933 1.97513 -1.14034 0.00000 0.79220
|
|
144 4S -0.28327 0.04226 -0.02440 0.00000 0.11772
|
|
145 5PX 0.59466 -0.28411 0.31560 0.11232 0.14117
|
|
146 5PY 0.34333 -0.31560 -0.08031 -0.19454 -0.10520
|
|
147 5PZ -0.34444 0.42634 -0.24614 0.00000 0.30015
|
|
148 6PX -0.83022 -0.13453 -0.40517 -0.49364 -0.76398
|
|
149 6PY -0.47933 0.40517 0.60238 0.85500 0.18579
|
|
150 6PZ 0.71903 -1.01986 0.58882 0.00000 -1.24842
|
|
151 7PX -0.94087 0.71441 -0.73110 -0.09949 0.01283
|
|
152 7PY -0.54321 0.73110 0.12978 0.17232 0.18623
|
|
153 7PZ 0.80852 -0.29087 0.16793 0.00000 -0.29701
|
|
154 8D 0 -0.08021 0.28240 -0.16304 0.00000 0.34589
|
|
155 8D+1 -0.00888 -0.10961 0.09003 0.03386 -0.32765
|
|
156 8D-1 -0.00513 -0.09003 0.00566 -0.05865 -0.21835
|
|
157 8D+2 0.10560 -0.19184 -0.09725 -0.40661 -0.17449
|
|
158 8D-2 0.18291 -0.12426 0.19184 0.23476 -0.02317
|
|
159 9D 0 0.00221 0.04812 -0.02778 0.00000 0.23964
|
|
160 9D+1 0.58222 -0.60450 0.42892 0.14145 -0.41042
|
|
161 9D-1 0.33615 -0.42892 0.10922 -0.24500 -0.29901
|
|
162 9D+2 -0.23966 -0.09096 -0.49812 -0.33953 -0.41733
|
|
163 9D-2 -0.41510 0.39309 0.09096 0.19603 -0.08450
|
|
164 10F 0 -0.11907 0.11308 -0.06528 0.00000 0.12920
|
|
165 10F+1 -0.07879 0.24253 -0.09702 0.01133 0.26981
|
|
166 10F-1 -0.04549 0.09702 -0.13051 -0.01962 0.07544
|
|
167 10F+2 0.09904 -0.12092 0.20565 0.19370 -0.09527
|
|
168 10F-2 0.17154 -0.34528 0.12092 -0.11183 -0.27725
|
|
169 10F+3 0.00000 -0.15154 -0.26247 -0.33952 -0.17389
|
|
170 10F-3 -0.03976 0.04724 -0.02728 0.00000 -0.15357
|
|
171 5 H 1S 0.36063 0.05597 0.03231 0.00000 -0.03938
|
|
172 2S -0.02101 0.88400 0.51038 0.00000 0.43567
|
|
173 3S -3.10933 -1.97513 -1.14034 0.00000 -0.79220
|
|
174 4S -0.28327 -0.04226 -0.02440 0.00000 -0.11772
|
|
175 5PX -0.59466 -0.28411 -0.31560 0.11232 0.14117
|
|
176 5PY 0.34333 0.31560 -0.08031 0.19454 0.10520
|
|
177 5PZ -0.34444 -0.42634 -0.24614 0.00000 -0.30015
|
|
178 6PX 0.83022 -0.13453 0.40517 -0.49364 -0.76398
|
|
179 6PY -0.47933 -0.40517 0.60238 -0.85500 -0.18579
|
|
180 6PZ 0.71903 1.01986 0.58882 0.00000 1.24842
|
|
181 7PX 0.94087 0.71441 0.73110 -0.09949 0.01283
|
|
182 7PY -0.54321 -0.73110 0.12978 -0.17232 -0.18623
|
|
183 7PZ 0.80852 0.29087 0.16793 0.00000 0.29701
|
|
184 8D 0 -0.08021 -0.28240 -0.16304 0.00000 -0.34589
|
|
185 8D+1 0.00888 -0.10961 -0.09003 0.03386 -0.32765
|
|
186 8D-1 -0.00513 0.09003 0.00566 0.05865 0.21835
|
|
187 8D+2 0.10560 0.19184 -0.09725 0.40661 0.17449
|
|
188 8D-2 -0.18291 -0.12426 -0.19184 0.23476 -0.02317
|
|
189 9D 0 0.00221 -0.04812 -0.02778 0.00000 -0.23964
|
|
190 9D+1 -0.58222 -0.60450 -0.42892 0.14145 -0.41042
|
|
191 9D-1 0.33615 0.42892 0.10922 0.24500 0.29901
|
|
192 9D+2 -0.23966 0.09096 -0.49812 0.33953 0.41733
|
|
193 9D-2 0.41510 0.39309 -0.09096 0.19603 -0.08450
|
|
194 10F 0 -0.11907 -0.11308 -0.06528 0.00000 -0.12920
|
|
195 10F+1 0.07879 0.24253 0.09702 0.01133 0.26981
|
|
196 10F-1 -0.04549 -0.09702 -0.13051 0.01962 -0.07544
|
|
197 10F+2 0.09904 0.12092 0.20565 -0.19370 0.09527
|
|
198 10F-2 -0.17154 -0.34528 -0.12092 -0.11183 -0.27725
|
|
199 10F+3 0.00000 -0.15154 0.26247 -0.33952 -0.17389
|
|
200 10F-3 -0.03976 -0.04724 -0.02728 0.00000 0.15357
|
|
201 6 H 1S 0.36063 0.00000 -0.06463 0.00000 0.00000
|
|
202 2S -0.02101 0.00000 -1.02075 0.00000 0.00000
|
|
203 3S -3.10933 0.00000 2.28068 0.00000 0.00000
|
|
204 4S -0.28327 0.00000 0.04880 0.00000 0.00000
|
|
205 5PX 0.00000 -0.26252 0.00000 -0.22463 0.32339
|
|
206 5PY 0.68665 0.00000 -0.46633 0.00000 0.00000
|
|
207 5PZ 0.34444 0.00000 -0.49229 0.00000 0.00000
|
|
208 6PX 0.00000 0.83631 0.00000 0.98727 -1.08577
|
|
209 6PY -0.95866 0.00000 0.09940 0.00000 0.00000
|
|
210 6PZ -0.71903 0.00000 1.17763 0.00000 0.00000
|
|
211 7PX 0.00000 0.55188 0.00000 0.19898 -0.30974
|
|
212 7PY -1.08642 0.00000 1.13651 0.00000 0.00000
|
|
213 7PZ -0.80852 0.00000 0.33587 0.00000 0.00000
|
|
214 8D 0 -0.08021 0.00000 0.32609 0.00000 0.00000
|
|
215 8D+1 0.00000 0.04632 0.00000 0.06772 -0.05054
|
|
216 8D-1 0.01025 0.00000 0.16159 0.00000 0.00000
|
|
217 8D+2 -0.21120 0.00000 0.23502 0.00000 0.00000
|
|
218 8D-2 0.00000 0.20801 0.00000 0.46951 -0.27905
|
|
219 9D 0 0.00221 0.00000 0.05556 0.00000 0.00000
|
|
220 9D+1 0.00000 0.13842 0.00000 0.28291 -0.10748
|
|
221 9D-1 -0.67229 0.00000 0.85214 0.00000 0.00000
|
|
222 9D+2 0.47932 0.00000 -0.34057 0.00000 0.00000
|
|
223 9D-2 0.00000 0.55063 0.00000 0.39206 -0.63833
|
|
224 10F 0 0.11907 0.00000 -0.13057 0.00000 0.00000
|
|
225 10F+1 0.00000 -0.07449 0.00000 -0.02266 0.13914
|
|
226 10F-1 -0.09098 0.00000 0.29855 0.00000 0.00000
|
|
227 10F+2 0.19808 0.00000 -0.41509 0.00000 0.00000
|
|
228 10F-2 0.00000 0.13584 0.00000 0.22367 -0.11224
|
|
229 10F+3 0.00000 -0.30308 0.00000 -0.33952 0.34778
|
|
230 10F-3 0.03976 0.00000 -0.05455 0.00000 0.00000
|
|
231 7 H 1S 0.36063 0.05597 0.03231 0.00000 0.03938
|
|
232 2S -0.02101 0.88400 0.51038 0.00000 -0.43567
|
|
233 3S -3.10933 -1.97513 -1.14034 0.00000 0.79220
|
|
234 4S -0.28327 -0.04226 -0.02440 0.00000 0.11772
|
|
235 5PX 0.59466 0.28411 0.31560 0.11232 0.14117
|
|
236 5PY -0.34333 -0.31560 0.08031 0.19454 0.10520
|
|
237 5PZ 0.34444 0.42634 0.24614 0.00000 -0.30015
|
|
238 6PX -0.83022 0.13453 -0.40517 -0.49364 -0.76398
|
|
239 6PY 0.47933 0.40517 -0.60238 -0.85500 -0.18579
|
|
240 6PZ -0.71903 -1.01986 -0.58882 0.00000 1.24842
|
|
241 7PX -0.94087 -0.71441 -0.73110 -0.09949 0.01283
|
|
242 7PY 0.54321 0.73110 -0.12978 -0.17232 -0.18623
|
|
243 7PZ -0.80852 -0.29087 -0.16793 0.00000 0.29701
|
|
244 8D 0 -0.08021 -0.28240 -0.16304 0.00000 0.34589
|
|
245 8D+1 0.00888 -0.10961 -0.09003 -0.03386 0.32765
|
|
246 8D-1 -0.00513 0.09003 0.00566 -0.05865 -0.21835
|
|
247 8D+2 0.10560 0.19184 -0.09725 -0.40661 -0.17449
|
|
248 8D-2 -0.18291 -0.12426 -0.19184 -0.23476 0.02317
|
|
249 9D 0 0.00221 -0.04812 -0.02778 0.00000 0.23964
|
|
250 9D+1 -0.58222 -0.60450 -0.42892 -0.14145 0.41042
|
|
251 9D-1 0.33615 0.42892 0.10922 -0.24500 -0.29901
|
|
252 9D+2 -0.23966 0.09096 -0.49812 -0.33953 -0.41733
|
|
253 9D-2 0.41510 0.39309 -0.09096 -0.19603 0.08450
|
|
254 10F 0 0.11907 0.11308 0.06528 0.00000 -0.12920
|
|
255 10F+1 -0.07879 -0.24253 -0.09702 0.01133 0.26981
|
|
256 10F-1 0.04549 0.09702 0.13051 0.01962 -0.07544
|
|
257 10F+2 -0.09904 -0.12092 -0.20565 -0.19370 0.09527
|
|
258 10F-2 0.17154 0.34528 0.12092 -0.11183 -0.27725
|
|
259 10F+3 0.00000 0.15154 -0.26247 -0.33952 -0.17389
|
|
260 10F-3 0.03976 0.04724 0.02728 0.00000 0.15357
|
|
261 8 H 1S 0.36063 -0.05597 0.03231 0.00000 -0.03938
|
|
262 2S -0.02101 -0.88400 0.51038 0.00000 0.43567
|
|
263 3S -3.10933 1.97513 -1.14034 0.00000 -0.79220
|
|
264 4S -0.28327 0.04226 -0.02440 0.00000 -0.11772
|
|
265 5PX -0.59466 0.28411 -0.31560 0.11232 0.14117
|
|
266 5PY -0.34333 0.31560 0.08031 -0.19454 -0.10520
|
|
267 5PZ 0.34444 -0.42634 0.24614 0.00000 0.30015
|
|
268 6PX 0.83022 0.13453 0.40517 -0.49364 -0.76398
|
|
269 6PY 0.47933 -0.40517 -0.60238 0.85500 0.18579
|
|
270 6PZ -0.71903 1.01986 -0.58882 0.00000 -1.24842
|
|
271 7PX 0.94087 -0.71441 0.73110 -0.09949 0.01283
|
|
272 7PY 0.54321 -0.73110 -0.12978 0.17232 0.18623
|
|
273 7PZ -0.80852 0.29087 -0.16793 0.00000 -0.29701
|
|
274 8D 0 -0.08021 0.28240 -0.16304 0.00000 -0.34589
|
|
275 8D+1 -0.00888 -0.10961 0.09003 -0.03386 0.32765
|
|
276 8D-1 -0.00513 -0.09003 0.00566 0.05865 0.21835
|
|
277 8D+2 0.10560 -0.19184 -0.09725 0.40661 0.17449
|
|
278 8D-2 0.18291 -0.12426 0.19184 -0.23476 0.02317
|
|
279 9D 0 0.00221 0.04812 -0.02778 0.00000 -0.23964
|
|
280 9D+1 0.58222 -0.60450 0.42892 -0.14145 0.41042
|
|
281 9D-1 0.33615 -0.42892 0.10922 0.24500 0.29901
|
|
282 9D+2 -0.23966 -0.09096 -0.49812 0.33953 0.41733
|
|
283 9D-2 -0.41510 0.39309 0.09096 -0.19603 0.08450
|
|
284 10F 0 0.11907 -0.11308 0.06528 0.00000 0.12920
|
|
285 10F+1 0.07879 -0.24253 0.09702 0.01133 0.26981
|
|
286 10F-1 0.04549 -0.09702 0.13051 -0.01962 0.07544
|
|
287 10F+2 -0.09904 0.12092 -0.20565 0.19370 -0.09527
|
|
288 10F-2 -0.17154 0.34528 -0.12092 -0.11183 -0.27725
|
|
289 10F+3 0.00000 0.15154 0.26247 -0.33952 -0.17389
|
|
290 10F-3 0.03976 -0.04724 0.02728 0.00000 -0.15357
|
|
281 282 283 284 285
|
|
(EU)--V (A2G)--V (A2U)--V (A1G)--V (EU)--V
|
|
Eigenvalues -- 10.87304 11.13277 11.55700 11.84227 12.78509
|
|
1 1 C 1S 0.00000 0.00000 -0.16458 -0.14844 0.00000
|
|
2 2S 0.00000 0.00000 -0.18816 -0.19182 0.00000
|
|
3 3S 0.00000 0.00000 -4.15597 -4.64599 0.00000
|
|
4 4S 0.00000 0.00000 13.88774 16.14062 0.00000
|
|
5 5S 0.00000 0.00000 2.15088 2.90577 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.82897
|
|
7 6PY -0.29293 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.38423 -0.57135 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 3.15392
|
|
10 7PY 0.79931 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 1.08926 1.66709 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 4.69303
|
|
13 8PY 1.38371 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -3.07219 4.02592 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.54840
|
|
16 9PY 0.27995 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.72407 0.48946 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.01954 0.00054 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.13213
|
|
20 10D-1 0.24172 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.23745 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.11553
|
|
23 11D 0 0.00000 0.00000 -0.95199 -1.58555 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.80167
|
|
25 11D-1 -1.09635 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.87011 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -2.69905
|
|
28 12D 0 0.00000 0.00000 0.51006 -0.84305 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.63343
|
|
30 12D-1 0.19033 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.28517 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.96807
|
|
33 13F 0 0.00000 0.00000 -0.46852 -0.34636 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.18434
|
|
35 13F-1 -0.46507 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.40918 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.61017
|
|
38 13F+3 0.00000 0.84573 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.73995 -0.67424 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.78786 -1.63686 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.04750
|
|
42 14F-1 -1.05028 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 1.38992 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -1.05303
|
|
45 14F+3 0.00000 1.95978 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -1.65402 -1.94257 0.00000
|
|
47 15G 0 0.00000 0.00000 0.10273 0.17711 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.24342
|
|
49 15G-1 -0.10960 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.84740 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.07000
|
|
52 15G+3 0.00000 1.02014 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.58446 -0.69068 0.00000
|
|
54 15G+4 0.52814 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.18057
|
|
56 2 C 1S 0.00000 0.00000 0.16458 -0.14844 0.00000
|
|
57 2S 0.00000 0.00000 0.18816 -0.19182 0.00000
|
|
58 3S 0.00000 0.00000 4.15597 -4.64599 0.00000
|
|
59 4S 0.00000 0.00000 -13.88774 16.14062 0.00000
|
|
60 5S 0.00000 0.00000 -2.15088 2.90577 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 -0.82897
|
|
62 6PY -0.29293 0.00000 0.00000 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 -0.38423 0.57135 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 3.15392
|
|
65 7PY 0.79931 0.00000 0.00000 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 1.08926 -1.66709 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 4.69303
|
|
68 8PY 1.38371 0.00000 0.00000 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 -3.07219 -4.02592 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.54840
|
|
71 9PY 0.27995 0.00000 0.00000 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 -0.72407 -0.48946 0.00000
|
|
73 10D 0 0.00000 0.00000 0.01954 0.00054 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 -0.13213
|
|
75 10D-1 -0.24172 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 0.23745 0.00000 0.00000 0.00000 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.11553
|
|
78 11D 0 0.00000 0.00000 0.95199 -1.58555 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 -1.80167
|
|
80 11D-1 1.09635 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 -0.87011 0.00000 0.00000 0.00000 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 2.69905
|
|
83 12D 0 0.00000 0.00000 -0.51006 -0.84305 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 -0.63343
|
|
85 12D-1 -0.19033 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 0.28517 0.00000 0.00000 0.00000 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.96807
|
|
88 13F 0 0.00000 0.00000 -0.46852 0.34636 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 -0.18434
|
|
90 13F-1 -0.46507 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 0.40918 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 -0.61017
|
|
93 13F+3 0.00000 -0.84573 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 -0.73995 0.67424 0.00000
|
|
95 14F 0 0.00000 0.00000 -0.78786 1.63686 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 -0.04750
|
|
97 14F-1 -1.05028 0.00000 0.00000 0.00000 0.00000
|
|
98 14F+2 1.38992 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 -1.05303
|
|
100 14F+3 0.00000 -1.95978 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 -1.65402 1.94257 0.00000
|
|
102 15G 0 0.00000 0.00000 -0.10273 0.17711 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.24342
|
|
104 15G-1 0.10960 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 -0.84740 0.00000 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.07000
|
|
107 15G+3 0.00000 1.02014 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.58446 -0.69068 0.00000
|
|
109 15G+4 -0.52814 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.18057
|
|
111 3 H 1S -0.04547 0.00000 0.54541 0.66459 0.00000
|
|
112 2S 0.50307 0.00000 -2.68608 -3.41905 0.00000
|
|
113 3S -0.91476 0.00000 -1.45369 -4.08610 0.00000
|
|
114 4S -0.13593 0.00000 0.08333 -0.27590 0.00000
|
|
115 5PX 0.00000 -0.34438 0.00000 0.00000 -0.13860
|
|
116 5PY 0.08043 0.00000 0.17710 0.01102 0.00000
|
|
117 5PZ -0.34659 0.00000 -0.20613 0.02985 0.00000
|
|
118 6PX 0.00000 1.46475 0.00000 0.00000 0.42286
|
|
119 6PY -0.65671 0.00000 1.07751 1.71992 0.00000
|
|
120 6PZ 1.44155 0.00000 1.05853 0.72344 0.00000
|
|
121 7PX 0.00000 0.32088 0.00000 0.00000 0.08270
|
|
122 7PY 0.12035 0.00000 0.30412 1.30041 0.00000
|
|
123 7PZ 0.34295 0.00000 0.39468 0.39138 0.00000
|
|
124 8D 0 -0.39939 0.00000 0.19209 0.07140 0.00000
|
|
125 8D+1 0.00000 -0.08622 0.00000 0.00000 -0.00438
|
|
126 8D-1 -0.45371 0.00000 -0.27151 -0.33934 0.00000
|
|
127 8D+2 -0.12391 0.00000 0.39207 0.36400 0.00000
|
|
128 8D-2 0.00000 -0.49238 0.00000 0.00000 -0.02412
|
|
129 9D 0 -0.27671 0.00000 -0.35863 0.13171 0.00000
|
|
130 9D+1 0.00000 -0.39857 0.00000 0.00000 0.00194
|
|
131 9D-1 -0.58305 0.00000 -0.23455 -0.04474 0.00000
|
|
132 9D+2 -0.32544 0.00000 -0.06279 0.11667 0.00000
|
|
133 9D-2 0.00000 -0.59034 0.00000 0.00000 -0.28809
|
|
134 10F 0 -0.14919 0.00000 0.02828 -0.00764 0.00000
|
|
135 10F+1 0.00000 -0.03677 0.00000 0.00000 -0.05286
|
|
136 10F-1 0.31337 0.00000 0.09304 -0.03902 0.00000
|
|
137 10F+2 -0.33226 0.00000 -0.07274 -0.08117 0.00000
|
|
138 10F-2 0.00000 0.23434 0.00000 0.00000 0.00576
|
|
139 10F+3 0.00000 -0.35975 0.00000 0.00000 -0.09164
|
|
140 10F-3 0.17733 0.00000 -0.05686 -0.03288 0.00000
|
|
141 4 H 1S 0.02274 0.00000 0.54541 0.66459 -0.85231
|
|
142 2S -0.25153 0.00000 -2.68608 -3.41905 2.94823
|
|
143 3S 0.45738 0.00000 -1.45369 -4.08610 4.32046
|
|
144 4S 0.06796 0.00000 0.08333 -0.27590 0.18778
|
|
145 5PX -0.10520 0.17219 -0.15337 -0.00954 -0.31182
|
|
146 5PY 0.26265 -0.29824 -0.08855 -0.00551 -0.10000
|
|
147 5PZ 0.17329 0.00000 -0.20613 0.02985 0.09300
|
|
148 6PX 0.18579 -0.73237 -0.93315 -1.48949 2.29481
|
|
149 6PY -0.97851 1.26851 -0.53876 -0.85996 1.08077
|
|
150 6PZ -0.72078 0.00000 1.05853 0.72344 -0.79679
|
|
151 7PX 0.18623 -0.16044 -0.26338 -1.12619 1.35013
|
|
152 7PY -0.20222 0.27789 -0.15206 -0.65020 0.73175
|
|
153 7PZ -0.17148 0.00000 0.39468 0.39138 -0.64391
|
|
154 8D 0 0.19970 0.00000 0.19209 0.07140 -0.20360
|
|
155 8D+1 -0.21835 0.04311 0.23514 0.29388 -0.25261
|
|
156 8D-1 -0.07552 -0.07467 0.13576 0.16967 -0.14332
|
|
157 8D+2 0.17831 -0.42642 -0.19603 -0.18200 0.21448
|
|
158 8D-2 -0.17449 0.24619 -0.33954 -0.31524 0.34737
|
|
159 9D 0 0.13836 0.00000 -0.35863 0.13171 -0.26469
|
|
160 9D+1 -0.29901 0.19928 0.20313 0.03874 -0.43809
|
|
161 9D-1 -0.06516 -0.34517 0.11727 0.02237 -0.25405
|
|
162 9D+2 0.39739 -0.51125 0.03139 -0.05833 0.48707
|
|
163 9D-2 -0.41733 0.29517 0.05437 -0.10104 0.55555
|
|
164 10F 0 0.07460 0.00000 0.02828 -0.00764 0.16292
|
|
165 10F+1 0.07544 0.01838 -0.08058 0.03379 -0.06972
|
|
166 10F-1 0.18270 -0.03184 -0.04652 0.01951 -0.00973
|
|
167 10F+2 -0.16725 0.20295 0.03637 0.04059 -0.11438
|
|
168 10F-2 -0.09527 -0.11717 0.06300 0.07030 -0.19234
|
|
169 10F+3 0.30119 -0.35975 0.00000 0.00000 0.04582
|
|
170 10F-3 -0.08867 0.00000 -0.05686 -0.03288 0.27031
|
|
171 5 H 1S 0.02274 0.00000 0.54541 0.66459 0.85231
|
|
172 2S -0.25153 0.00000 -2.68608 -3.41905 -2.94823
|
|
173 3S 0.45738 0.00000 -1.45369 -4.08610 -4.32046
|
|
174 4S 0.06796 0.00000 0.08333 -0.27590 -0.18778
|
|
175 5PX 0.10520 0.17219 0.15337 0.00954 -0.31182
|
|
176 5PY 0.26265 0.29824 -0.08855 -0.00551 0.10000
|
|
177 5PZ 0.17329 0.00000 -0.20613 0.02985 -0.09300
|
|
178 6PX -0.18579 -0.73237 0.93315 1.48949 2.29481
|
|
179 6PY -0.97851 -1.26851 -0.53876 -0.85996 -1.08077
|
|
180 6PZ -0.72078 0.00000 1.05853 0.72344 0.79679
|
|
181 7PX -0.18623 -0.16044 0.26338 1.12619 1.35013
|
|
182 7PY -0.20222 -0.27789 -0.15206 -0.65020 -0.73175
|
|
183 7PZ -0.17148 0.00000 0.39468 0.39138 0.64391
|
|
184 8D 0 0.19970 0.00000 0.19209 0.07140 0.20360
|
|
185 8D+1 0.21835 0.04311 -0.23514 -0.29388 -0.25261
|
|
186 8D-1 -0.07552 0.07467 0.13576 0.16967 0.14332
|
|
187 8D+2 0.17831 0.42642 -0.19603 -0.18200 -0.21448
|
|
188 8D-2 0.17449 0.24619 0.33954 0.31524 0.34737
|
|
189 9D 0 0.13836 0.00000 -0.35863 0.13171 0.26469
|
|
190 9D+1 0.29901 0.19928 -0.20313 -0.03874 -0.43809
|
|
191 9D-1 -0.06516 0.34517 0.11727 0.02237 0.25405
|
|
192 9D+2 0.39739 0.51125 0.03139 -0.05833 -0.48707
|
|
193 9D-2 0.41733 0.29517 -0.05437 0.10104 0.55555
|
|
194 10F 0 0.07460 0.00000 0.02828 -0.00764 -0.16292
|
|
195 10F+1 -0.07544 0.01838 0.08058 -0.03379 -0.06972
|
|
196 10F-1 0.18270 0.03184 -0.04652 0.01951 0.00973
|
|
197 10F+2 -0.16725 -0.20295 0.03637 0.04059 0.11438
|
|
198 10F-2 0.09527 -0.11717 -0.06300 -0.07030 -0.19234
|
|
199 10F+3 -0.30119 -0.35975 0.00000 0.00000 0.04582
|
|
200 10F-3 -0.08867 0.00000 -0.05686 -0.03288 -0.27031
|
|
201 6 H 1S 0.04547 0.00000 -0.54541 0.66459 0.00000
|
|
202 2S -0.50307 0.00000 2.68608 -3.41905 0.00000
|
|
203 3S 0.91476 0.00000 1.45369 -4.08610 0.00000
|
|
204 4S 0.13593 0.00000 -0.08333 -0.27590 0.00000
|
|
205 5PX 0.00000 0.34438 0.00000 0.00000 -0.13860
|
|
206 5PY 0.08043 0.00000 0.17710 -0.01102 0.00000
|
|
207 5PZ -0.34659 0.00000 -0.20613 -0.02985 0.00000
|
|
208 6PX 0.00000 -1.46475 0.00000 0.00000 0.42286
|
|
209 6PY -0.65671 0.00000 1.07751 -1.71992 0.00000
|
|
210 6PZ 1.44155 0.00000 1.05853 -0.72344 0.00000
|
|
211 7PX 0.00000 -0.32088 0.00000 0.00000 0.08270
|
|
212 7PY 0.12035 0.00000 0.30412 -1.30041 0.00000
|
|
213 7PZ 0.34295 0.00000 0.39468 -0.39138 0.00000
|
|
214 8D 0 0.39939 0.00000 -0.19209 0.07140 0.00000
|
|
215 8D+1 0.00000 -0.08622 0.00000 0.00000 0.00438
|
|
216 8D-1 0.45371 0.00000 0.27151 -0.33934 0.00000
|
|
217 8D+2 0.12391 0.00000 -0.39207 0.36400 0.00000
|
|
218 8D-2 0.00000 -0.49238 0.00000 0.00000 0.02412
|
|
219 9D 0 0.27671 0.00000 0.35863 0.13171 0.00000
|
|
220 9D+1 0.00000 -0.39857 0.00000 0.00000 -0.00194
|
|
221 9D-1 0.58305 0.00000 0.23455 -0.04474 0.00000
|
|
222 9D+2 0.32544 0.00000 0.06279 0.11667 0.00000
|
|
223 9D-2 0.00000 -0.59034 0.00000 0.00000 0.28809
|
|
224 10F 0 -0.14919 0.00000 0.02828 0.00764 0.00000
|
|
225 10F+1 0.00000 0.03677 0.00000 0.00000 -0.05286
|
|
226 10F-1 0.31337 0.00000 0.09304 0.03902 0.00000
|
|
227 10F+2 -0.33226 0.00000 -0.07274 0.08117 0.00000
|
|
228 10F-2 0.00000 -0.23434 0.00000 0.00000 0.00576
|
|
229 10F+3 0.00000 0.35975 0.00000 0.00000 -0.09164
|
|
230 10F-3 0.17733 0.00000 -0.05686 0.03288 0.00000
|
|
231 7 H 1S -0.02274 0.00000 -0.54541 0.66459 -0.85231
|
|
232 2S 0.25153 0.00000 2.68608 -3.41905 2.94823
|
|
233 3S -0.45738 0.00000 1.45369 -4.08610 4.32046
|
|
234 4S -0.06796 0.00000 -0.08333 -0.27590 0.18778
|
|
235 5PX 0.10520 -0.17219 0.15337 -0.00954 -0.31182
|
|
236 5PY 0.26265 -0.29824 -0.08855 0.00551 0.10000
|
|
237 5PZ 0.17329 0.00000 -0.20613 -0.02985 -0.09300
|
|
238 6PX -0.18579 0.73237 0.93315 -1.48949 2.29481
|
|
239 6PY -0.97851 1.26851 -0.53876 0.85996 -1.08077
|
|
240 6PZ -0.72078 0.00000 1.05853 -0.72344 0.79679
|
|
241 7PX -0.18623 0.16044 0.26338 -1.12619 1.35013
|
|
242 7PY -0.20222 0.27789 -0.15206 0.65020 -0.73175
|
|
243 7PZ -0.17148 0.00000 0.39468 -0.39138 0.64391
|
|
244 8D 0 -0.19970 0.00000 -0.19209 0.07140 -0.20360
|
|
245 8D+1 -0.21835 0.04311 0.23514 -0.29388 0.25261
|
|
246 8D-1 0.07552 0.07467 -0.13576 0.16967 -0.14332
|
|
247 8D+2 -0.17831 0.42642 0.19603 -0.18200 0.21448
|
|
248 8D-2 -0.17449 0.24619 -0.33954 0.31524 -0.34737
|
|
249 9D 0 -0.13836 0.00000 0.35863 0.13171 -0.26469
|
|
250 9D+1 -0.29901 0.19928 0.20313 -0.03874 0.43809
|
|
251 9D-1 0.06516 0.34517 -0.11727 0.02237 -0.25405
|
|
252 9D+2 -0.39739 0.51125 -0.03139 -0.05833 0.48707
|
|
253 9D-2 -0.41733 0.29517 0.05437 0.10104 -0.55555
|
|
254 10F 0 0.07460 0.00000 0.02828 0.00764 -0.16292
|
|
255 10F+1 -0.07544 -0.01838 0.08058 0.03379 -0.06972
|
|
256 10F-1 0.18270 -0.03184 -0.04652 -0.01951 0.00973
|
|
257 10F+2 -0.16725 0.20295 0.03637 -0.04059 0.11438
|
|
258 10F-2 0.09527 0.11717 -0.06300 0.07030 -0.19234
|
|
259 10F+3 -0.30119 0.35975 0.00000 0.00000 0.04582
|
|
260 10F-3 -0.08867 0.00000 -0.05686 0.03288 -0.27031
|
|
261 8 H 1S -0.02274 0.00000 -0.54541 0.66459 0.85231
|
|
262 2S 0.25153 0.00000 2.68608 -3.41905 -2.94823
|
|
263 3S -0.45738 0.00000 1.45369 -4.08610 -4.32046
|
|
264 4S -0.06796 0.00000 -0.08333 -0.27590 -0.18778
|
|
265 5PX -0.10520 -0.17219 -0.15337 0.00954 -0.31182
|
|
266 5PY 0.26265 0.29824 -0.08855 0.00551 -0.10000
|
|
267 5PZ 0.17329 0.00000 -0.20613 -0.02985 0.09300
|
|
268 6PX 0.18579 0.73237 -0.93315 1.48949 2.29481
|
|
269 6PY -0.97851 -1.26851 -0.53876 0.85996 1.08077
|
|
270 6PZ -0.72078 0.00000 1.05853 -0.72344 -0.79679
|
|
271 7PX 0.18623 0.16044 -0.26338 1.12619 1.35013
|
|
272 7PY -0.20222 -0.27789 -0.15206 0.65020 0.73175
|
|
273 7PZ -0.17148 0.00000 0.39468 -0.39138 -0.64391
|
|
274 8D 0 -0.19970 0.00000 -0.19209 0.07140 0.20360
|
|
275 8D+1 0.21835 0.04311 -0.23514 0.29388 0.25261
|
|
276 8D-1 0.07552 -0.07467 -0.13576 0.16967 0.14332
|
|
277 8D+2 -0.17831 -0.42642 0.19603 -0.18200 -0.21448
|
|
278 8D-2 0.17449 0.24619 0.33954 -0.31524 -0.34737
|
|
279 9D 0 -0.13836 0.00000 0.35863 0.13171 0.26469
|
|
280 9D+1 0.29901 0.19928 -0.20313 0.03874 0.43809
|
|
281 9D-1 0.06516 -0.34517 -0.11727 0.02237 0.25405
|
|
282 9D+2 -0.39739 -0.51125 -0.03139 -0.05833 -0.48707
|
|
283 9D-2 0.41733 0.29517 -0.05437 -0.10104 -0.55555
|
|
284 10F 0 0.07460 0.00000 0.02828 0.00764 0.16292
|
|
285 10F+1 0.07544 -0.01838 -0.08058 -0.03379 -0.06972
|
|
286 10F-1 0.18270 0.03184 -0.04652 -0.01951 -0.00973
|
|
287 10F+2 -0.16725 -0.20295 0.03637 -0.04059 -0.11438
|
|
288 10F-2 -0.09527 0.11717 0.06300 -0.07030 -0.19234
|
|
289 10F+3 0.30119 0.35975 0.00000 0.00000 0.04582
|
|
290 10F-3 -0.08867 0.00000 -0.05686 0.03288 0.27031
|
|
286 287 288 289 290
|
|
(EU)--V (EG)--V (EG)--V (A2U)--V (A1G)--V
|
|
Eigenvalues -- 12.78509 12.88262 12.88262 26.86619 27.24789
|
|
1 1 C 1S 0.00000 0.00000 0.00000 1.66670 1.68021
|
|
2 2S 0.00000 0.00000 0.00000 2.77504 2.81483
|
|
3 3S 0.00000 0.00000 0.00000 4.80640 4.56364
|
|
4 4S 0.00000 0.00000 0.00000 -2.61310 -1.05892
|
|
5 5S 0.00000 0.00000 0.00000 0.09501 0.62408
|
|
6 6PX 0.00000 -0.83563 0.00000 0.00000 0.00000
|
|
7 6PY 0.82897 0.00000 0.83563 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.16609 -0.05742
|
|
9 7PX 0.00000 3.19833 0.00000 0.00000 0.00000
|
|
10 7PY -3.15392 0.00000 -3.19833 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.82318 0.54670
|
|
12 8PX 0.00000 4.82165 0.00000 0.00000 0.00000
|
|
13 8PY -4.69303 0.00000 -4.82165 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 3.82131 -0.21337
|
|
15 9PX 0.00000 0.57055 0.00000 0.00000 0.00000
|
|
16 9PY -0.54840 0.00000 -0.57055 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.67569 -0.07211
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.00126 -0.07903
|
|
19 10D+1 0.00000 0.04582 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.13213 0.00000 -0.04582 0.00000 0.00000
|
|
21 10D+2 0.11553 0.00000 0.09679 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.09679 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -1.04762 -0.13479
|
|
24 11D+1 0.00000 2.14033 0.00000 0.00000 0.00000
|
|
25 11D-1 -1.80167 0.00000 -2.14033 0.00000 0.00000
|
|
26 11D+2 2.69905 0.00000 2.68209 0.00000 0.00000
|
|
27 11D-2 0.00000 -2.68209 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.85296 0.02372
|
|
29 12D+1 0.00000 0.91523 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.63343 0.00000 -0.91523 0.00000 0.00000
|
|
31 12D+2 0.96807 0.00000 1.07057 0.00000 0.00000
|
|
32 12D-2 0.00000 -1.07057 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.18757 -0.32044
|
|
34 13F+1 0.00000 -0.12450 0.00000 0.00000 0.00000
|
|
35 13F-1 0.18434 0.00000 0.12450 0.00000 0.00000
|
|
36 13F+2 0.61017 0.00000 0.65956 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.65956 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 -0.37162 -0.36067
|
|
40 14F 0 0.00000 0.00000 0.00000 0.44532 0.61512
|
|
41 14F+1 0.00000 -0.34551 0.00000 0.00000 0.00000
|
|
42 14F-1 0.04750 0.00000 0.34551 0.00000 0.00000
|
|
43 14F+2 1.05303 0.00000 0.81938 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.81938 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 0.26976 0.47417
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.02868 -0.12667
|
|
48 15G+1 0.00000 -0.20887 0.00000 0.00000 0.00000
|
|
49 15G-1 0.24342 0.00000 0.20887 0.00000 0.00000
|
|
50 15G+2 0.07000 0.00000 0.06460 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.06460 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 -0.01531 0.00855
|
|
54 15G+4 -0.18057 0.00000 -0.18048 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.18048 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 -1.66670 1.68021
|
|
57 2S 0.00000 0.00000 0.00000 -2.77504 2.81483
|
|
58 3S 0.00000 0.00000 0.00000 -4.80640 4.56364
|
|
59 4S 0.00000 0.00000 0.00000 2.61310 -1.05892
|
|
60 5S 0.00000 0.00000 0.00000 -0.09501 0.62408
|
|
61 6PX 0.00000 0.83563 0.00000 0.00000 0.00000
|
|
62 6PY 0.82897 0.00000 -0.83563 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 -0.16609 0.05742
|
|
64 7PX 0.00000 -3.19833 0.00000 0.00000 0.00000
|
|
65 7PY -3.15392 0.00000 3.19833 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 0.82318 -0.54670
|
|
67 8PX 0.00000 -4.82165 0.00000 0.00000 0.00000
|
|
68 8PY -4.69303 0.00000 4.82165 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 3.82131 0.21337
|
|
70 9PX 0.00000 -0.57055 0.00000 0.00000 0.00000
|
|
71 9PY -0.54840 0.00000 0.57055 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 0.67569 0.07211
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00126 -0.07903
|
|
74 10D+1 0.00000 0.04582 0.00000 0.00000 0.00000
|
|
75 10D-1 0.13213 0.00000 -0.04582 0.00000 0.00000
|
|
76 10D+2 -0.11553 0.00000 0.09679 0.00000 0.00000
|
|
77 10D-2 0.00000 -0.09679 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 1.04762 -0.13479
|
|
79 11D+1 0.00000 2.14033 0.00000 0.00000 0.00000
|
|
80 11D-1 1.80167 0.00000 -2.14033 0.00000 0.00000
|
|
81 11D+2 -2.69905 0.00000 2.68209 0.00000 0.00000
|
|
82 11D-2 0.00000 -2.68209 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.85296 0.02372
|
|
84 12D+1 0.00000 0.91523 0.00000 0.00000 0.00000
|
|
85 12D-1 0.63343 0.00000 -0.91523 0.00000 0.00000
|
|
86 12D+2 -0.96807 0.00000 1.07057 0.00000 0.00000
|
|
87 12D-2 0.00000 -1.07057 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 -0.18757 0.32044
|
|
89 13F+1 0.00000 0.12450 0.00000 0.00000 0.00000
|
|
90 13F-1 0.18434 0.00000 -0.12450 0.00000 0.00000
|
|
91 13F+2 0.61017 0.00000 -0.65956 0.00000 0.00000
|
|
92 13F-2 0.00000 0.65956 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 -0.37162 0.36067
|
|
95 14F 0 0.00000 0.00000 0.00000 0.44532 -0.61512
|
|
96 14F+1 0.00000 0.34551 0.00000 0.00000 0.00000
|
|
97 14F-1 0.04750 0.00000 -0.34551 0.00000 0.00000
|
|
98 14F+2 1.05303 0.00000 -0.81938 0.00000 0.00000
|
|
99 14F-2 0.00000 0.81938 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 0.26976 -0.47417
|
|
102 15G 0 0.00000 0.00000 0.00000 0.02868 -0.12667
|
|
103 15G+1 0.00000 -0.20887 0.00000 0.00000 0.00000
|
|
104 15G-1 -0.24342 0.00000 0.20887 0.00000 0.00000
|
|
105 15G+2 -0.07000 0.00000 0.06460 0.00000 0.00000
|
|
106 15G-2 0.00000 -0.06460 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 0.01531 0.00855
|
|
109 15G+4 0.18057 0.00000 -0.18048 0.00000 0.00000
|
|
110 15G-4 0.00000 -0.18048 0.00000 0.00000 0.00000
|
|
111 3 H 1S -0.98416 0.00000 -1.00201 0.17024 0.13580
|
|
112 2S 3.40432 0.00000 3.48929 -0.10530 0.22767
|
|
113 3S 4.98884 0.00000 5.26777 -1.33623 -0.63701
|
|
114 4S 0.21683 0.00000 0.09877 -0.19774 -0.07069
|
|
115 5PX 0.00000 -0.09064 0.00000 0.00000 0.00000
|
|
116 5PY 0.36955 0.00000 0.36624 -0.17421 -0.16882
|
|
117 5PZ 0.10739 0.00000 0.10110 -0.03363 -0.07758
|
|
118 6PX 0.00000 0.28702 0.00000 0.00000 0.00000
|
|
119 6PY -2.91879 0.00000 -2.94099 0.68748 0.54526
|
|
120 6PZ -0.92005 0.00000 -1.01559 0.18795 0.18594
|
|
121 7PX 0.00000 0.05994 0.00000 0.00000 0.00000
|
|
122 7PY -1.77260 0.00000 -1.83766 0.62578 0.32893
|
|
123 7PZ -0.74353 0.00000 -0.66803 0.15936 0.27956
|
|
124 8D 0 -0.23510 0.00000 -0.20115 0.01707 0.06029
|
|
125 8D+1 0.00000 -0.00522 0.00000 0.00000 0.00000
|
|
126 8D-1 0.33535 0.00000 0.34586 -0.08028 -0.03375
|
|
127 8D+2 -0.47120 0.00000 -0.48131 0.07429 0.07849
|
|
128 8D-2 0.00000 -0.03284 0.00000 0.00000 0.00000
|
|
129 9D 0 -0.30564 0.00000 -0.41562 0.22526 0.09617
|
|
130 9D+1 0.00000 -0.01303 0.00000 0.00000 0.00000
|
|
131 9D-1 0.58477 0.00000 0.55507 -0.32167 -0.35479
|
|
132 9D+2 -0.83676 0.00000 -0.82134 0.44245 0.42622
|
|
133 9D-2 0.00000 -0.18192 0.00000 0.00000 0.00000
|
|
134 10F 0 0.18813 0.00000 0.21790 -0.14400 -0.12099
|
|
135 10F+1 0.00000 -0.02426 0.00000 0.00000 0.00000
|
|
136 10F-1 0.07533 0.00000 0.14226 -0.03730 -0.03784
|
|
137 10F+2 0.25838 0.00000 0.23328 -0.16562 -0.14333
|
|
138 10F-2 0.00000 0.00241 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 -0.06937 0.00000 0.00000 0.00000
|
|
140 10F-3 0.31213 0.00000 0.30449 -0.16993 -0.19375
|
|
141 4 H 1S 0.49208 -0.86777 0.50101 0.17024 0.13580
|
|
142 2S -1.70216 3.02181 -1.74464 -0.10530 0.22767
|
|
143 3S -2.49442 4.56203 -2.63389 -1.33623 -0.63701
|
|
144 4S -0.10842 0.08554 -0.04938 -0.19774 -0.07069
|
|
145 5PX 0.10000 -0.29734 0.11934 0.15087 0.14621
|
|
146 5PY 0.19634 -0.11934 0.15954 0.08710 0.08441
|
|
147 5PZ -0.05369 0.08756 -0.05055 -0.03363 -0.07758
|
|
148 6PX -1.08077 2.27750 -1.14920 -0.59538 -0.47221
|
|
149 6PY -1.04685 1.14920 -0.95051 -0.34374 -0.27263
|
|
150 6PZ 0.46002 -0.87953 0.50779 0.18795 0.18594
|
|
151 7PX -0.73175 1.39323 -0.76978 -0.54194 -0.28486
|
|
152 7PY -0.50518 0.76978 -0.50437 -0.31289 -0.16447
|
|
153 7PZ 0.37176 -0.57853 0.33402 0.15936 0.27956
|
|
154 8D 0 0.11755 -0.17420 0.10058 0.01707 0.06029
|
|
155 8D+1 0.14332 -0.26070 0.14750 0.06952 0.02923
|
|
156 8D-1 0.08712 -0.14750 0.09038 0.04014 0.01688
|
|
157 8D+2 -0.09971 0.22263 -0.09570 -0.03714 -0.03924
|
|
158 8D-2 -0.21448 0.35278 -0.22263 -0.06434 -0.06797
|
|
159 9D 0 0.15282 -0.35994 0.20781 0.22526 0.09617
|
|
160 9D+1 0.25405 -0.41956 0.23471 0.27857 0.30725
|
|
161 9D-1 0.14473 -0.23471 0.14854 0.16083 0.17739
|
|
162 9D+2 0.00687 0.43442 -0.06890 -0.22122 -0.21311
|
|
163 9D-2 -0.48707 0.57053 -0.43442 -0.38317 -0.36911
|
|
164 10F 0 -0.09406 0.18871 -0.10895 -0.14400 -0.12099
|
|
165 10F+1 0.00973 -0.11276 0.05110 0.03230 0.03277
|
|
166 10F-1 0.05848 -0.05110 0.05376 0.01865 0.01892
|
|
167 10F+2 0.06027 -0.10205 0.05651 0.08281 0.07167
|
|
168 10F-2 0.11438 -0.17436 0.10205 0.14343 0.12413
|
|
169 10F+3 0.07937 0.03468 0.06007 0.00000 0.00000
|
|
170 10F-3 -0.15606 0.26369 -0.15224 -0.16993 -0.19375
|
|
171 5 H 1S 0.49208 0.86777 0.50101 0.17024 0.13580
|
|
172 2S -1.70216 -3.02181 -1.74464 -0.10530 0.22767
|
|
173 3S -2.49442 -4.56203 -2.63389 -1.33623 -0.63701
|
|
174 4S -0.10842 -0.08554 -0.04938 -0.19774 -0.07069
|
|
175 5PX -0.10000 -0.29734 -0.11934 -0.15087 -0.14621
|
|
176 5PY 0.19634 0.11934 0.15954 0.08710 0.08441
|
|
177 5PZ -0.05369 -0.08756 -0.05055 -0.03363 -0.07758
|
|
178 6PX 1.08077 2.27750 1.14920 0.59538 0.47221
|
|
179 6PY -1.04685 -1.14920 -0.95051 -0.34374 -0.27263
|
|
180 6PZ 0.46002 0.87953 0.50779 0.18795 0.18594
|
|
181 7PX 0.73175 1.39323 0.76978 0.54194 0.28486
|
|
182 7PY -0.50518 -0.76978 -0.50437 -0.31289 -0.16447
|
|
183 7PZ 0.37176 0.57853 0.33402 0.15936 0.27956
|
|
184 8D 0 0.11755 0.17420 0.10058 0.01707 0.06029
|
|
185 8D+1 -0.14332 -0.26070 -0.14750 -0.06952 -0.02923
|
|
186 8D-1 0.08712 0.14750 0.09038 0.04014 0.01688
|
|
187 8D+2 -0.09971 -0.22263 -0.09570 -0.03714 -0.03924
|
|
188 8D-2 0.21448 0.35278 0.22263 0.06434 0.06797
|
|
189 9D 0 0.15282 0.35994 0.20781 0.22526 0.09617
|
|
190 9D+1 -0.25405 -0.41956 -0.23471 -0.27857 -0.30725
|
|
191 9D-1 0.14473 0.23471 0.14854 0.16083 0.17739
|
|
192 9D+2 0.00687 -0.43442 -0.06890 -0.22122 -0.21311
|
|
193 9D-2 0.48707 0.57053 0.43442 0.38317 0.36911
|
|
194 10F 0 -0.09406 -0.18871 -0.10895 -0.14400 -0.12099
|
|
195 10F+1 -0.00973 -0.11276 -0.05110 -0.03230 -0.03277
|
|
196 10F-1 0.05848 0.05110 0.05376 0.01865 0.01892
|
|
197 10F+2 0.06027 0.10205 0.05651 0.08281 0.07167
|
|
198 10F-2 -0.11438 -0.17436 -0.10205 -0.14343 -0.12413
|
|
199 10F+3 -0.07937 0.03468 -0.06007 0.00000 0.00000
|
|
200 10F-3 -0.15606 -0.26369 -0.15224 -0.16993 -0.19375
|
|
201 6 H 1S 0.98416 0.00000 -1.00201 -0.17024 0.13580
|
|
202 2S -3.40432 0.00000 3.48929 0.10530 0.22767
|
|
203 3S -4.98884 0.00000 5.26777 1.33623 -0.63701
|
|
204 4S -0.21683 0.00000 0.09877 0.19774 -0.07069
|
|
205 5PX 0.00000 0.09064 0.00000 0.00000 0.00000
|
|
206 5PY 0.36955 0.00000 -0.36624 -0.17421 0.16882
|
|
207 5PZ 0.10739 0.00000 -0.10110 -0.03363 0.07758
|
|
208 6PX 0.00000 -0.28702 0.00000 0.00000 0.00000
|
|
209 6PY -2.91879 0.00000 2.94099 0.68748 -0.54526
|
|
210 6PZ -0.92005 0.00000 1.01559 0.18795 -0.18594
|
|
211 7PX 0.00000 -0.05994 0.00000 0.00000 0.00000
|
|
212 7PY -1.77260 0.00000 1.83766 0.62578 -0.32893
|
|
213 7PZ -0.74353 0.00000 0.66803 0.15936 -0.27956
|
|
214 8D 0 0.23510 0.00000 -0.20115 -0.01707 0.06029
|
|
215 8D+1 0.00000 -0.00522 0.00000 0.00000 0.00000
|
|
216 8D-1 -0.33535 0.00000 0.34586 0.08028 -0.03375
|
|
217 8D+2 0.47120 0.00000 -0.48131 -0.07429 0.07849
|
|
218 8D-2 0.00000 -0.03284 0.00000 0.00000 0.00000
|
|
219 9D 0 0.30564 0.00000 -0.41562 -0.22526 0.09617
|
|
220 9D+1 0.00000 -0.01303 0.00000 0.00000 0.00000
|
|
221 9D-1 -0.58477 0.00000 0.55507 0.32167 -0.35479
|
|
222 9D+2 0.83676 0.00000 -0.82134 -0.44245 0.42622
|
|
223 9D-2 0.00000 -0.18192 0.00000 0.00000 0.00000
|
|
224 10F 0 0.18813 0.00000 -0.21790 -0.14400 0.12099
|
|
225 10F+1 0.00000 0.02426 0.00000 0.00000 0.00000
|
|
226 10F-1 0.07533 0.00000 -0.14226 -0.03730 0.03784
|
|
227 10F+2 0.25838 0.00000 -0.23328 -0.16562 0.14333
|
|
228 10F-2 0.00000 -0.00241 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.06937 0.00000 0.00000 0.00000
|
|
230 10F-3 0.31213 0.00000 -0.30449 -0.16993 0.19375
|
|
231 7 H 1S -0.49208 0.86777 0.50101 -0.17024 0.13580
|
|
232 2S 1.70216 -3.02181 -1.74464 0.10530 0.22767
|
|
233 3S 2.49442 -4.56203 -2.63389 1.33623 -0.63701
|
|
234 4S 0.10842 -0.08554 -0.04938 0.19774 -0.07069
|
|
235 5PX -0.10000 0.29734 0.11934 -0.15087 0.14621
|
|
236 5PY 0.19634 -0.11934 -0.15954 0.08710 -0.08441
|
|
237 5PZ -0.05369 0.08756 0.05055 -0.03363 0.07758
|
|
238 6PX 1.08077 -2.27750 -1.14920 0.59538 -0.47221
|
|
239 6PY -1.04685 1.14920 0.95051 -0.34374 0.27263
|
|
240 6PZ 0.46002 -0.87953 -0.50779 0.18795 -0.18594
|
|
241 7PX 0.73175 -1.39323 -0.76978 0.54194 -0.28486
|
|
242 7PY -0.50518 0.76978 0.50437 -0.31289 0.16447
|
|
243 7PZ 0.37176 -0.57853 -0.33402 0.15936 -0.27956
|
|
244 8D 0 -0.11755 0.17420 0.10058 -0.01707 0.06029
|
|
245 8D+1 0.14332 -0.26070 -0.14750 0.06952 -0.02923
|
|
246 8D-1 -0.08712 0.14750 0.09038 -0.04014 0.01688
|
|
247 8D+2 0.09971 -0.22263 -0.09570 0.03714 -0.03924
|
|
248 8D-2 -0.21448 0.35278 0.22263 -0.06434 0.06797
|
|
249 9D 0 -0.15282 0.35994 0.20781 -0.22526 0.09617
|
|
250 9D+1 0.25405 -0.41956 -0.23471 0.27857 -0.30725
|
|
251 9D-1 -0.14473 0.23471 0.14854 -0.16083 0.17739
|
|
252 9D+2 -0.00687 -0.43442 -0.06890 0.22122 -0.21311
|
|
253 9D-2 -0.48707 0.57053 0.43442 -0.38317 0.36911
|
|
254 10F 0 -0.09406 0.18871 0.10895 -0.14400 0.12099
|
|
255 10F+1 -0.00973 0.11276 0.05110 -0.03230 0.03277
|
|
256 10F-1 0.05848 -0.05110 -0.05376 0.01865 -0.01892
|
|
257 10F+2 0.06027 -0.10205 -0.05651 0.08281 -0.07167
|
|
258 10F-2 -0.11438 0.17436 0.10205 -0.14343 0.12413
|
|
259 10F+3 -0.07937 -0.03468 0.06007 0.00000 0.00000
|
|
260 10F-3 -0.15606 0.26369 0.15224 -0.16993 0.19375
|
|
261 8 H 1S -0.49208 -0.86777 0.50101 -0.17024 0.13580
|
|
262 2S 1.70216 3.02181 -1.74464 0.10530 0.22767
|
|
263 3S 2.49442 4.56203 -2.63389 1.33623 -0.63701
|
|
264 4S 0.10842 0.08554 -0.04938 0.19774 -0.07069
|
|
265 5PX 0.10000 0.29734 -0.11934 0.15087 -0.14621
|
|
266 5PY 0.19634 0.11934 -0.15954 0.08710 -0.08441
|
|
267 5PZ -0.05369 -0.08756 0.05055 -0.03363 0.07758
|
|
268 6PX -1.08077 -2.27750 1.14920 -0.59538 0.47221
|
|
269 6PY -1.04685 -1.14920 0.95051 -0.34374 0.27263
|
|
270 6PZ 0.46002 0.87953 -0.50779 0.18795 -0.18594
|
|
271 7PX -0.73175 -1.39323 0.76978 -0.54194 0.28486
|
|
272 7PY -0.50518 -0.76978 0.50437 -0.31289 0.16447
|
|
273 7PZ 0.37176 0.57853 -0.33402 0.15936 -0.27956
|
|
274 8D 0 -0.11755 -0.17420 0.10058 -0.01707 0.06029
|
|
275 8D+1 -0.14332 -0.26070 0.14750 -0.06952 0.02923
|
|
276 8D-1 -0.08712 -0.14750 0.09038 -0.04014 0.01688
|
|
277 8D+2 0.09971 0.22263 -0.09570 0.03714 -0.03924
|
|
278 8D-2 0.21448 0.35278 -0.22263 0.06434 -0.06797
|
|
279 9D 0 -0.15282 -0.35994 0.20781 -0.22526 0.09617
|
|
280 9D+1 -0.25405 -0.41956 0.23471 -0.27857 0.30725
|
|
281 9D-1 -0.14473 -0.23471 0.14854 -0.16083 0.17739
|
|
282 9D+2 -0.00687 0.43442 -0.06890 0.22122 -0.21311
|
|
283 9D-2 0.48707 0.57053 -0.43442 0.38317 -0.36911
|
|
284 10F 0 -0.09406 -0.18871 0.10895 -0.14400 0.12099
|
|
285 10F+1 0.00973 0.11276 -0.05110 0.03230 -0.03277
|
|
286 10F-1 0.05848 0.05110 -0.05376 0.01865 -0.01892
|
|
287 10F+2 0.06027 0.10205 -0.05651 0.08281 -0.07167
|
|
288 10F-2 0.11438 0.17436 -0.10205 0.14343 -0.12413
|
|
289 10F+3 0.07937 -0.03468 -0.06007 0.00000 0.00000
|
|
290 10F-3 -0.15606 -0.26369 0.15224 -0.16993 0.19375
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40506
|
|
2 2S -0.27520 0.19813
|
|
3 3S -0.00855 0.02604 0.03688
|
|
4 4S -0.05371 0.08057 0.08097 0.18196
|
|
5 5S -0.01366 0.02133 0.02208 0.04987 0.01419
|
|
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 -0.00014 0.00015 0.00065 -0.00214 -0.00092
|
|
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 -0.00024 0.00032 0.00135 -0.00404 -0.00175
|
|
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 0.00029 -0.00054 0.00061 -0.00692 -0.00295
|
|
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 0.00028 -0.00049 -0.00011 -0.00324 -0.00154
|
|
18 10D 0 0.00003 -0.00006 -0.00010 -0.00002 -0.00001
|
|
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 -0.00015 0.00028 0.00021 0.00122 0.00036
|
|
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 -0.00012 0.00020 0.00011 0.00094 0.00033
|
|
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 0.00011 -0.00031 -0.00043 -0.00098 -0.00026
|
|
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 0.00010 -0.00029 -0.00040 -0.00086 -0.00023
|
|
40 14F 0 0.00123 -0.00185 -0.00185 -0.00430 -0.00118
|
|
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 0.00095 -0.00138 -0.00136 -0.00301 -0.00082
|
|
47 15G 0 -0.00008 0.00013 0.00014 0.00035 0.00010
|
|
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 0.00011 -0.00021 -0.00024 -0.00053 -0.00014
|
|
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 0.00179 -0.00283 -0.00277 -0.00694 -0.00008
|
|
57 2S -0.00283 0.00445 0.00435 0.01048 -0.00040
|
|
58 3S -0.00277 0.00435 0.00426 0.00982 -0.00110
|
|
59 4S -0.00694 0.01048 0.00982 0.02391 -0.00147
|
|
60 5S -0.00008 -0.00040 -0.00110 -0.00147 -0.00250
|
|
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 -0.00460 0.00751 0.00757 0.02035 0.00683
|
|
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 -0.00898 0.01468 0.01482 0.03984 0.01339
|
|
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 -0.00785 0.01402 0.01483 0.04101 0.01403
|
|
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 -0.00167 0.00290 0.00285 0.00928 0.00350
|
|
73 10D 0 -0.00037 0.00061 0.00064 0.00161 0.00052
|
|
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 -0.00112 0.00194 0.00206 0.00531 0.00169
|
|
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 -0.00056 0.00121 0.00142 0.00382 0.00127
|
|
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 -0.00011 0.00018 0.00019 0.00045 0.00009
|
|
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
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269 6PY -0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
270 6PZ 0.00001 0.00000 0.00002 0.00000 0.00000
|
|
271 7PX -0.00001 -0.00002 0.00001 0.00000 0.00000
|
|
272 7PY -0.00002 0.00001 -0.00001 0.00000 0.00000
|
|
273 7PZ 0.00001 0.00000 0.00002 0.00000 0.00000
|
|
274 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 257 258 259 260
|
|
256 10F-1 0.00000
|
|
257 10F+2 0.00000 0.00000
|
|
258 10F-2 0.00000 0.00000 0.00000
|
|
259 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
260 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 8 H 1S 0.00000 0.00000 0.00001 0.00002 0.00001
|
|
262 2S 0.00001 0.00000 0.00004 0.00005 0.00002
|
|
263 3S 0.00001 0.00000 0.00006 0.00007 0.00003
|
|
264 4S 0.00000 0.00000 0.00003 0.00003 0.00002
|
|
265 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 262 263 264 265
|
|
261 8 H 1S 0.00537
|
|
262 2S 0.01409 0.03702
|
|
263 3S 0.01952 0.05152 0.07250
|
|
264 4S 0.00675 0.01799 0.02598 0.01014
|
|
265 5PX -0.00028 -0.00074 -0.00099 -0.00031 0.00002
|
|
266 5PY -0.00016 -0.00042 -0.00057 -0.00018 0.00001
|
|
267 5PZ 0.00013 0.00035 0.00046 0.00015 -0.00001
|
|
268 6PX -0.00115 -0.00302 -0.00420 -0.00143 0.00006
|
|
269 6PY -0.00066 -0.00174 -0.00242 -0.00083 0.00003
|
|
270 6PZ 0.00053 0.00140 0.00192 0.00064 -0.00002
|
|
271 7PX -0.00087 -0.00229 -0.00324 -0.00111 0.00005
|
|
272 7PY -0.00050 -0.00132 -0.00187 -0.00064 0.00002
|
|
273 7PZ 0.00043 0.00114 0.00157 0.00055 -0.00002
|
|
274 8D 0 -0.00004 -0.00010 -0.00014 -0.00005 0.00000
|
|
275 8D+1 -0.00007 -0.00017 -0.00024 -0.00008 0.00000
|
|
276 8D-1 -0.00004 -0.00010 -0.00014 -0.00005 0.00000
|
|
277 8D+2 0.00005 0.00013 0.00018 0.00006 0.00000
|
|
278 8D-2 0.00009 0.00022 0.00031 0.00010 0.00000
|
|
279 9D 0 -0.00011 -0.00029 -0.00042 -0.00014 0.00001
|
|
280 9D+1 -0.00018 -0.00048 -0.00066 -0.00024 0.00001
|
|
281 9D-1 -0.00010 -0.00028 -0.00038 -0.00014 0.00000
|
|
282 9D+2 0.00013 0.00033 0.00046 0.00015 -0.00001
|
|
283 9D-2 0.00022 0.00057 0.00079 0.00027 -0.00001
|
|
284 10F 0 -0.00003 -0.00008 -0.00012 -0.00004 0.00000
|
|
285 10F+1 0.00001 0.00002 0.00003 0.00001 0.00000
|
|
286 10F-1 0.00001 0.00001 0.00002 0.00001 0.00000
|
|
287 10F+2 0.00002 0.00005 0.00007 0.00002 0.00000
|
|
288 10F-2 0.00003 0.00008 0.00011 0.00004 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 -0.00004 -0.00011 -0.00016 -0.00005 0.00000
|
|
266 267 268 269 270
|
|
266 5PY 0.00001
|
|
267 5PZ 0.00000 0.00001
|
|
268 6PX 0.00003 -0.00003 0.00026
|
|
269 6PY 0.00003 -0.00001 0.00013 0.00011
|
|
270 6PZ -0.00001 0.00002 -0.00010 -0.00006 0.00009
|
|
271 7PX 0.00002 -0.00001 0.00021 0.00009 -0.00006
|
|
272 7PY 0.00003 -0.00001 0.00009 0.00010 -0.00004
|
|
273 7PZ -0.00001 0.00002 -0.00008 -0.00004 0.00009
|
|
274 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
275 8D+1 0.00000 0.00000 0.00001 0.00001 -0.00001
|
|
276 8D-1 0.00000 0.00000 0.00001 0.00001 -0.00001
|
|
277 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 -0.00002 -0.00001 0.00001
|
|
279 9D 0 0.00000 0.00000 0.00003 0.00002 0.00000
|
|
280 9D+1 0.00000 -0.00001 0.00004 0.00002 -0.00003
|
|
281 9D-1 0.00000 0.00000 0.00002 0.00002 -0.00002
|
|
282 9D+2 0.00000 0.00000 -0.00003 -0.00001 0.00001
|
|
283 9D-2 -0.00001 0.00000 -0.00005 -0.00003 0.00002
|
|
284 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
271 272 273 274 275
|
|
271 7PX 0.00019
|
|
272 7PY 0.00006 0.00012
|
|
273 7PZ -0.00004 -0.00002 0.00011
|
|
274 8D 0 0.00001 0.00000 0.00000 0.00000
|
|
275 8D+1 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
276 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
277 8D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
278 8D-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
279 9D 0 0.00003 0.00001 0.00000 0.00000 0.00000
|
|
280 9D+1 0.00003 0.00001 -0.00003 0.00000 0.00000
|
|
281 9D-1 0.00001 0.00001 -0.00002 0.00000 0.00000
|
|
282 9D+2 -0.00003 0.00000 0.00001 0.00000 0.00000
|
|
283 9D-2 -0.00004 -0.00003 0.00001 0.00000 0.00000
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
276 277 278 279 280
|
|
276 8D-1 0.00000
|
|
277 8D+2 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 0.00000
|
|
279 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
280 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
281 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 282 283 284 285
|
|
281 9D-1 0.00000
|
|
282 9D+2 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00001
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 287 288 289 290
|
|
286 10F-1 0.00000
|
|
287 10F+2 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40506
|
|
2 2S -0.27520 0.19813
|
|
3 3S -0.00855 0.02604 0.03688
|
|
4 4S -0.05371 0.08057 0.08097 0.18196
|
|
5 5S -0.01366 0.02133 0.02208 0.04987 0.01419
|
|
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 -0.00014 0.00015 0.00065 -0.00214 -0.00092
|
|
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 -0.00024 0.00032 0.00135 -0.00404 -0.00175
|
|
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 0.00029 -0.00054 0.00061 -0.00692 -0.00295
|
|
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 0.00028 -0.00049 -0.00011 -0.00324 -0.00154
|
|
18 10D 0 0.00003 -0.00006 -0.00010 -0.00002 -0.00001
|
|
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 -0.00015 0.00028 0.00021 0.00122 0.00036
|
|
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 -0.00012 0.00020 0.00011 0.00094 0.00033
|
|
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 0.00011 -0.00031 -0.00043 -0.00098 -0.00026
|
|
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 0.00010 -0.00029 -0.00040 -0.00086 -0.00023
|
|
40 14F 0 0.00123 -0.00185 -0.00185 -0.00430 -0.00118
|
|
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 0.00095 -0.00138 -0.00136 -0.00301 -0.00082
|
|
47 15G 0 -0.00008 0.00013 0.00014 0.00035 0.00010
|
|
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 0.00011 -0.00021 -0.00024 -0.00053 -0.00014
|
|
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 0.00179 -0.00283 -0.00277 -0.00694 -0.00008
|
|
57 2S -0.00283 0.00445 0.00435 0.01048 -0.00040
|
|
58 3S -0.00277 0.00435 0.00426 0.00982 -0.00110
|
|
59 4S -0.00694 0.01048 0.00982 0.02391 -0.00147
|
|
60 5S -0.00008 -0.00040 -0.00110 -0.00147 -0.00250
|
|
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 -0.00460 0.00751 0.00757 0.02035 0.00683
|
|
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 -0.00898 0.01468 0.01482 0.03984 0.01339
|
|
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 -0.00785 0.01402 0.01483 0.04101 0.01403
|
|
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 -0.00167 0.00290 0.00285 0.00928 0.00350
|
|
73 10D 0 -0.00037 0.00061 0.00064 0.00161 0.00052
|
|
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 -0.00112 0.00194 0.00206 0.00531 0.00169
|
|
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 -0.00056 0.00121 0.00142 0.00382 0.00127
|
|
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 -0.00011 0.00018 0.00019 0.00045 0.00009
|
|
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 -0.00001 -0.00002 -0.00007 -0.00007
|
|
95 14F 0 -0.00050 0.00072 0.00067 0.00169 0.00033
|
|
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 -0.00007 0.00012 0.00012 0.00025 -0.00008
|
|
102 15G 0 -0.00006 0.00011 0.00011 0.00030 0.00008
|
|
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 0.00003 -0.00004 -0.00003 -0.00006 0.00001
|
|
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 -0.00346 0.00560 0.00609 0.01283 0.00343
|
|
112 2S -0.00811 0.01324 0.01448 0.03031 0.00810
|
|
113 3S -0.00751 0.01324 0.01538 0.03123 0.00826
|
|
114 4S -0.00085 0.00138 0.00164 0.00256 0.00052
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.00033 -0.00056 -0.00062 -0.00131 -0.00035
|
|
117 5PZ 0.00014 -0.00022 -0.00023 -0.00056 -0.00016
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY 0.00077 -0.00126 -0.00139 -0.00286 -0.00076
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|
268 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 262 263 264 265
|
|
261 8 H 1S 0.00537
|
|
262 2S 0.01409 0.03702
|
|
263 3S 0.01952 0.05152 0.07250
|
|
264 4S 0.00675 0.01799 0.02598 0.01014
|
|
265 5PX -0.00028 -0.00074 -0.00099 -0.00031 0.00002
|
|
266 5PY -0.00016 -0.00042 -0.00057 -0.00018 0.00001
|
|
267 5PZ 0.00013 0.00035 0.00046 0.00015 -0.00001
|
|
268 6PX -0.00115 -0.00302 -0.00420 -0.00143 0.00006
|
|
269 6PY -0.00066 -0.00174 -0.00242 -0.00083 0.00003
|
|
270 6PZ 0.00053 0.00140 0.00192 0.00064 -0.00002
|
|
271 7PX -0.00087 -0.00229 -0.00324 -0.00111 0.00005
|
|
272 7PY -0.00050 -0.00132 -0.00187 -0.00064 0.00002
|
|
273 7PZ 0.00043 0.00114 0.00157 0.00055 -0.00002
|
|
274 8D 0 -0.00004 -0.00010 -0.00014 -0.00005 0.00000
|
|
275 8D+1 -0.00007 -0.00017 -0.00024 -0.00008 0.00000
|
|
276 8D-1 -0.00004 -0.00010 -0.00014 -0.00005 0.00000
|
|
277 8D+2 0.00005 0.00013 0.00018 0.00006 0.00000
|
|
278 8D-2 0.00009 0.00022 0.00031 0.00010 0.00000
|
|
279 9D 0 -0.00011 -0.00029 -0.00042 -0.00014 0.00001
|
|
280 9D+1 -0.00018 -0.00048 -0.00066 -0.00024 0.00001
|
|
281 9D-1 -0.00010 -0.00028 -0.00038 -0.00014 0.00000
|
|
282 9D+2 0.00013 0.00033 0.00046 0.00015 -0.00001
|
|
283 9D-2 0.00022 0.00057 0.00079 0.00027 -0.00001
|
|
284 10F 0 -0.00003 -0.00008 -0.00012 -0.00004 0.00000
|
|
285 10F+1 0.00001 0.00002 0.00003 0.00001 0.00000
|
|
286 10F-1 0.00001 0.00001 0.00002 0.00001 0.00000
|
|
287 10F+2 0.00002 0.00005 0.00007 0.00002 0.00000
|
|
288 10F-2 0.00003 0.00008 0.00011 0.00004 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 -0.00004 -0.00011 -0.00016 -0.00005 0.00000
|
|
266 267 268 269 270
|
|
266 5PY 0.00001
|
|
267 5PZ 0.00000 0.00001
|
|
268 6PX 0.00003 -0.00003 0.00026
|
|
269 6PY 0.00003 -0.00001 0.00013 0.00011
|
|
270 6PZ -0.00001 0.00002 -0.00010 -0.00006 0.00009
|
|
271 7PX 0.00002 -0.00001 0.00021 0.00009 -0.00006
|
|
272 7PY 0.00003 -0.00001 0.00009 0.00010 -0.00004
|
|
273 7PZ -0.00001 0.00002 -0.00008 -0.00004 0.00009
|
|
274 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
275 8D+1 0.00000 0.00000 0.00001 0.00001 -0.00001
|
|
276 8D-1 0.00000 0.00000 0.00001 0.00001 -0.00001
|
|
277 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 -0.00002 -0.00001 0.00001
|
|
279 9D 0 0.00000 0.00000 0.00003 0.00002 0.00000
|
|
280 9D+1 0.00000 -0.00001 0.00004 0.00002 -0.00003
|
|
281 9D-1 0.00000 0.00000 0.00002 0.00002 -0.00002
|
|
282 9D+2 0.00000 0.00000 -0.00003 -0.00001 0.00001
|
|
283 9D-2 -0.00001 0.00000 -0.00005 -0.00003 0.00002
|
|
284 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
271 272 273 274 275
|
|
271 7PX 0.00019
|
|
272 7PY 0.00006 0.00012
|
|
273 7PZ -0.00004 -0.00002 0.00011
|
|
274 8D 0 0.00001 0.00000 0.00000 0.00000
|
|
275 8D+1 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
276 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
277 8D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
278 8D-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
279 9D 0 0.00003 0.00001 0.00000 0.00000 0.00000
|
|
280 9D+1 0.00003 0.00001 -0.00003 0.00000 0.00000
|
|
281 9D-1 0.00001 0.00001 -0.00002 0.00000 0.00000
|
|
282 9D+2 -0.00003 0.00000 0.00001 0.00000 0.00000
|
|
283 9D-2 -0.00004 -0.00003 0.00001 0.00000 0.00000
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
276 277 278 279 280
|
|
276 8D-1 0.00000
|
|
277 8D+2 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 0.00000
|
|
279 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
280 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
281 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 282 283 284 285
|
|
281 9D-1 0.00000
|
|
282 9D+2 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00001
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 287 288 289 290
|
|
286 10F-1 0.00000
|
|
287 10F+2 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
290 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 0.81012
|
|
2 2S 0.45886 0.39626
|
|
3 3S -0.00574 -0.03332 0.07376
|
|
4 4S -0.01930 -0.06126 0.13850 0.36392
|
|
5 5S -0.00246 -0.00854 0.02450 0.08441 0.02838
|
|
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 -0.00001 -0.00024 -0.00001
|
|
57 2S 0.00000 0.00000 -0.00004 -0.00086 0.00007
|
|
58 3S -0.00001 -0.00004 0.00039 0.00295 -0.00054
|
|
59 4S -0.00024 -0.00086 0.00295 0.01420 -0.00127
|
|
60 5S -0.00001 0.00007 -0.00054 -0.00127 -0.00314
|
|
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 0.00000 0.00020 0.00199 0.00053
|
|
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 -0.00006 -0.00037 0.00290 0.01510 0.00389
|
|
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 -0.00082 -0.00330 0.00998 0.03807 0.01050
|
|
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 -0.00022 -0.00085 0.00230 0.01106 0.00433
|
|
73 10D 0 0.00000 0.00000 0.00004 0.00015 0.00002
|
|
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 -0.00005 -0.00022 0.00081 0.00211 0.00024
|
|
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 -0.00011 -0.00051 0.00133 0.00359 0.00058
|
|
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 0.00000 0.00002 0.00003 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 -0.00008 -0.00024 0.00042 0.00063 0.00002
|
|
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 -0.00001 0.00002 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 0.00067 0.00341 0.00095
|
|
112 2S -0.00025 -0.00114 0.00562 0.02028 0.00566
|
|
113 3S -0.00085 -0.00336 0.01115 0.03471 0.01040
|
|
114 4S -0.00009 -0.00033 0.00115 0.00299 0.00084
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 -0.00001 0.00013 0.00029 0.00003
|
|
117 5PZ 0.00000 0.00000 0.00002 0.00005 0.00001
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY -0.00007 -0.00028 0.00086 0.00168 0.00021
|
|
120 6PZ -0.00001 -0.00004 0.00013 0.00030 0.00004
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 7PY 0.00001 -0.00018 0.00082 0.00156 0.00025
|
|
123 7PZ 0.00000 -0.00004 0.00015 0.00044 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 0.00000 0.00001 0.00001 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 -0.00001 -0.00002 0.00002 0.00002 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 -0.00001 -0.00005 0.00008 0.00011 0.00001
|
|
132 9D+2 -0.00003 -0.00009 0.00015 0.00017 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 0.00001 0.00000 0.00000
|
|
141 4 H 1S 0.00000 -0.00002 0.00067 0.00341 0.00095
|
|
142 2S -0.00025 -0.00114 0.00562 0.02028 0.00566
|
|
143 3S -0.00085 -0.00336 0.01115 0.03471 0.01040
|
|
144 4S -0.00009 -0.00033 0.00115 0.00299 0.00084
|
|
145 5PX 0.00000 -0.00001 0.00010 0.00022 0.00002
|
|
146 5PY 0.00000 0.00000 0.00003 0.00007 0.00001
|
|
147 5PZ 0.00000 0.00000 0.00002 0.00005 0.00001
|
|
148 6PX -0.00005 -0.00021 0.00064 0.00126 0.00016
|
|
149 6PY -0.00002 -0.00007 0.00021 0.00042 0.00005
|
|
150 6PZ -0.00001 -0.00004 0.00013 0.00030 0.00004
|
|
151 7PX 0.00000 -0.00014 0.00061 0.00117 0.00019
|
|
152 7PY 0.00000 -0.00005 0.00020 0.00039 0.00006
|
|
153 7PZ 0.00000 -0.00004 0.00015 0.00044 0.00008
|
|
154 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 9D-1 0.00001
|
|
252 9D+2 0.00000 0.00001
|
|
253 9D-2 0.00000 0.00000 0.00002
|
|
254 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
255 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 2S 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
263 3S 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
264 4S 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
265 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 6PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
269 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 7PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
272 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 257 258 259 260
|
|
256 10F-1 0.00000
|
|
257 10F+2 0.00000 0.00000
|
|
258 10F-2 0.00000 0.00000 0.00000
|
|
259 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
260 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 262 263 264 265
|
|
261 8 H 1S 0.01075
|
|
262 2S 0.02007 0.07403
|
|
263 3S 0.01498 0.08211 0.14499
|
|
264 4S 0.00254 0.01686 0.04256 0.02028
|
|
265 5PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
266 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 6PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
269 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 7PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
272 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 267 268 269 270
|
|
266 5PY 0.00002
|
|
267 5PZ 0.00000 0.00001
|
|
268 6PX 0.00000 0.00000 0.00052
|
|
269 6PY 0.00004 0.00000 0.00000 0.00021
|
|
270 6PZ 0.00000 0.00003 0.00000 0.00000 0.00018
|
|
271 7PX 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
272 7PY 0.00002 0.00000 0.00000 0.00015 0.00000
|
|
273 7PZ 0.00000 0.00002 0.00000 0.00000 0.00013
|
|
274 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 272 273 274 275
|
|
271 7PX 0.00038
|
|
272 7PY 0.00000 0.00023
|
|
273 7PZ 0.00000 0.00000 0.00022
|
|
274 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
275 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 277 278 279 280
|
|
276 8D-1 0.00000
|
|
277 8D+2 0.00000 0.00000
|
|
278 8D-2 0.00000 0.00000 0.00000
|
|
279 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
280 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
281 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 282 283 284 285
|
|
281 9D-1 0.00001
|
|
282 9D+2 0.00000 0.00001
|
|
283 9D-2 0.00000 0.00000 0.00002
|
|
284 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
285 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 287 288 289 290
|
|
286 10F-1 0.00000
|
|
287 10F+2 0.00000 0.00000
|
|
288 10F-2 0.00000 0.00000 0.00000
|
|
289 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
290 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.23607 0.61804 0.61804 0.00000
|
|
2 2S 0.72948 0.36474 0.36474 0.00000
|
|
3 3S 0.27949 0.13974 0.13974 0.00000
|
|
4 4S 0.77740 0.38870 0.38870 0.00000
|
|
5 5S 0.18122 0.09061 0.09061 0.00000
|
|
6 6PX 0.09043 0.04522 0.04522 0.00000
|
|
7 6PY 0.09043 0.04522 0.04522 0.00000
|
|
8 6PZ 0.08677 0.04339 0.04339 0.00000
|
|
9 7PX 0.31962 0.15981 0.15981 0.00000
|
|
10 7PY 0.31962 0.15981 0.15981 0.00000
|
|
11 7PZ 0.31490 0.15745 0.15745 0.00000
|
|
12 8PX 0.46111 0.23056 0.23056 0.00000
|
|
13 8PY 0.46111 0.23056 0.23056 0.00000
|
|
14 8PZ 0.42884 0.21442 0.21442 0.00000
|
|
15 9PX 0.12457 0.06229 0.06229 0.00000
|
|
16 9PY 0.12457 0.06229 0.06229 0.00000
|
|
17 9PZ 0.07296 0.03648 0.03648 0.00000
|
|
18 10D 0 0.00104 0.00052 0.00052 0.00000
|
|
19 10D+1 0.00069 0.00034 0.00034 0.00000
|
|
20 10D-1 0.00069 0.00034 0.00034 0.00000
|
|
21 10D+2 0.00081 0.00040 0.00040 0.00000
|
|
22 10D-2 0.00081 0.00040 0.00040 0.00000
|
|
23 11D 0 0.01073 0.00536 0.00536 0.00000
|
|
24 11D+1 0.00650 0.00325 0.00325 0.00000
|
|
25 11D-1 0.00650 0.00325 0.00325 0.00000
|
|
26 11D+2 0.00564 0.00282 0.00282 0.00000
|
|
27 11D-2 0.00564 0.00282 0.00282 0.00000
|
|
28 12D 0 0.00727 0.00364 0.00364 0.00000
|
|
29 12D+1 0.01315 0.00657 0.00657 0.00000
|
|
30 12D-1 0.01315 0.00657 0.00657 0.00000
|
|
31 12D+2 0.00801 0.00401 0.00401 0.00000
|
|
32 12D-2 0.00801 0.00401 0.00401 0.00000
|
|
33 13F 0 0.00027 0.00014 0.00014 0.00000
|
|
34 13F+1 0.00009 0.00004 0.00004 0.00000
|
|
35 13F-1 0.00009 0.00004 0.00004 0.00000
|
|
36 13F+2 0.00009 0.00004 0.00004 0.00000
|
|
37 13F-2 0.00009 0.00004 0.00004 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00023 0.00012 0.00012 0.00000
|
|
40 14F 0 0.00260 0.00130 0.00130 0.00000
|
|
41 14F+1 0.00079 0.00040 0.00040 0.00000
|
|
42 14F-1 0.00079 0.00040 0.00040 0.00000
|
|
43 14F+2 -0.00012 -0.00006 -0.00006 0.00000
|
|
44 14F-2 -0.00012 -0.00006 -0.00006 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00160 0.00080 0.00080 0.00000
|
|
47 15G 0 0.00018 0.00009 0.00009 0.00000
|
|
48 15G+1 0.00013 0.00006 0.00006 0.00000
|
|
49 15G-1 0.00013 0.00006 0.00006 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 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 0.00013 0.00007 0.00007 0.00000
|
|
54 15G+4 0.00006 0.00003 0.00003 0.00000
|
|
55 15G-4 0.00006 0.00003 0.00003 0.00000
|
|
56 2 C 1S 1.23607 0.61804 0.61804 0.00000
|
|
57 2S 0.72948 0.36474 0.36474 0.00000
|
|
58 3S 0.27949 0.13974 0.13974 0.00000
|
|
59 4S 0.77740 0.38870 0.38870 0.00000
|
|
60 5S 0.18122 0.09061 0.09061 0.00000
|
|
61 6PX 0.09043 0.04522 0.04522 0.00000
|
|
62 6PY 0.09043 0.04522 0.04522 0.00000
|
|
63 6PZ 0.08677 0.04339 0.04339 0.00000
|
|
64 7PX 0.31962 0.15981 0.15981 0.00000
|
|
65 7PY 0.31962 0.15981 0.15981 0.00000
|
|
66 7PZ 0.31490 0.15745 0.15745 0.00000
|
|
67 8PX 0.46111 0.23056 0.23056 0.00000
|
|
68 8PY 0.46111 0.23056 0.23056 0.00000
|
|
69 8PZ 0.42884 0.21442 0.21442 0.00000
|
|
70 9PX 0.12457 0.06229 0.06229 0.00000
|
|
71 9PY 0.12457 0.06229 0.06229 0.00000
|
|
72 9PZ 0.07296 0.03648 0.03648 0.00000
|
|
73 10D 0 0.00104 0.00052 0.00052 0.00000
|
|
74 10D+1 0.00069 0.00034 0.00034 0.00000
|
|
75 10D-1 0.00069 0.00034 0.00034 0.00000
|
|
76 10D+2 0.00081 0.00040 0.00040 0.00000
|
|
77 10D-2 0.00081 0.00040 0.00040 0.00000
|
|
78 11D 0 0.01073 0.00536 0.00536 0.00000
|
|
79 11D+1 0.00650 0.00325 0.00325 0.00000
|
|
80 11D-1 0.00650 0.00325 0.00325 0.00000
|
|
81 11D+2 0.00564 0.00282 0.00282 0.00000
|
|
82 11D-2 0.00564 0.00282 0.00282 0.00000
|
|
83 12D 0 0.00727 0.00364 0.00364 0.00000
|
|
84 12D+1 0.01315 0.00657 0.00657 0.00000
|
|
85 12D-1 0.01315 0.00657 0.00657 0.00000
|
|
86 12D+2 0.00801 0.00401 0.00401 0.00000
|
|
87 12D-2 0.00801 0.00401 0.00401 0.00000
|
|
88 13F 0 0.00027 0.00014 0.00014 0.00000
|
|
89 13F+1 0.00009 0.00004 0.00004 0.00000
|
|
90 13F-1 0.00009 0.00004 0.00004 0.00000
|
|
91 13F+2 0.00009 0.00004 0.00004 0.00000
|
|
92 13F-2 0.00009 0.00004 0.00004 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00023 0.00012 0.00012 0.00000
|
|
95 14F 0 0.00260 0.00130 0.00130 0.00000
|
|
96 14F+1 0.00079 0.00040 0.00040 0.00000
|
|
97 14F-1 0.00079 0.00040 0.00040 0.00000
|
|
98 14F+2 -0.00012 -0.00006 -0.00006 0.00000
|
|
99 14F-2 -0.00012 -0.00006 -0.00006 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00160 0.00080 0.00080 0.00000
|
|
102 15G 0 0.00018 0.00009 0.00009 0.00000
|
|
103 15G+1 0.00013 0.00006 0.00006 0.00000
|
|
104 15G-1 0.00013 0.00006 0.00006 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00000 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 0.00013 0.00007 0.00007 0.00000
|
|
109 15G+4 0.00006 0.00003 0.00003 0.00000
|
|
110 15G-4 0.00006 0.00003 0.00003 0.00000
|
|
111 3 H 1S 0.06900 0.03450 0.03450 0.00000
|
|
112 2S 0.31038 0.15519 0.15519 0.00000
|
|
113 3S 0.43968 0.21984 0.21984 0.00000
|
|
114 4S 0.07883 0.03942 0.03942 0.00000
|
|
115 5PX 0.00023 0.00012 0.00012 0.00000
|
|
116 5PY 0.00125 0.00062 0.00062 0.00000
|
|
117 5PZ 0.00037 0.00019 0.00019 0.00000
|
|
118 6PX 0.00196 0.00098 0.00098 0.00000
|
|
119 6PY 0.00858 0.00429 0.00429 0.00000
|
|
120 6PZ 0.00332 0.00166 0.00166 0.00000
|
|
121 7PX 0.00718 0.00359 0.00359 0.00000
|
|
122 7PY 0.00423 0.00212 0.00212 0.00000
|
|
123 7PZ 0.00659 0.00329 0.00329 0.00000
|
|
124 8D 0 0.00005 0.00003 0.00003 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00013 0.00006 0.00006 0.00000
|
|
127 8D+2 0.00015 0.00007 0.00007 0.00000
|
|
128 8D-2 0.00008 0.00004 0.00004 0.00000
|
|
129 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
130 9D+1 0.00014 0.00007 0.00007 0.00000
|
|
131 9D-1 0.00095 0.00048 0.00048 0.00000
|
|
132 9D+2 0.00050 0.00025 0.00025 0.00000
|
|
133 9D-2 0.00075 0.00037 0.00037 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 0.00006 0.00003 0.00003 0.00000
|
|
137 10F+2 0.00004 0.00002 0.00002 0.00000
|
|
138 10F-2 0.00001 0.00001 0.00001 0.00000
|
|
139 10F+3 0.00005 0.00003 0.00003 0.00000
|
|
140 10F-3 0.00003 0.00002 0.00002 0.00000
|
|
141 4 H 1S 0.06900 0.03450 0.03450 0.00000
|
|
142 2S 0.31038 0.15519 0.15519 0.00000
|
|
143 3S 0.43968 0.21984 0.21984 0.00000
|
|
144 4S 0.07883 0.03942 0.03942 0.00000
|
|
145 5PX 0.00100 0.00050 0.00050 0.00000
|
|
146 5PY 0.00049 0.00024 0.00024 0.00000
|
|
147 5PZ 0.00037 0.00019 0.00019 0.00000
|
|
148 6PX 0.00692 0.00346 0.00346 0.00000
|
|
149 6PY 0.00361 0.00181 0.00181 0.00000
|
|
150 6PZ 0.00332 0.00166 0.00166 0.00000
|
|
151 7PX 0.00497 0.00248 0.00248 0.00000
|
|
152 7PY 0.00644 0.00322 0.00322 0.00000
|
|
153 7PZ 0.00659 0.00329 0.00329 0.00000
|
|
154 8D 0 0.00005 0.00003 0.00003 0.00000
|
|
155 8D+1 0.00010 0.00005 0.00005 0.00000
|
|
156 8D-1 0.00004 0.00002 0.00002 0.00000
|
|
157 8D+2 0.00010 0.00005 0.00005 0.00000
|
|
158 8D-2 0.00013 0.00007 0.00007 0.00000
|
|
159 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
160 9D+1 0.00075 0.00037 0.00037 0.00000
|
|
161 9D-1 0.00034 0.00017 0.00017 0.00000
|
|
162 9D+2 0.00068 0.00034 0.00034 0.00000
|
|
163 9D-2 0.00056 0.00028 0.00028 0.00000
|
|
164 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
165 10F+1 0.00005 0.00002 0.00002 0.00000
|
|
166 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
167 10F+2 0.00002 0.00001 0.00001 0.00000
|
|
168 10F-2 0.00003 0.00002 0.00002 0.00000
|
|
169 10F+3 0.00005 0.00003 0.00003 0.00000
|
|
170 10F-3 0.00003 0.00002 0.00002 0.00000
|
|
171 5 H 1S 0.06900 0.03450 0.03450 0.00000
|
|
172 2S 0.31038 0.15519 0.15519 0.00000
|
|
173 3S 0.43968 0.21984 0.21984 0.00000
|
|
174 4S 0.07883 0.03942 0.03942 0.00000
|
|
175 5PX 0.00100 0.00050 0.00050 0.00000
|
|
176 5PY 0.00049 0.00024 0.00024 0.00000
|
|
177 5PZ 0.00037 0.00019 0.00019 0.00000
|
|
178 6PX 0.00692 0.00346 0.00346 0.00000
|
|
179 6PY 0.00361 0.00181 0.00181 0.00000
|
|
180 6PZ 0.00332 0.00166 0.00166 0.00000
|
|
181 7PX 0.00497 0.00248 0.00248 0.00000
|
|
182 7PY 0.00644 0.00322 0.00322 0.00000
|
|
183 7PZ 0.00659 0.00329 0.00329 0.00000
|
|
184 8D 0 0.00005 0.00003 0.00003 0.00000
|
|
185 8D+1 0.00010 0.00005 0.00005 0.00000
|
|
186 8D-1 0.00004 0.00002 0.00002 0.00000
|
|
187 8D+2 0.00010 0.00005 0.00005 0.00000
|
|
188 8D-2 0.00013 0.00007 0.00007 0.00000
|
|
189 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
190 9D+1 0.00075 0.00037 0.00037 0.00000
|
|
191 9D-1 0.00034 0.00017 0.00017 0.00000
|
|
192 9D+2 0.00068 0.00034 0.00034 0.00000
|
|
193 9D-2 0.00056 0.00028 0.00028 0.00000
|
|
194 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
195 10F+1 0.00005 0.00002 0.00002 0.00000
|
|
196 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
197 10F+2 0.00002 0.00001 0.00001 0.00000
|
|
198 10F-2 0.00003 0.00002 0.00002 0.00000
|
|
199 10F+3 0.00005 0.00003 0.00003 0.00000
|
|
200 10F-3 0.00003 0.00002 0.00002 0.00000
|
|
201 6 H 1S 0.06900 0.03450 0.03450 0.00000
|
|
202 2S 0.31038 0.15519 0.15519 0.00000
|
|
203 3S 0.43968 0.21984 0.21984 0.00000
|
|
204 4S 0.07883 0.03942 0.03942 0.00000
|
|
205 5PX 0.00023 0.00012 0.00012 0.00000
|
|
206 5PY 0.00125 0.00062 0.00062 0.00000
|
|
207 5PZ 0.00037 0.00019 0.00019 0.00000
|
|
208 6PX 0.00196 0.00098 0.00098 0.00000
|
|
209 6PY 0.00858 0.00429 0.00429 0.00000
|
|
210 6PZ 0.00332 0.00166 0.00166 0.00000
|
|
211 7PX 0.00718 0.00359 0.00359 0.00000
|
|
212 7PY 0.00423 0.00212 0.00212 0.00000
|
|
213 7PZ 0.00659 0.00329 0.00329 0.00000
|
|
214 8D 0 0.00005 0.00003 0.00003 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00013 0.00006 0.00006 0.00000
|
|
217 8D+2 0.00015 0.00007 0.00007 0.00000
|
|
218 8D-2 0.00008 0.00004 0.00004 0.00000
|
|
219 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
220 9D+1 0.00014 0.00007 0.00007 0.00000
|
|
221 9D-1 0.00095 0.00048 0.00048 0.00000
|
|
222 9D+2 0.00050 0.00025 0.00025 0.00000
|
|
223 9D-2 0.00075 0.00037 0.00037 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 0.00006 0.00003 0.00003 0.00000
|
|
227 10F+2 0.00004 0.00002 0.00002 0.00000
|
|
228 10F-2 0.00001 0.00001 0.00001 0.00000
|
|
229 10F+3 0.00005 0.00003 0.00003 0.00000
|
|
230 10F-3 0.00003 0.00002 0.00002 0.00000
|
|
231 7 H 1S 0.06900 0.03450 0.03450 0.00000
|
|
232 2S 0.31038 0.15519 0.15519 0.00000
|
|
233 3S 0.43968 0.21984 0.21984 0.00000
|
|
234 4S 0.07883 0.03942 0.03942 0.00000
|
|
235 5PX 0.00100 0.00050 0.00050 0.00000
|
|
236 5PY 0.00049 0.00024 0.00024 0.00000
|
|
237 5PZ 0.00037 0.00019 0.00019 0.00000
|
|
238 6PX 0.00692 0.00346 0.00346 0.00000
|
|
239 6PY 0.00361 0.00181 0.00181 0.00000
|
|
240 6PZ 0.00332 0.00166 0.00166 0.00000
|
|
241 7PX 0.00497 0.00248 0.00248 0.00000
|
|
242 7PY 0.00644 0.00322 0.00322 0.00000
|
|
243 7PZ 0.00659 0.00329 0.00329 0.00000
|
|
244 8D 0 0.00005 0.00003 0.00003 0.00000
|
|
245 8D+1 0.00010 0.00005 0.00005 0.00000
|
|
246 8D-1 0.00004 0.00002 0.00002 0.00000
|
|
247 8D+2 0.00010 0.00005 0.00005 0.00000
|
|
248 8D-2 0.00013 0.00007 0.00007 0.00000
|
|
249 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
250 9D+1 0.00075 0.00037 0.00037 0.00000
|
|
251 9D-1 0.00034 0.00017 0.00017 0.00000
|
|
252 9D+2 0.00068 0.00034 0.00034 0.00000
|
|
253 9D-2 0.00056 0.00028 0.00028 0.00000
|
|
254 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
255 10F+1 0.00005 0.00002 0.00002 0.00000
|
|
256 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
257 10F+2 0.00002 0.00001 0.00001 0.00000
|
|
258 10F-2 0.00003 0.00002 0.00002 0.00000
|
|
259 10F+3 0.00005 0.00003 0.00003 0.00000
|
|
260 10F-3 0.00003 0.00002 0.00002 0.00000
|
|
261 8 H 1S 0.06900 0.03450 0.03450 0.00000
|
|
262 2S 0.31038 0.15519 0.15519 0.00000
|
|
263 3S 0.43968 0.21984 0.21984 0.00000
|
|
264 4S 0.07883 0.03942 0.03942 0.00000
|
|
265 5PX 0.00100 0.00050 0.00050 0.00000
|
|
266 5PY 0.00049 0.00024 0.00024 0.00000
|
|
267 5PZ 0.00037 0.00019 0.00019 0.00000
|
|
268 6PX 0.00692 0.00346 0.00346 0.00000
|
|
269 6PY 0.00361 0.00181 0.00181 0.00000
|
|
270 6PZ 0.00332 0.00166 0.00166 0.00000
|
|
271 7PX 0.00497 0.00248 0.00248 0.00000
|
|
272 7PY 0.00644 0.00322 0.00322 0.00000
|
|
273 7PZ 0.00659 0.00329 0.00329 0.00000
|
|
274 8D 0 0.00005 0.00003 0.00003 0.00000
|
|
275 8D+1 0.00010 0.00005 0.00005 0.00000
|
|
276 8D-1 0.00004 0.00002 0.00002 0.00000
|
|
277 8D+2 0.00010 0.00005 0.00005 0.00000
|
|
278 8D-2 0.00013 0.00007 0.00007 0.00000
|
|
279 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
280 9D+1 0.00075 0.00037 0.00037 0.00000
|
|
281 9D-1 0.00034 0.00017 0.00017 0.00000
|
|
282 9D+2 0.00068 0.00034 0.00034 0.00000
|
|
283 9D-2 0.00056 0.00028 0.00028 0.00000
|
|
284 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
285 10F+1 0.00005 0.00002 0.00002 0.00000
|
|
286 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
287 10F+2 0.00002 0.00001 0.00001 0.00000
|
|
288 10F-2 0.00003 0.00002 0.00002 0.00000
|
|
289 10F+3 0.00005 0.00003 0.00003 0.00000
|
|
290 10F-3 0.00003 0.00002 0.00002 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.671780 0.373893 0.420776 0.420776 0.420776 -0.037885
|
|
2 C 0.373893 4.671780 -0.037885 -0.037885 -0.037885 0.420776
|
|
3 H 0.420776 -0.037885 0.611844 -0.028800 -0.028800 0.007272
|
|
4 H 0.420776 -0.037885 -0.028800 0.611844 -0.028800 -0.004595
|
|
5 H 0.420776 -0.037885 -0.028800 -0.028800 0.611844 -0.004595
|
|
6 H -0.037885 0.420776 0.007272 -0.004595 -0.004595 0.611844
|
|
7 H -0.037885 0.420776 -0.004595 -0.004595 0.007272 -0.028800
|
|
8 H -0.037885 0.420776 -0.004595 0.007272 -0.004595 -0.028800
|
|
7 8
|
|
1 C -0.037885 -0.037885
|
|
2 C 0.420776 0.420776
|
|
3 H -0.004595 -0.004595
|
|
4 H -0.004595 0.007272
|
|
5 H 0.007272 -0.004595
|
|
6 H -0.028800 -0.028800
|
|
7 H 0.611844 -0.028800
|
|
8 H -0.028800 0.611844
|
|
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
|
|
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 8
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
3 H 0.000000 0.000000
|
|
4 H 0.000000 0.000000
|
|
5 H 0.000000 0.000000
|
|
6 H 0.000000 0.000000
|
|
7 H 0.000000 0.000000
|
|
8 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.194347 0.000000
|
|
2 C -0.194347 0.000000
|
|
3 H 0.064782 0.000000
|
|
4 H 0.064782 0.000000
|
|
5 H 0.064782 0.000000
|
|
6 H 0.064782 0.000000
|
|
7 H 0.064782 0.000000
|
|
8 H 0.064782 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>= 110.2792
|
|
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= -14.9585 YY= -14.9585 ZZ= -15.6726
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.2380 YY= 0.2380 ZZ= -0.4760
|
|
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= -29.8086 YYYY= -29.8086 ZZZZ= -95.9930 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4296 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -9.9362 XXZZ= -19.9055 YYZZ= -19.9055
|
|
XXYZ= -1.4296 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.214222410300D+01 E-N=-2.680605101135D+02 KE= 7.914908981389D+01
|
|
Symmetry AG KE= 3.901409418258D+01
|
|
Symmetry BG KE= 2.056848127796D+00
|
|
Symmetry AU KE= 1.785801120798D+00
|
|
Symmetry BU KE= 3.629234638271D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -11.212424 16.018606
|
|
2 (A2U)--O -11.211825 16.026088
|
|
3 (A1G)--O -1.015513 1.258649
|
|
4 (A2U)--O -0.840471 1.227185
|
|
5 (EU)--O -0.594773 0.892901
|
|
6 (EU)--O -0.594773 0.892901
|
|
7 (A1G)--O -0.509702 1.201368
|
|
8 (EG)--O -0.485905 1.028424
|
|
9 (EG)--O -0.485905 1.028424
|
|
10 (A1G)--V 0.113130 0.294874
|
|
11 (A2U)--V 0.149391 0.342096
|
|
12 (EU)--V 0.177862 0.332818
|
|
13 (EU)--V 0.177862 0.332818
|
|
14 (EG)--V 0.205114 0.332414
|
|
15 (EG)--V 0.205114 0.332414
|
|
16 (A1G)--V 0.284582 0.429665
|
|
17 (A2U)--V 0.292878 0.446560
|
|
18 (EG)--V 0.303467 0.423638
|
|
19 (EG)--V 0.303467 0.423638
|
|
20 (EU)--V 0.333866 0.485161
|
|
21 (EU)--V 0.333866 0.485161
|
|
22 (A1G)--V 0.466870 1.010125
|
|
23 (EU)--V 0.487747 1.036784
|
|
24 (EU)--V 0.487747 1.036784
|
|
25 (A2U)--V 0.524432 1.373744
|
|
26 (A2U)--V 0.550615 1.366176
|
|
27 (EG)--V 0.556714 1.117496
|
|
28 (EG)--V 0.556714 1.117496
|
|
29 (EU)--V 0.590831 0.806237
|
|
30 (EU)--V 0.590831 0.806237
|
|
31 (A2U)--V 0.656119 0.912132
|
|
32 (A1G)--V 0.686200 1.005742
|
|
33 (A1U)--V 0.786661 0.867531
|
|
34 (EG)--V 0.786985 1.020077
|
|
35 (EG)--V 0.786985 1.020077
|
|
36 (A1G)--V 0.867028 1.151165
|
|
37 (EG)--V 0.877511 1.078522
|
|
38 (EG)--V 0.877511 1.078522
|
|
39 (A2G)--V 0.880629 0.962834
|
|
40 (EU)--V 0.910793 1.300236
|
|
41 (EU)--V 0.910793 1.300236
|
|
42 (EG)--V 0.952418 1.191411
|
|
43 (EG)--V 0.952418 1.191411
|
|
44 (A2U)--V 0.991142 1.738242
|
|
45 (A1G)--V 1.029377 1.169717
|
|
46 (A2U)--V 1.050231 1.543006
|
|
47 (EU)--V 1.087165 1.264133
|
|
48 (EU)--V 1.087165 1.264133
|
|
49 (EU)--V 1.138599 1.458662
|
|
50 (EU)--V 1.138599 1.458662
|
|
51 (A1G)--V 1.182324 1.974093
|
|
52 (EG)--V 1.188122 1.419144
|
|
53 (EG)--V 1.188122 1.419144
|
|
54 (A2U)--V 1.210910 1.884177
|
|
55 (EU)--V 1.225382 1.460099
|
|
56 (EU)--V 1.225382 1.460099
|
|
57 (EG)--V 1.258931 1.625251
|
|
58 (EG)--V 1.258931 1.625251
|
|
59 (A1G)--V 1.574565 2.268329
|
|
60 (EG)--V 1.604224 2.114808
|
|
61 (EG)--V 1.604224 2.114808
|
|
62 (A2U)--V 1.659018 2.201723
|
|
63 (EU)--V 1.665024 1.996974
|
|
64 (EU)--V 1.665024 1.996974
|
|
65 (A1G)--V 1.844583 2.285191
|
|
66 (EU)--V 1.913655 2.812253
|
|
67 (EU)--V 1.913655 2.812253
|
|
68 (A1U)--V 1.965943 2.174784
|
|
69 (A2U)--V 1.976206 2.916803
|
|
70 (EG)--V 2.020250 2.559350
|
|
71 (EG)--V 2.020250 2.559350
|
|
72 (A1G)--V 2.040593 2.677194
|
|
73 (EG)--V 2.072367 2.466805
|
|
74 (EG)--V 2.072367 2.466805
|
|
75 (EU)--V 2.115953 2.590169
|
|
76 (EU)--V 2.115953 2.590169
|
|
77 (A2G)--V 2.131946 2.401837
|
|
78 (EG)--V 2.164374 2.690212
|
|
79 (EG)--V 2.164374 2.690212
|
|
80 (A2U)--V 2.208489 2.785623
|
|
81 (EU)--V 2.255165 2.555899
|
|
82 (EU)--V 2.255165 2.555899
|
|
83 (A1U)--V 2.294753 2.487777
|
|
84 (EU)--V 2.320315 2.747882
|
|
85 (EU)--V 2.320315 2.747882
|
|
86 (A2U)--V 2.388078 3.013144
|
|
87 (EG)--V 2.399596 2.596802
|
|
88 (EG)--V 2.399596 2.596802
|
|
89 (A1G)--V 2.417550 3.360126
|
|
90 (A2G)--V 2.438816 2.568396
|
|
91 (EU)--V 2.534637 2.868373
|
|
92 (EU)--V 2.534637 2.868373
|
|
93 (EG)--V 2.613333 3.087172
|
|
94 (EG)--V 2.613333 3.087172
|
|
95 (A1G)--V 2.664339 3.403686
|
|
96 (A2U)--V 2.667964 3.262936
|
|
97 (EU)--V 2.699882 2.952532
|
|
98 (EU)--V 2.699882 2.952532
|
|
99 (EG)--V 2.753666 3.002594
|
|
100 (EG)--V 2.753666 3.002594
|
|
101 (EU)--V 2.763089 2.974553
|
|
102 (EU)--V 2.763089 2.974553
|
|
103 (A2U)--V 2.809460 3.221391
|
|
104 (EG)--V 2.887150 3.115263
|
|
105 (EG)--V 2.887150 3.115263
|
|
106 (A1G)--V 2.889975 3.163001
|
|
107 (EG)--V 2.912357 3.105777
|
|
108 (EG)--V 2.912357 3.105777
|
|
109 (A1G)--V 3.052391 4.105301
|
|
110 (A1U)--V 3.083325 3.233966
|
|
111 (A2G)--V 3.161610 3.338094
|
|
112 (EU)--V 3.194368 3.524423
|
|
113 (EU)--V 3.194368 3.524423
|
|
114 (A2U)--V 3.194677 3.544390
|
|
115 (A1U)--V 3.308978 3.525586
|
|
116 (EG)--V 3.339966 3.616248
|
|
117 (EG)--V 3.339966 3.616248
|
|
118 (EU)--V 3.371613 3.575338
|
|
119 (EU)--V 3.371613 3.575338
|
|
120 (A2U)--V 3.385658 3.846982
|
|
121 (A1G)--V 3.395781 3.942822
|
|
122 (EG)--V 3.458714 3.807178
|
|
123 (EG)--V 3.458714 3.807178
|
|
124 (EU)--V 3.467010 3.918141
|
|
125 (EU)--V 3.467010 3.918141
|
|
126 (A1G)--V 3.641152 4.185887
|
|
127 (EG)--V 3.692093 4.262469
|
|
128 (EG)--V 3.692093 4.262469
|
|
129 (A2U)--V 3.713373 4.315002
|
|
130 (A1G)--V 3.747025 4.424249
|
|
131 (EU)--V 3.819020 4.675134
|
|
132 (EU)--V 3.819020 4.675134
|
|
133 (EU)--V 4.076426 4.439576
|
|
134 (EU)--V 4.076426 4.439576
|
|
135 (EG)--V 4.105908 5.051702
|
|
136 (EG)--V 4.105908 5.051702
|
|
137 (A2G)--V 4.132335 4.370700
|
|
138 (A2U)--V 4.146551 5.470133
|
|
139 (A1G)--V 4.158223 5.444901
|
|
140 (EG)--V 4.189631 4.859747
|
|
141 (EG)--V 4.189631 4.859747
|
|
142 (EU)--V 4.220348 4.860643
|
|
143 (EU)--V 4.220348 4.860643
|
|
144 (A2U)--V 4.368676 5.355801
|
|
145 (EG)--V 5.502879 6.065349
|
|
146 (EG)--V 5.502879 6.065349
|
|
147 (EU)--V 5.561273 6.315172
|
|
148 (EU)--V 5.561273 6.315172
|
|
149 (EG)--V 5.667810 6.539661
|
|
150 (EG)--V 5.667810 6.539661
|
|
151 (A1U)--V 5.668780 6.290181
|
|
152 (A1G)--V 5.675445 8.040255
|
|
153 (A2U)--V 5.730198 7.229069
|
|
154 (EU)--V 5.828254 6.414714
|
|
155 (EU)--V 5.828254 6.414714
|
|
156 (A2G)--V 5.867052 6.521746
|
|
157 (EU)--V 6.055301 6.729757
|
|
158 (EU)--V 6.055301 6.729757
|
|
159 (A1G)--V 6.055948 6.914868
|
|
160 (EG)--V 6.149523 7.130576
|
|
161 (EG)--V 6.149523 7.130576
|
|
162 (EG)--V 6.222988 6.941426
|
|
163 (EG)--V 6.222988 6.941426
|
|
164 (A2G)--V 6.245163 6.462081
|
|
165 (A2U)--V 6.275079 7.029088
|
|
166 (A1U)--V 6.278737 6.519023
|
|
167 (EU)--V 6.292764 7.797432
|
|
168 (EU)--V 6.292764 7.797432
|
|
169 (EG)--V 6.404046 6.815357
|
|
170 (EG)--V 6.404046 6.815357
|
|
171 (EU)--V 6.420986 7.452107
|
|
172 (EU)--V 6.420986 7.452107
|
|
173 (A2U)--V 6.454784 7.261304
|
|
174 (A1U)--V 6.474417 7.004725
|
|
175 (EU)--V 6.495851 7.175185
|
|
176 (EU)--V 6.495851 7.175185
|
|
177 (A2U)--V 6.528855 7.259323
|
|
178 (EG)--V 6.552716 7.382707
|
|
179 (EG)--V 6.552716 7.382707
|
|
180 (EG)--V 6.579365 7.497525
|
|
181 (EG)--V 6.579365 7.497525
|
|
182 (A1G)--V 6.583165 7.585655
|
|
183 (A2G)--V 6.609041 7.106537
|
|
184 (A1G)--V 6.676072 7.677280
|
|
185 (A1G)--V 6.695119 7.559976
|
|
186 (EU)--V 6.757373 7.621851
|
|
187 (EU)--V 6.757373 7.621851
|
|
188 (A2U)--V 6.774174 8.472811
|
|
189 (EG)--V 6.820328 7.815202
|
|
190 (EG)--V 6.820328 7.815202
|
|
191 (EU)--V 7.023642 8.263922
|
|
192 (EU)--V 7.023642 8.263922
|
|
193 (EU)--V 7.068330 8.128011
|
|
194 (EU)--V 7.068330 8.128011
|
|
195 (A1U)--V 7.102519 7.412704
|
|
196 (A1G)--V 7.103467 8.194158
|
|
197 (EU)--V 7.266255 8.567061
|
|
198 (EU)--V 7.266255 8.567061
|
|
199 (EG)--V 7.305052 9.350238
|
|
200 (EG)--V 7.305052 9.350238
|
|
201 (A2U)--V 7.407889 8.441238
|
|
202 (A2G)--V 7.613025 8.024160
|
|
203 (EG)--V 7.619138 8.372440
|
|
204 (EG)--V 7.619138 8.372440
|
|
205 (A1G)--V 7.662576 8.943792
|
|
206 (EU)--V 7.690506 8.286642
|
|
207 (EU)--V 7.690506 8.286642
|
|
208 (EU)--V 7.804936 8.555336
|
|
209 (EU)--V 7.804936 8.555336
|
|
210 (A1U)--V 7.817384 8.484903
|
|
211 (EG)--V 7.869984 8.699120
|
|
212 (EG)--V 7.869984 8.699120
|
|
213 (A2U)--V 7.918728 8.988383
|
|
214 (EG)--V 7.933158 8.656766
|
|
215 (EG)--V 7.933158 8.656766
|
|
216 (A1G)--V 7.972095 9.036957
|
|
217 (EG)--V 8.028463 8.994039
|
|
218 (EG)--V 8.028463 8.994039
|
|
219 (A1G)--V 8.070442 9.437227
|
|
220 (EU)--V 8.127910 8.627108
|
|
221 (EU)--V 8.127910 8.627108
|
|
222 (EG)--V 8.153600 8.831095
|
|
223 (EG)--V 8.153600 8.831095
|
|
224 (A2U)--V 8.177177 9.208889
|
|
225 (EU)--V 8.219792 8.941447
|
|
226 (EU)--V 8.219792 8.941447
|
|
227 (A2G)--V 8.247792 8.771965
|
|
228 (A2U)--V 8.299784 8.845035
|
|
229 (EG)--V 8.471332 9.167415
|
|
230 (EG)--V 8.471332 9.167415
|
|
231 (A1G)--V 8.476125 9.284248
|
|
232 (EU)--V 8.556488 9.126019
|
|
233 (EU)--V 8.556488 9.126019
|
|
234 (EU)--V 8.654696 9.444971
|
|
235 (EU)--V 8.654696 9.444971
|
|
236 (A1G)--V 8.675508 9.558650
|
|
237 (A2U)--V 8.687277 9.871947
|
|
238 (A1U)--V 8.721942 9.247182
|
|
239 (EG)--V 8.819588 9.585195
|
|
240 (EG)--V 8.819588 9.585195
|
|
241 (A2U)--V 8.830844 9.576478
|
|
242 (A2G)--V 8.832130 9.390117
|
|
243 (EG)--V 8.867125 9.504376
|
|
244 (EG)--V 8.867125 9.504376
|
|
245 (EU)--V 8.998811 9.593460
|
|
246 (EU)--V 8.998811 9.593460
|
|
247 (A1G)--V 9.007693 9.977388
|
|
248 (EU)--V 9.050598 10.645457
|
|
249 (EU)--V 9.050598 10.645457
|
|
250 (EG)--V 9.087428 9.877917
|
|
251 (EG)--V 9.087428 9.877917
|
|
252 (A1U)--V 9.213374 9.750319
|
|
253 (EG)--V 9.240508 9.818880
|
|
254 (EG)--V 9.240508 9.818880
|
|
255 (A2U)--V 9.318562 12.250275
|
|
256 (A1G)--V 9.342363 10.616609
|
|
257 (A2U)--V 9.400586 10.264551
|
|
258 (EG)--V 9.462292 10.640986
|
|
259 (EG)--V 9.462292 10.640986
|
|
260 (EU)--V 9.488709 10.196657
|
|
261 (EU)--V 9.488709 10.196657
|
|
262 (A2G)--V 9.526131 10.149102
|
|
263 (EU)--V 9.645165 10.251979
|
|
264 (EU)--V 9.645165 10.251979
|
|
265 (EG)--V 10.146917 11.366403
|
|
266 (EG)--V 10.146917 11.366403
|
|
267 (A2U)--V 10.160248 11.244505
|
|
268 (EU)--V 10.240823 11.244800
|
|
269 (EU)--V 10.240823 11.244800
|
|
270 (A1G)--V 10.387082 11.755576
|
|
271 (EG)--V 10.452518 11.356831
|
|
272 (EG)--V 10.452518 11.356831
|
|
273 (EU)--V 10.463725 11.456633
|
|
274 (EU)--V 10.463725 11.456633
|
|
275 (A2U)--V 10.620009 12.629769
|
|
276 (A1G)--V 10.721125 12.314411
|
|
277 (EG)--V 10.747401 11.713695
|
|
278 (EG)--V 10.747401 11.713695
|
|
279 (A1U)--V 10.756850 11.625738
|
|
280 (EU)--V 10.873044 11.799761
|
|
281 (EU)--V 10.873044 11.799761
|
|
282 (A2G)--V 11.132774 11.969845
|
|
283 (A2U)--V 11.556999 13.799424
|
|
284 (A1G)--V 11.842272 14.482198
|
|
285 (EU)--V 12.785091 15.702302
|
|
286 (EU)--V 12.785091 15.702302
|
|
287 (EG)--V 12.882624 15.812106
|
|
288 (EG)--V 12.882624 15.812106
|
|
289 (A2U)--V 26.866186 58.169351
|
|
290 (A1G)--V 27.247890 58.758632
|
|
Total kinetic energy from orbitals= 7.914908981389D+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
|
|
7 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
8 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
|
|
7 Atom 0.000000 0.000000 0.000000
|
|
8 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
|
|
7 Atom 0.000000 0.000000 0.000000
|
|
8 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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
7 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
|
|
8 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 19:54:51 2019, MaxMem= 33554432 cpu: 0.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\C2H6\LOOS\29-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\C\C,1,1.53003633\H,1,1.
|
|
09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H,1,1.094
|
|
84731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,180.,0\H,
|
|
2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.3741399,6,-12
|
|
0.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2647765\MP2=-79.6571
|
|
865\MP3=-79.6820301\PUHF=-79.2647765\PMP2-0=-79.6571865\MP4SDQ=-79.683
|
|
9253\CCSD=-79.683847\CCSD(T)=-79.698641\RMSD=2.152e-09\PG=D03D [C3(C1.
|
|
C1),3SGD(H2)]\\@
|
|
|
|
|
|
A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD.
|
|
|
|
-- NEWTON'S SEVENTH LAW
|
|
Job cpu time: 0 days 1 hours 15 minutes 34.3 seconds.
|
|
File lengths (MBytes): RWF= 3312 Int= 0 D2E= 0 Chk= 8 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Mar 29 19:54:51 2019.
|