8261 lines
552 KiB
Plaintext
8261 lines
552 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C2H4.inp
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Output=C2H4.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-188206.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 188207.
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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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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ 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=1,11=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 Tue Mar 26 12:19:50 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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C 1 RCC
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H 1 RCH 2 HCC
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H 1 RCH 2 HCC 3 180. 0
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H 2 RCH 1 HCC 3 0. 0
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H 2 RCH 1 HCC 3 180. 0
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Variables:
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RCC 1.32719
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RCH 1.08577
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HCC 121.95018
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NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5 6
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IAtWgt= 12 12 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 12:19:50 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 1.327189
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3 1 0 0.921289 0.000000 -0.574572
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4 1 0 -0.921289 0.000000 -0.574572
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5 1 0 0.921289 0.000000 1.901761
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6 1 0 -0.921289 0.000000 1.901761
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 1.327189 0.000000
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3 H 1.085775 2.113165 0.000000
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4 H 1.085775 2.113165 1.842578 0.000000
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5 H 2.113165 1.085775 2.476333 3.086635 0.000000
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6 H 2.113165 1.085775 3.086635 2.476333 1.842578
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6
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6 H 0.000000
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Stoichiometry C2H4
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Framework group D2H[C2"(C.C),SG(H4)]
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Deg. of freedom 3
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Full point group D2H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup D2 NOp 4
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.663594
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2 6 0 0.000000 0.000000 -0.663594
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3 1 0 0.000000 0.921289 1.238166
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4 1 0 0.000000 -0.921289 1.238166
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5 1 0 0.000000 0.921289 -1.238166
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6 1 0 0.000000 -0.921289 -1.238166
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---------------------------------------------------------------------
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Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140
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Leave Link 202 at Tue Mar 26 12:19:51 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-pVTZ (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 84 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.254011736008
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.254011736008
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.254011736008
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.254011736008
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.254011736008
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.254011736008
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0.7610000000D+00 0.1000000000D+01
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Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.254011736008
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.254011736008
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.254011736008
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0.9059000000D+00 0.1000000000D+01
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Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.254011736008
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0.1285000000D+00 0.1000000000D+01
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Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.254011736008
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.254011736008
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0.3827000000D+00 0.1000000000D+01
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Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.254011736008
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0.1209000000D+00 0.1000000000D+01
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Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.254011736008
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0.1097000000D+01 0.1000000000D+01
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Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.254011736008
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0.3180000000D+00 0.1000000000D+01
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Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.254011736008
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0.7610000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 1.740983911482 2.339795424280
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 1.740983911482 2.339795424280
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 1.740983911482 2.339795424280
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 1.740983911482 2.339795424280
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 1.740983911482 2.339795424280
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 1.740983911482 2.339795424280
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 -1.740983911482 2.339795424280
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.740983911482 2.339795424280
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.740983911482 2.339795424280
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.740983911482 2.339795424280
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.740983911482 2.339795424280
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 -1.740983911482 2.339795424280
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0.1057000000D+01 0.1000000000D+01
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Atom H5 Shell 33 S 3 bf 89 - 89 0.000000000000 1.740983911482 -2.339795424280
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H5 Shell 34 S 1 bf 90 - 90 0.000000000000 1.740983911482 -2.339795424280
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0.3258000000D+00 0.1000000000D+01
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Atom H5 Shell 35 S 1 bf 91 - 91 0.000000000000 1.740983911482 -2.339795424280
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0.1027000000D+00 0.1000000000D+01
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Atom H5 Shell 36 P 1 bf 92 - 94 0.000000000000 1.740983911482 -2.339795424280
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0.1407000000D+01 0.1000000000D+01
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Atom H5 Shell 37 P 1 bf 95 - 97 0.000000000000 1.740983911482 -2.339795424280
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0.3880000000D+00 0.1000000000D+01
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Atom H5 Shell 38 D 1 bf 98 - 102 0.000000000000 1.740983911482 -2.339795424280
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0.1057000000D+01 0.1000000000D+01
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Atom H6 Shell 39 S 3 bf 103 - 103 0.000000000000 -1.740983911482 -2.339795424280
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H6 Shell 40 S 1 bf 104 - 104 0.000000000000 -1.740983911482 -2.339795424280
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0.3258000000D+00 0.1000000000D+01
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Atom H6 Shell 41 S 1 bf 105 - 105 0.000000000000 -1.740983911482 -2.339795424280
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0.1027000000D+00 0.1000000000D+01
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Atom H6 Shell 42 P 1 bf 106 - 108 0.000000000000 -1.740983911482 -2.339795424280
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0.1407000000D+01 0.1000000000D+01
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Atom H6 Shell 43 P 1 bf 109 - 111 0.000000000000 -1.740983911482 -2.339795424280
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0.3880000000D+00 0.1000000000D+01
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Atom H6 Shell 44 D 1 bf 112 - 116 0.000000000000 -1.740983911482 -2.339795424280
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0.1057000000D+01 0.1000000000D+01
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There are 27 symmetry adapted cartesian basis functions of AG symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 12 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 19 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 7 symmetry adapted cartesian basis functions of AU symmetry.
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There are 27 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 19 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 12 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 23 symmetry adapted basis functions of AG symmetry.
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There are 7 symmetry adapted basis functions of B1G symmetry.
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There are 11 symmetry adapted basis functions of B2G symmetry.
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There are 17 symmetry adapted basis functions of B3G symmetry.
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There are 7 symmetry adapted basis functions of AU symmetry.
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There are 23 symmetry adapted basis functions of B1U symmetry.
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There are 17 symmetry adapted basis functions of B2U symmetry.
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There are 11 symmetry adapted basis functions of B3U symmetry.
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116 basis functions, 172 primitive gaussians, 130 cartesian basis functions
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8 alpha electrons 8 beta electrons
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nuclear repulsion energy 33.4056044609 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 116 RedAO= T EigKep= 8.84D-04 NBF= 23 7 11 17 7 23 17 11
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NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 7 23 17 11
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Leave Link 302 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
|
|
Harris En= -78.2623178651303
|
|
JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
|
|
Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
|
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Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U)
|
|
(B3U) (AG) (B2G) (B1U) (B2U) (B1G) (AG) (B3G)
|
|
(B1U) (B1U) (AU) (B3U) (B3G) (AG) (B2U) (B3G)
|
|
(B2G) (AG) (B1G) (B3U) (B1U) (B2U) (B2G) (B1U)
|
|
(B2U) (B3G) (AG) (AU) (B1U) (AG) (B1U) (B3G) (B3U)
|
|
(AG) (B2G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G)
|
|
(B1G) (AG) (B2U) (B3G) (B1G) (B3U) (AG) (AU) (B2G)
|
|
(B1U) (B2U) (B1U) (B3G) (B2G) (B1U) (B3U) (AU)
|
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(AG) (B1G) (B2U) (B3G) (AU) (B1U) (AG) (B2G) (B2U)
|
|
(B3G) (B3U) (AG) (B1G) (B3G) (B1U) (B3U) (B2G)
|
|
(B1U) (B2U) (AG) (AU) (B1U) (B2G) (B3U) (B3G)
|
|
(AG) (B2U) (AG) (B1G) (B3G) (B2G) (B1U) (B2U)
|
|
(AU) (AG) (B1U) (B3G) (B2U) (B1U) (B3G) (AG) (B1U)
|
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The electronic state of the initial guess is 1-AG.
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Leave Link 401 at Tue Mar 26 12:19:52 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=26071252.
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IVT= 71666 IEndB= 71666 NGot= 33554432 MDV= 27559017
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LenX= 27559017 LenY= 27541676
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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|
Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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|
NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
|
|
|
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Cycle 1 Pass 1 IDiag 1:
|
|
E= -77.9091024222013
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DIIS: error= 6.52D-02 at cycle 1 NSaved= 1.
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|
NSaved= 1 IEnMin= 1 EnMin= -77.9091024222013 IErMin= 1 ErrMin= 6.52D-02
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|
ErrMax= 6.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-01 BMatP= 2.20D-01
|
|
IDIUse=3 WtCom= 3.48D-01 WtEn= 6.52D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
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Coeff: 0.100D+01
|
|
Gap= 0.445 Goal= None Shift= 0.000
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|
GapD= 0.445 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.41D-03 MaxDP=4.84D-02 OVMax= 1.61D-01
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|
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Cycle 2 Pass 1 IDiag 1:
|
|
E= -78.0409195699587 Delta-E= -0.131817147757 Rises=F Damp=F
|
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DIIS: error= 2.31D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -78.0409195699587 IErMin= 2 ErrMin= 2.31D-02
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ErrMax= 2.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-02 BMatP= 2.20D-01
|
|
IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01
|
|
Coeff-Com: 0.194D+00 0.806D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.149D+00 0.851D+00
|
|
Gap= 0.550 Goal= None Shift= 0.000
|
|
RMSDP=8.40D-04 MaxDP=1.84D-02 DE=-1.32D-01 OVMax= 5.39D-02
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|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -78.0626913642878 Delta-E= -0.021771794329 Rises=F Damp=F
|
|
DIIS: error= 6.42D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -78.0626913642878 IErMin= 3 ErrMin= 6.42D-03
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ErrMax= 6.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 2.46D-02
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IDIUse=3 WtCom= 9.36D-01 WtEn= 6.42D-02
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Coeff-Com: -0.266D-01 0.126D+00 0.901D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.248D-01 0.118D+00 0.907D+00
|
|
Gap= 0.531 Goal= None Shift= 0.000
|
|
RMSDP=1.38D-04 MaxDP=2.42D-03 DE=-2.18D-02 OVMax= 1.13D-02
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|
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Cycle 4 Pass 1 IDiag 1:
|
|
E= -78.0637818333158 Delta-E= -0.001090469028 Rises=F Damp=F
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DIIS: error= 6.61D-04 at cycle 4 NSaved= 4.
|
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NSaved= 4 IEnMin= 4 EnMin= -78.0637818333158 IErMin= 4 ErrMin= 6.61D-04
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ErrMax= 6.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-06 BMatP= 1.08D-03
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|
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03
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|
Coeff-Com: 0.360D-02-0.336D-01-0.165D+00 0.119D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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|
Coeff: 0.357D-02-0.333D-01-0.163D+00 0.119D+01
|
|
Gap= 0.531 Goal= None Shift= 0.000
|
|
RMSDP=2.46D-05 MaxDP=4.52D-04 DE=-1.09D-03 OVMax= 1.64D-03
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|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -78.0637975402924 Delta-E= -0.000015706977 Rises=F Damp=F
|
|
DIIS: error= 1.42D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -78.0637975402924 IErMin= 5 ErrMin= 1.42D-04
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ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 7.77D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
|
|
Coeff-Com: 0.487D-03-0.162D-02-0.133D-01-0.152D+00 0.117D+01
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|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.487D-03-0.162D-02-0.133D-01-0.151D+00 0.117D+01
|
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Gap= 0.531 Goal= None Shift= 0.000
|
|
RMSDP=6.52D-06 MaxDP=1.29D-04 DE=-1.57D-05 OVMax= 4.03D-04
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|
|
Cycle 6 Pass 1 IDiag 1:
|
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E= -78.0637981492771 Delta-E= -0.000000608985 Rises=F Damp=F
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DIIS: error= 1.11D-05 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -78.0637981492771 IErMin= 6 ErrMin= 1.11D-05
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ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 2.61D-07
|
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.123D-03 0.754D-03 0.487D-02 0.922D-02-0.215D+00 0.120D+01
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|
Coeff: -0.123D-03 0.754D-03 0.487D-02 0.922D-02-0.215D+00 0.120D+01
|
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Gap= 0.531 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-06 MaxDP=2.35D-05 DE=-6.09D-07 OVMax= 4.08D-05
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|
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Cycle 7 Pass 1 IDiag 1:
|
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E= -78.0637981581956 Delta-E= -0.000000008918 Rises=F Damp=F
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DIIS: error= 2.12D-06 at cycle 7 NSaved= 7.
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NSaved= 7 IEnMin= 7 EnMin= -78.0637981581956 IErMin= 7 ErrMin= 2.12D-06
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ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 3.47D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.173D-04-0.146D-03-0.988D-03 0.163D-02 0.266D-01-0.312D+00
|
|
Coeff-Com: 0.128D+01
|
|
Coeff: 0.173D-04-0.146D-03-0.988D-03 0.163D-02 0.266D-01-0.312D+00
|
|
Coeff: 0.128D+01
|
|
Gap= 0.531 Goal= None Shift= 0.000
|
|
RMSDP=2.11D-07 MaxDP=4.08D-06 DE=-8.92D-09 OVMax= 9.41D-06
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|
|
|
Cycle 8 Pass 1 IDiag 1:
|
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E= -78.0637981584964 Delta-E= -0.000000000301 Rises=F Damp=F
|
|
DIIS: error= 3.23D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -78.0637981584964 IErMin= 8 ErrMin= 3.23D-07
|
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ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.14D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.354D-05 0.333D-04 0.231D-03-0.511D-03-0.581D-02 0.807D-01
|
|
Coeff-Com: -0.407D+00 0.133D+01
|
|
Coeff: -0.354D-05 0.333D-04 0.231D-03-0.511D-03-0.581D-02 0.807D-01
|
|
Coeff: -0.407D+00 0.133D+01
|
|
Gap= 0.531 Goal= None Shift= 0.000
|
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RMSDP=2.20D-08 MaxDP=4.85D-07 DE=-3.01D-10 OVMax= 1.63D-06
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|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -78.0637981585031 Delta-E= -0.000000000007 Rises=F Damp=F
|
|
DIIS: error= 4.51D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -78.0637981585031 IErMin= 9 ErrMin= 4.51D-08
|
|
ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-14 BMatP= 1.85D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.572D-06-0.558D-05-0.413D-04 0.131D-03 0.823D-03-0.144D-01
|
|
Coeff-Com: 0.808D-01-0.343D+00 0.128D+01
|
|
Coeff: 0.572D-06-0.558D-05-0.413D-04 0.131D-03 0.823D-03-0.144D-01
|
|
Coeff: 0.808D-01-0.343D+00 0.128D+01
|
|
Gap= 0.531 Goal= None Shift= 0.000
|
|
RMSDP=3.51D-09 MaxDP=8.33D-08 DE=-6.68D-12 OVMax= 1.80D-07
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|
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SCF Done: E(ROHF) = -78.0637981585 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.35D-08 -V/T= 2.0017
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.792806563563D+01 PE=-2.480809608396D+02 EE= 5.868349258455D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
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Leave Link 502 at Tue Mar 26 12:19:54 2019, MaxMem= 33554432 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
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Windowed orbitals will be sorted by symmetry type.
|
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GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
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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= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.10D-04
|
|
Largest core mixing into a valence orbital is 3.69D-05
|
|
Largest valence mixing into a core orbital is 2.10D-04
|
|
Largest core mixing into a valence orbital is 3.69D-05
|
|
Range of M.O.s used for correlation: 3 116
|
|
NBasis= 116 NAE= 8 NBE= 8 NFC= 2 NFV= 0
|
|
NROrb= 114 NOA= 6 NOB= 6 NVA= 108 NVB= 108
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10275840D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10275840D+02
|
|
|
|
Singles contribution to E2= -0.9270193513D-15
|
|
Leave Link 801 at Tue Mar 26 12:19:56 2019, MaxMem= 33554432 cpu: 0.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 6 LenV= 32999219
|
|
LASXX= 549213 LTotXX= 549213 LenRXX= 1117599
|
|
LTotAB= 568386 MaxLAS= 2080728 LenRXY= 0
|
|
NonZer= 1666812 LenScr= 2949120 LnRSAI= 2080728
|
|
LnScr1= 3604480 LExtra= 0 Total= 9751927
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 6.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 6 LenV= 32999219
|
|
LASXX= 549213 LTotXX= 549213 LenRXX= 1058158
|
|
LTotAB= 508945 MaxLAS= 2080728 LenRXY= 0
|
|
NonZer= 1607371 LenScr= 2949120 LnRSAI= 2080728
|
|
LnScr1= 3604480 LExtra= 0 Total= 9692486
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 6.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1252934652D-01 E2= -0.3543232469D-01
|
|
alpha-beta T2 = 0.8755817783D-01 E2= -0.2644862830D+00
|
|
beta-beta T2 = 0.1252934652D-01 E2= -0.3543232469D-01
|
|
ANorm= 0.1054806556D+01
|
|
E2 = -0.3353509324D+00 EUMP2 = -0.78399149090865D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.78063798159D+02 E(PMP2)= -0.78399149091D+02
|
|
Leave Link 804 at Tue Mar 26 12:20:00 2019, MaxMem= 33554432 cpu: 3.6
|
|
(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.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=26001348.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
MP4(R+Q)= 0.31026703D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.1691516D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3268129084
|
|
E3= -0.22265622D-01 EROMP3= -0.78421414713D+02
|
|
E4(SDQ)= -0.21579954D-02 ROMP4(SDQ)= -0.78423572708D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.32658985 E(Corr)= -78.390388010
|
|
NORM(A)= 0.10513073D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.7236767D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3328530212
|
|
DE(Corr)= -0.34840533 E(CORR)= -78.412203492 Delta=-2.18D-02
|
|
NORM(A)= 0.10535878D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.9591603D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3441185364
|
|
DE(Corr)= -0.35080972 E(CORR)= -78.414607875 Delta=-2.40D-03
|
|
NORM(A)= 0.10587650D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.8664878D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3565274198
|
|
DE(Corr)= -0.35408348 E(CORR)= -78.417881637 Delta=-3.27D-03
|
|
NORM(A)= 0.10664120D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.9117130D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3596489511
|
|
DE(Corr)= -0.35871755 E(CORR)= -78.422515705 Delta=-4.63D-03
|
|
NORM(A)= 0.10687023D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 4.1821832D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3599143399
|
|
DE(Corr)= -0.35981060 E(CORR)= -78.423608763 Delta=-1.09D-03
|
|
NORM(A)= 0.10689279D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 7.3843731D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3599107546
|
|
DE(Corr)= -0.35991147 E(CORR)= -78.423709628 Delta=-1.01D-04
|
|
NORM(A)= 0.10689315D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.1388954D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3599124927
|
|
DE(Corr)= -0.35991326 E(CORR)= -78.423711419 Delta=-1.79D-06
|
|
NORM(A)= 0.10689306D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 5.2288061D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3599119968
|
|
DE(Corr)= -0.35991198 E(CORR)= -78.423710136 Delta= 1.28D-06
|
|
NORM(A)= 0.10689307D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.4567423D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3599121256
|
|
DE(Corr)= -0.35991223 E(CORR)= -78.423710391 Delta=-2.54D-07
|
|
NORM(A)= 0.10689305D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 4.2969470D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3599121595
|
|
DE(Corr)= -0.35991214 E(CORR)= -78.423710302 Delta= 8.91D-08
|
|
NORM(A)= 0.10689305D+01
|
|
CI/CC converged in 11 iterations to DelEn= 8.91D-08 Conv= 1.00D-07 ErrA1= 4.30D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 8 8 9 9 -0.117503D+00
|
|
Largest amplitude= 1.18D-01
|
|
Time for triples= 820.73 seconds.
|
|
T4(CCSD)= -0.15351885D-01
|
|
T5(CCSD)= 0.41037762D-03
|
|
CCSD(T)= -0.78438651809D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 14:36:26 2019, MaxMem= 33554432 cpu: 841.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
|
|
Virtual (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2U)
|
|
(B3U) (AG) (B2G) (B1U) (B2U) (AG) (B1U) (B1G)
|
|
(B3G) (B1U) (AU) (B3G) (B3U) (AG) (B3G) (B2U)
|
|
(B2G) (AG) (B1G) (B3U) (B1U) (B2U) (B2G) (B2U)
|
|
(B1U) (AG) (B3G) (AU) (B1U) (B1U) (AG) (B3G) (AG)
|
|
(B3U) (B2G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G)
|
|
(B1G) (B3G) (B2U) (B3U) (B1G) (AG) (AU) (AG) (B2G)
|
|
(B1U) (B2U) (B3G) (B1U) (B2G) (B1U) (B3U) (AU)
|
|
(AG) (B1G) (B2U) (B3G) (AU) (B1U) (AG) (B2G) (B2U)
|
|
(B3G) (B3U) (B1G) (B3G) (AG) (B1U) (B3U) (B2G)
|
|
(B1U) (B2U) (AU) (AG) (B1U) (B2G) (B3U) (B3G)
|
|
(AG) (B2U) (AG) (B1G) (B3G) (B2G) (B1U) (AU) (B2U)
|
|
(AG) (B1U) (B3G) (B2U) (B1U) (B3G) (AG) (B1U)
|
|
The electronic state is 1-AG.
|
|
Alpha occ. eigenvalues -- -11.22987 -11.22810 -1.03342 -0.79106 -0.64010
|
|
Alpha occ. eigenvalues -- -0.58923 -0.50331 -0.37786
|
|
Alpha virt. eigenvalues -- 0.15294 0.15911 0.18643 0.19076 0.24152
|
|
Alpha virt. eigenvalues -- 0.36913 0.37465 0.43825 0.44598 0.48663
|
|
Alpha virt. eigenvalues -- 0.56604 0.59003 0.59309 0.63602 0.63728
|
|
Alpha virt. eigenvalues -- 0.67907 0.69479 0.79762 0.82944 0.84700
|
|
Alpha virt. eigenvalues -- 0.87495 0.98701 1.08670 1.10390 1.18078
|
|
Alpha virt. eigenvalues -- 1.21124 1.21640 1.23518 1.29507 1.31881
|
|
Alpha virt. eigenvalues -- 1.38060 1.47260 1.48278 1.55072 1.58330
|
|
Alpha virt. eigenvalues -- 1.61024 1.61175 1.80557 1.82075 1.88993
|
|
Alpha virt. eigenvalues -- 2.32102 2.36561 2.55235 2.55673 2.61240
|
|
Alpha virt. eigenvalues -- 2.63931 2.72009 2.73948 2.89675 2.94537
|
|
Alpha virt. eigenvalues -- 3.07871 3.09388 3.09612 3.10768 3.11902
|
|
Alpha virt. eigenvalues -- 3.14156 3.16422 3.19950 3.23246 3.35254
|
|
Alpha virt. eigenvalues -- 3.40507 3.40647 3.42206 3.48754 3.49390
|
|
Alpha virt. eigenvalues -- 3.52795 3.58053 3.61004 3.72388 3.78269
|
|
Alpha virt. eigenvalues -- 3.91617 3.92994 3.94014 4.01417 4.01685
|
|
Alpha virt. eigenvalues -- 4.05386 4.13204 4.18663 4.22037 4.22709
|
|
Alpha virt. eigenvalues -- 4.28022 4.32535 4.35564 4.38979 4.44662
|
|
Alpha virt. eigenvalues -- 4.54656 4.67294 4.86008 4.87506 4.90959
|
|
Alpha virt. eigenvalues -- 4.94599 5.00766 5.10372 5.20802 5.21257
|
|
Alpha virt. eigenvalues -- 5.35641 5.37955 5.43373 5.52126 5.53358
|
|
Alpha virt. eigenvalues -- 5.64714 5.76040 6.26849 6.34553 6.39184
|
|
Alpha virt. eigenvalues -- 6.82274 11.72814 14.79157
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O
|
|
Eigenvalues -- -11.22987 -11.22810 -1.03342 -0.79106 -0.64010
|
|
1 1 C 1S 0.69181 0.69226 -0.14556 -0.10989 0.00000
|
|
2 2S -0.00530 -0.00460 0.34701 0.27596 0.00000
|
|
3 3S 0.02940 0.02923 0.07206 0.05810 0.00000
|
|
4 4S 0.00247 0.00397 0.12896 0.18543 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.17413
|
|
7 5PZ 0.00010 0.00054 -0.06425 0.08904 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.20814
|
|
10 6PZ -0.00039 -0.00356 -0.05109 0.10378 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.07533
|
|
13 7PZ 0.00023 -0.00145 -0.00553 0.02062 0.00000
|
|
14 8D 0 0.00019 0.00065 0.01262 -0.00062 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00476
|
|
17 8D+2 -0.00035 -0.00045 -0.00666 -0.00941 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00026 0.00163 0.00938 0.00146 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00433
|
|
22 9D+2 -0.00016 0.00112 -0.00950 -0.01802 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00023 -0.00073 -0.00734 -0.00358 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00502
|
|
27 10F+2 -0.00030 -0.00038 -0.00493 -0.00335 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00111
|
|
31 2 C 1S 0.69181 -0.69226 -0.14556 0.10989 0.00000
|
|
32 2S -0.00530 0.00460 0.34701 -0.27596 0.00000
|
|
33 3S 0.02940 -0.02923 0.07206 -0.05810 0.00000
|
|
34 4S 0.00247 -0.00397 0.12896 -0.18543 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.17413
|
|
37 5PZ -0.00010 0.00054 0.06425 0.08904 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.20814
|
|
40 6PZ 0.00039 -0.00356 0.05109 0.10378 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.07533
|
|
43 7PZ -0.00023 -0.00145 0.00553 0.02062 0.00000
|
|
44 8D 0 0.00019 -0.00065 0.01262 0.00062 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00476
|
|
47 8D+2 -0.00035 0.00045 -0.00666 0.00941 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00026 -0.00163 0.00938 -0.00146 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00433
|
|
52 9D+2 -0.00016 -0.00112 -0.00950 0.01802 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00023 -0.00073 0.00734 -0.00358 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00502
|
|
57 10F+2 0.00030 -0.00038 0.00493 -0.00335 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00111
|
|
61 3 H 1S 0.00007 0.00006 0.04946 0.08768 0.09322
|
|
62 2S 0.00001 0.00169 0.03736 0.10768 0.14563
|
|
63 3S -0.00051 -0.00005 0.00210 0.02322 0.04496
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00019 0.00020 -0.00314 -0.00792 -0.00603
|
|
66 4PZ 0.00013 0.00013 -0.00300 -0.00334 -0.00683
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY -0.00009 -0.00040 0.00498 -0.00582 -0.00706
|
|
69 5PZ 0.00016 -0.00061 0.00253 0.00027 -0.00941
|
|
70 6D 0 0.00000 0.00007 0.00056 -0.00082 0.00135
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 -0.00018 -0.00016 -0.00037 0.00104 0.00295
|
|
73 6D+2 0.00006 0.00008 0.00042 -0.00132 -0.00093
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00007 0.00006 0.04946 0.08768 -0.09322
|
|
76 2S 0.00001 0.00169 0.03736 0.10768 -0.14563
|
|
77 3S -0.00051 -0.00005 0.00210 0.02322 -0.04496
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY -0.00019 -0.00020 0.00314 0.00792 -0.00603
|
|
80 4PZ 0.00013 0.00013 -0.00300 -0.00334 0.00683
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00009 0.00040 -0.00498 0.00582 -0.00706
|
|
83 5PZ 0.00016 -0.00061 0.00253 0.00027 0.00941
|
|
84 6D 0 0.00000 0.00007 0.00056 -0.00082 -0.00135
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00018 0.00016 0.00037 -0.00104 0.00295
|
|
87 6D+2 0.00006 0.00008 0.00042 -0.00132 0.00093
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 5 H 1S 0.00007 -0.00006 0.04946 -0.08768 0.09322
|
|
90 2S 0.00001 -0.00169 0.03736 -0.10768 0.14563
|
|
91 3S -0.00051 0.00005 0.00210 -0.02322 0.04496
|
|
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 4PY 0.00019 -0.00020 -0.00314 0.00792 -0.00603
|
|
94 4PZ -0.00013 0.00013 0.00300 -0.00334 0.00683
|
|
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PY -0.00009 0.00040 0.00498 0.00582 -0.00706
|
|
97 5PZ -0.00016 -0.00061 -0.00253 0.00027 0.00941
|
|
98 6D 0 0.00000 -0.00007 0.00056 0.00082 0.00135
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00018 -0.00016 0.00037 0.00104 -0.00295
|
|
101 6D+2 0.00006 -0.00008 0.00042 0.00132 -0.00093
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00007 -0.00006 0.04946 -0.08768 -0.09322
|
|
104 2S 0.00001 -0.00169 0.03736 -0.10768 -0.14563
|
|
105 3S -0.00051 0.00005 0.00210 -0.02322 -0.04496
|
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 4PY -0.00019 0.00020 0.00314 -0.00792 -0.00603
|
|
108 4PZ -0.00013 0.00013 0.00300 -0.00334 -0.00683
|
|
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 5PY 0.00009 -0.00040 -0.00498 -0.00582 -0.00706
|
|
111 5PZ -0.00016 -0.00061 -0.00253 0.00027 -0.00941
|
|
112 6D 0 0.00000 -0.00007 0.00056 0.00082 -0.00135
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 -0.00018 0.00016 -0.00037 -0.00104 -0.00295
|
|
115 6D+2 0.00006 -0.00008 0.00042 0.00132 0.00093
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(AG)--O (B3G)--O (B3U)--O (B2G)--V (AG)--V
|
|
Eigenvalues -- -0.58923 -0.50331 -0.37786 0.15294 0.15911
|
|
1 1 C 1S 0.01033 0.00000 0.00000 0.00000 -0.04283
|
|
2 2S -0.02740 0.00000 0.00000 0.00000 0.14010
|
|
3 3S -0.00489 0.00000 0.00000 0.00000 0.02709
|
|
4 4S 0.01778 0.00000 0.00000 0.00000 2.01257
|
|
5 5PX 0.00000 0.00000 0.20370 0.18551 0.00000
|
|
6 5PY 0.00000 0.16439 0.00000 0.00000 0.00000
|
|
7 5PZ 0.22732 0.00000 0.00000 0.00000 0.06214
|
|
8 6PX 0.00000 0.00000 0.27739 0.21164 0.00000
|
|
9 6PY 0.00000 0.20838 0.00000 0.00000 0.00000
|
|
10 6PZ 0.26201 0.00000 0.00000 0.00000 0.21417
|
|
11 7PX 0.00000 0.00000 0.21865 0.83889 0.00000
|
|
12 7PY 0.00000 0.12732 0.00000 0.00000 0.00000
|
|
13 7PZ 0.09811 0.00000 0.00000 0.00000 0.65388
|
|
14 8D 0 -0.01590 0.00000 0.00000 0.00000 0.00069
|
|
15 8D+1 0.00000 0.00000 -0.01435 0.01697 0.00000
|
|
16 8D-1 0.00000 0.02070 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00771 0.00000 0.00000 0.00000 -0.00108
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.01261 0.00000 0.00000 0.00000 0.02131
|
|
20 9D+1 0.00000 0.00000 -0.02744 -0.00530 0.00000
|
|
21 9D-1 0.00000 0.03630 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00893 0.00000 0.00000 0.00000 -0.09746
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00586 0.00000 0.00000 0.00000 -0.00833
|
|
25 10F+1 0.00000 0.00000 0.00714 0.00250 0.00000
|
|
26 10F-1 0.00000 -0.00158 0.00000 0.00000 0.00000
|
|
27 10F+2 -0.00076 0.00000 0.00000 0.00000 -0.01469
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 -0.00143 -0.00152 0.00000
|
|
30 10F-3 0.00000 -0.00297 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.01033 0.00000 0.00000 0.00000 -0.04283
|
|
32 2S -0.02740 0.00000 0.00000 0.00000 0.14010
|
|
33 3S -0.00489 0.00000 0.00000 0.00000 0.02709
|
|
34 4S 0.01778 0.00000 0.00000 0.00000 2.01257
|
|
35 5PX 0.00000 0.00000 0.20370 -0.18551 0.00000
|
|
36 5PY 0.00000 -0.16439 0.00000 0.00000 0.00000
|
|
37 5PZ -0.22732 0.00000 0.00000 0.00000 -0.06214
|
|
38 6PX 0.00000 0.00000 0.27739 -0.21164 0.00000
|
|
39 6PY 0.00000 -0.20838 0.00000 0.00000 0.00000
|
|
40 6PZ -0.26201 0.00000 0.00000 0.00000 -0.21417
|
|
41 7PX 0.00000 0.00000 0.21865 -0.83889 0.00000
|
|
42 7PY 0.00000 -0.12732 0.00000 0.00000 0.00000
|
|
43 7PZ -0.09811 0.00000 0.00000 0.00000 -0.65388
|
|
44 8D 0 -0.01590 0.00000 0.00000 0.00000 0.00069
|
|
45 8D+1 0.00000 0.00000 0.01435 0.01697 0.00000
|
|
46 8D-1 0.00000 0.02070 0.00000 0.00000 0.00000
|
|
47 8D+2 -0.00771 0.00000 0.00000 0.00000 -0.00108
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.01261 0.00000 0.00000 0.00000 0.02131
|
|
50 9D+1 0.00000 0.00000 0.02744 -0.00530 0.00000
|
|
51 9D-1 0.00000 0.03630 0.00000 0.00000 0.00000
|
|
52 9D+2 -0.00893 0.00000 0.00000 0.00000 -0.09746
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00586 0.00000 0.00000 0.00000 0.00833
|
|
55 10F+1 0.00000 0.00000 0.00714 -0.00250 0.00000
|
|
56 10F-1 0.00000 0.00158 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00076 0.00000 0.00000 0.00000 0.01469
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 -0.00143 0.00152 0.00000
|
|
60 10F-3 0.00000 0.00297 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.07580 0.11278 0.00000 0.00000 -0.00023
|
|
62 2S 0.11973 0.16632 0.00000 0.00000 -0.18239
|
|
63 3S 0.04505 0.08272 0.00000 0.00000 -1.18824
|
|
64 4PX 0.00000 0.00000 0.00502 0.00935 0.00000
|
|
65 4PY -0.00788 -0.00667 0.00000 0.00000 -0.01298
|
|
66 4PZ -0.00097 -0.00541 0.00000 0.00000 -0.00142
|
|
67 5PX 0.00000 0.00000 0.01326 0.01716 0.00000
|
|
68 5PY -0.01153 -0.00210 0.00000 0.00000 0.13601
|
|
69 5PZ 0.00169 -0.00484 0.00000 0.00000 0.06550
|
|
70 6D 0 -0.00176 -0.00027 0.00000 0.00000 -0.00006
|
|
71 6D+1 0.00000 0.00000 -0.00160 -0.00087 0.00000
|
|
72 6D-1 0.00114 0.00159 0.00000 0.00000 -0.00649
|
|
73 6D+2 -0.00195 -0.00108 0.00000 0.00000 0.00775
|
|
74 6D-2 0.00000 0.00000 -0.00159 -0.00412 0.00000
|
|
75 4 H 1S 0.07580 -0.11278 0.00000 0.00000 -0.00023
|
|
76 2S 0.11973 -0.16632 0.00000 0.00000 -0.18239
|
|
77 3S 0.04505 -0.08272 0.00000 0.00000 -1.18824
|
|
78 4PX 0.00000 0.00000 0.00502 0.00935 0.00000
|
|
79 4PY 0.00788 -0.00667 0.00000 0.00000 0.01298
|
|
80 4PZ -0.00097 0.00541 0.00000 0.00000 -0.00142
|
|
81 5PX 0.00000 0.00000 0.01326 0.01716 0.00000
|
|
82 5PY 0.01153 -0.00210 0.00000 0.00000 -0.13601
|
|
83 5PZ 0.00169 0.00484 0.00000 0.00000 0.06550
|
|
84 6D 0 -0.00176 0.00027 0.00000 0.00000 -0.00006
|
|
85 6D+1 0.00000 0.00000 -0.00160 -0.00087 0.00000
|
|
86 6D-1 -0.00114 0.00159 0.00000 0.00000 0.00649
|
|
87 6D+2 -0.00195 0.00108 0.00000 0.00000 0.00775
|
|
88 6D-2 0.00000 0.00000 0.00159 0.00412 0.00000
|
|
89 5 H 1S 0.07580 -0.11278 0.00000 0.00000 -0.00023
|
|
90 2S 0.11973 -0.16632 0.00000 0.00000 -0.18239
|
|
91 3S 0.04505 -0.08272 0.00000 0.00000 -1.18824
|
|
92 4PX 0.00000 0.00000 0.00502 -0.00935 0.00000
|
|
93 4PY -0.00788 0.00667 0.00000 0.00000 -0.01298
|
|
94 4PZ 0.00097 -0.00541 0.00000 0.00000 0.00142
|
|
95 5PX 0.00000 0.00000 0.01326 -0.01716 0.00000
|
|
96 5PY -0.01153 0.00210 0.00000 0.00000 0.13601
|
|
97 5PZ -0.00169 -0.00484 0.00000 0.00000 -0.06550
|
|
98 6D 0 -0.00176 0.00027 0.00000 0.00000 -0.00006
|
|
99 6D+1 0.00000 0.00000 0.00160 -0.00087 0.00000
|
|
100 6D-1 -0.00114 0.00159 0.00000 0.00000 0.00649
|
|
101 6D+2 -0.00195 0.00108 0.00000 0.00000 0.00775
|
|
102 6D-2 0.00000 0.00000 -0.00159 0.00412 0.00000
|
|
103 6 H 1S 0.07580 0.11278 0.00000 0.00000 -0.00023
|
|
104 2S 0.11973 0.16632 0.00000 0.00000 -0.18239
|
|
105 3S 0.04505 0.08272 0.00000 0.00000 -1.18824
|
|
106 4PX 0.00000 0.00000 0.00502 -0.00935 0.00000
|
|
107 4PY 0.00788 0.00667 0.00000 0.00000 0.01298
|
|
108 4PZ 0.00097 0.00541 0.00000 0.00000 0.00142
|
|
109 5PX 0.00000 0.00000 0.01326 -0.01716 0.00000
|
|
110 5PY 0.01153 0.00210 0.00000 0.00000 -0.13601
|
|
111 5PZ -0.00169 0.00484 0.00000 0.00000 -0.06550
|
|
112 6D 0 -0.00176 -0.00027 0.00000 0.00000 -0.00006
|
|
113 6D+1 0.00000 0.00000 0.00160 -0.00087 0.00000
|
|
114 6D-1 0.00114 0.00159 0.00000 0.00000 -0.00649
|
|
115 6D+2 -0.00195 -0.00108 0.00000 0.00000 0.00775
|
|
116 6D-2 0.00000 0.00000 0.00159 -0.00412 0.00000
|
|
11 12 13 14 15
|
|
(B1U)--V (B2U)--V (B3G)--V (B1U)--V (AG)--V
|
|
Eigenvalues -- 0.18643 0.19076 0.24152 0.36913 0.37465
|
|
1 1 C 1S -0.05086 0.00000 0.00000 -0.01143 0.00314
|
|
2 2S 0.18452 0.00000 0.00000 0.06581 0.14241
|
|
3 3S 0.02627 0.00000 0.00000 -0.00666 0.05628
|
|
4 4S 3.40233 0.00000 0.00000 6.32429 0.83327
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.10419 0.08830 0.00000 0.00000
|
|
7 5PZ 0.03780 0.00000 0.00000 -0.02274 -0.06993
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -0.23769 0.29986 0.00000 0.00000
|
|
10 6PZ 0.09778 0.00000 0.00000 -0.64040 -0.36549
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.96678 2.72055 0.00000 0.00000
|
|
13 7PZ -0.06237 0.00000 0.00000 -5.16605 1.41062
|
|
14 8D 0 -0.00499 0.00000 0.00000 -0.01056 0.04336
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00916 0.02080 0.00000 0.00000
|
|
17 8D+2 0.00129 0.00000 0.00000 -0.00298 0.01706
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.03610 0.00000 0.00000 0.38406 -0.19690
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.06077 0.05421 0.00000 0.00000
|
|
22 9D+2 -0.17063 0.00000 0.00000 0.06509 -0.01752
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00894 0.00000 0.00000 -0.02984 0.02140
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 -0.00160 0.00094 0.00000 0.00000
|
|
27 10F+2 -0.00559 0.00000 0.00000 0.01334 -0.00937
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00539 -0.01565 0.00000 0.00000
|
|
31 2 C 1S 0.05086 0.00000 0.00000 0.01143 0.00314
|
|
32 2S -0.18452 0.00000 0.00000 -0.06581 0.14241
|
|
33 3S -0.02627 0.00000 0.00000 0.00666 0.05628
|
|
34 4S -3.40233 0.00000 0.00000 -6.32429 0.83327
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 -0.10419 -0.08830 0.00000 0.00000
|
|
37 5PZ 0.03780 0.00000 0.00000 -0.02274 0.06993
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 -0.23769 -0.29986 0.00000 0.00000
|
|
40 6PZ 0.09778 0.00000 0.00000 -0.64040 0.36549
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 -0.96678 -2.72055 0.00000 0.00000
|
|
43 7PZ -0.06237 0.00000 0.00000 -5.16605 -1.41062
|
|
44 8D 0 0.00499 0.00000 0.00000 0.01056 0.04336
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.00916 0.02080 0.00000 0.00000
|
|
47 8D+2 -0.00129 0.00000 0.00000 0.00298 0.01706
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.03610 0.00000 0.00000 -0.38406 -0.19690
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.06077 0.05421 0.00000 0.00000
|
|
52 9D+2 0.17063 0.00000 0.00000 -0.06509 -0.01752
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00894 0.00000 0.00000 -0.02984 -0.02140
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 -0.00160 -0.00094 0.00000 0.00000
|
|
57 10F+2 -0.00559 0.00000 0.00000 0.01334 0.00937
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00539 0.01565 0.00000 0.00000
|
|
61 3 H 1S -0.00337 0.01414 0.02586 0.02519 -0.01666
|
|
62 2S -0.24953 0.07099 -0.23722 0.29145 -0.35086
|
|
63 3S -1.35710 1.54825 -2.45137 1.31664 -0.14233
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY -0.01313 0.00995 -0.00964 0.00627 -0.00006
|
|
66 4PZ -0.00810 0.01297 -0.01305 -0.01762 0.00922
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.14495 -0.08324 0.11893 -0.07976 -0.07002
|
|
69 5PZ 0.09746 -0.07719 0.13177 -0.02221 0.03078
|
|
70 6D 0 -0.00210 -0.00029 -0.00195 -0.00042 -0.00610
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 -0.00523 0.00404 -0.01134 0.01031 -0.00034
|
|
73 6D+2 0.00577 -0.00315 0.00495 -0.00449 -0.01168
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S -0.00337 -0.01414 -0.02586 0.02519 -0.01666
|
|
76 2S -0.24953 -0.07099 0.23722 0.29145 -0.35086
|
|
77 3S -1.35710 -1.54825 2.45137 1.31664 -0.14233
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.01313 0.00995 -0.00964 -0.00627 0.00006
|
|
80 4PZ -0.00810 -0.01297 0.01305 -0.01762 0.00922
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY -0.14495 -0.08324 0.11893 0.07976 0.07002
|
|
83 5PZ 0.09746 0.07719 -0.13177 -0.02221 0.03078
|
|
84 6D 0 -0.00210 0.00029 0.00195 -0.00042 -0.00610
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00523 0.00404 -0.01134 -0.01031 0.00034
|
|
87 6D+2 0.00577 0.00315 -0.00495 -0.00449 -0.01168
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 5 H 1S 0.00337 0.01414 -0.02586 -0.02519 -0.01666
|
|
90 2S 0.24953 0.07099 0.23722 -0.29145 -0.35086
|
|
91 3S 1.35710 1.54825 2.45137 -1.31664 -0.14233
|
|
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 4PY 0.01313 0.00995 0.00964 -0.00627 -0.00006
|
|
94 4PZ -0.00810 -0.01297 -0.01305 -0.01762 -0.00922
|
|
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PY -0.14495 -0.08324 -0.11893 0.07976 -0.07002
|
|
97 5PZ 0.09746 0.07719 0.13177 -0.02221 -0.03078
|
|
98 6D 0 0.00210 -0.00029 0.00195 0.00042 -0.00610
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 -0.00523 -0.00404 -0.01134 0.01031 0.00034
|
|
101 6D+2 -0.00577 -0.00315 -0.00495 0.00449 -0.01168
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00337 -0.01414 0.02586 -0.02519 -0.01666
|
|
104 2S 0.24953 -0.07099 -0.23722 -0.29145 -0.35086
|
|
105 3S 1.35710 -1.54825 -2.45137 -1.31664 -0.14233
|
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 4PY -0.01313 0.00995 0.00964 0.00627 0.00006
|
|
108 4PZ -0.00810 0.01297 0.01305 -0.01762 -0.00922
|
|
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 5PY 0.14495 -0.08324 -0.11893 -0.07976 0.07002
|
|
111 5PZ 0.09746 -0.07719 -0.13177 -0.02221 -0.03078
|
|
112 6D 0 0.00210 0.00029 -0.00195 0.00042 -0.00610
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00523 -0.00404 -0.01134 -0.01031 -0.00034
|
|
115 6D+2 -0.00577 0.00315 0.00495 0.00449 -0.01168
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(B2U)--V (B3U)--V (AG)--V (B2G)--V (B1U)--V
|
|
Eigenvalues -- 0.43825 0.44598 0.48663 0.56604 0.59003
|
|
1 1 C 1S 0.00000 0.00000 0.01385 0.00000 -0.04677
|
|
2 2S 0.00000 0.00000 -0.12049 0.00000 0.13045
|
|
3 3S 0.00000 0.00000 -0.06772 0.00000 -0.07431
|
|
4 4S 0.00000 0.00000 2.06049 0.00000 8.05226
|
|
5 5PX 0.00000 -0.13668 0.00000 -0.20472 0.00000
|
|
6 5PY -0.00714 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.06696 0.00000 -0.06800
|
|
8 6PX 0.00000 -0.54309 0.00000 -0.58776 0.00000
|
|
9 6PY 0.39036 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.59430 0.00000 0.45110
|
|
11 7PX 0.00000 0.72353 0.00000 1.55054 0.00000
|
|
12 7PY 1.12468 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.07525 0.00000 -2.24785
|
|
14 8D 0 0.00000 0.00000 -0.02604 0.00000 -0.01351
|
|
15 8D+1 0.00000 0.00411 0.00000 0.00778 0.00000
|
|
16 8D-1 -0.02696 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.01967 0.00000 0.00968
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.01003 0.00000 -0.19258
|
|
20 9D+1 0.00000 0.11030 0.00000 -0.26979 0.00000
|
|
21 9D-1 0.27311 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.07794 0.00000 -0.58521
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.04234 0.00000 -0.04920
|
|
25 10F+1 0.00000 0.00505 0.00000 0.03155 0.00000
|
|
26 10F-1 0.01978 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 -0.05084 0.00000 -0.06176
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 -0.00496 0.00000 -0.00145 0.00000
|
|
30 10F-3 -0.02616 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.01385 0.00000 0.04677
|
|
32 2S 0.00000 0.00000 -0.12049 0.00000 -0.13045
|
|
33 3S 0.00000 0.00000 -0.06772 0.00000 0.07431
|
|
34 4S 0.00000 0.00000 2.06049 0.00000 -8.05226
|
|
35 5PX 0.00000 -0.13668 0.00000 0.20472 0.00000
|
|
36 5PY -0.00714 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.06696 0.00000 -0.06800
|
|
38 6PX 0.00000 -0.54309 0.00000 0.58776 0.00000
|
|
39 6PY 0.39036 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.59430 0.00000 0.45110
|
|
41 7PX 0.00000 0.72353 0.00000 -1.55054 0.00000
|
|
42 7PY 1.12468 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.07525 0.00000 -2.24785
|
|
44 8D 0 0.00000 0.00000 -0.02604 0.00000 0.01351
|
|
45 8D+1 0.00000 -0.00411 0.00000 0.00778 0.00000
|
|
46 8D-1 0.02696 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 -0.01967 0.00000 -0.00968
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.01003 0.00000 0.19258
|
|
50 9D+1 0.00000 -0.11030 0.00000 -0.26979 0.00000
|
|
51 9D-1 -0.27311 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 -0.07794 0.00000 0.58521
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.04234 0.00000 -0.04920
|
|
55 10F+1 0.00000 0.00505 0.00000 -0.03155 0.00000
|
|
56 10F-1 0.01978 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.05084 0.00000 -0.06176
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 -0.00496 0.00000 0.00145 0.00000
|
|
60 10F-3 -0.02616 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S -0.06001 0.00000 -0.02425 0.00000 -0.03608
|
|
62 2S -1.08749 0.00000 -1.03888 0.00000 -1.86943
|
|
63 3S -0.28507 0.00000 -0.32544 0.00000 0.16317
|
|
64 4PX 0.00000 0.00628 0.00000 0.00896 0.00000
|
|
65 4PY 0.01887 0.00000 0.01778 0.00000 0.03154
|
|
66 4PZ 0.01179 0.00000 0.00527 0.00000 0.01395
|
|
67 5PX 0.00000 -0.04749 0.00000 -0.07039 0.00000
|
|
68 5PY 0.17794 0.00000 0.22950 0.00000 0.24830
|
|
69 5PZ 0.01084 0.00000 0.16253 0.00000 0.30155
|
|
70 6D 0 0.00825 0.00000 0.00135 0.00000 -0.00903
|
|
71 6D+1 0.00000 -0.00043 0.00000 0.00264 0.00000
|
|
72 6D-1 -0.01291 0.00000 -0.02642 0.00000 -0.02705
|
|
73 6D+2 0.00965 0.00000 0.02827 0.00000 0.02064
|
|
74 6D-2 0.00000 0.00180 0.00000 -0.00555 0.00000
|
|
75 4 H 1S 0.06001 0.00000 -0.02425 0.00000 -0.03608
|
|
76 2S 1.08749 0.00000 -1.03888 0.00000 -1.86943
|
|
77 3S 0.28507 0.00000 -0.32544 0.00000 0.16317
|
|
78 4PX 0.00000 0.00628 0.00000 0.00896 0.00000
|
|
79 4PY 0.01887 0.00000 -0.01778 0.00000 -0.03154
|
|
80 4PZ -0.01179 0.00000 0.00527 0.00000 0.01395
|
|
81 5PX 0.00000 -0.04749 0.00000 -0.07039 0.00000
|
|
82 5PY 0.17794 0.00000 -0.22950 0.00000 -0.24830
|
|
83 5PZ -0.01084 0.00000 0.16253 0.00000 0.30155
|
|
84 6D 0 -0.00825 0.00000 0.00135 0.00000 -0.00903
|
|
85 6D+1 0.00000 -0.00043 0.00000 0.00264 0.00000
|
|
86 6D-1 -0.01291 0.00000 0.02642 0.00000 0.02705
|
|
87 6D+2 -0.00965 0.00000 0.02827 0.00000 0.02064
|
|
88 6D-2 0.00000 -0.00180 0.00000 0.00555 0.00000
|
|
89 5 H 1S -0.06001 0.00000 -0.02425 0.00000 0.03608
|
|
90 2S -1.08749 0.00000 -1.03888 0.00000 1.86943
|
|
91 3S -0.28507 0.00000 -0.32544 0.00000 -0.16317
|
|
92 4PX 0.00000 0.00628 0.00000 -0.00896 0.00000
|
|
93 4PY 0.01887 0.00000 0.01778 0.00000 -0.03154
|
|
94 4PZ -0.01179 0.00000 -0.00527 0.00000 0.01395
|
|
95 5PX 0.00000 -0.04749 0.00000 0.07039 0.00000
|
|
96 5PY 0.17794 0.00000 0.22950 0.00000 -0.24830
|
|
97 5PZ -0.01084 0.00000 -0.16253 0.00000 0.30155
|
|
98 6D 0 0.00825 0.00000 0.00135 0.00000 0.00903
|
|
99 6D+1 0.00000 0.00043 0.00000 0.00264 0.00000
|
|
100 6D-1 0.01291 0.00000 0.02642 0.00000 -0.02705
|
|
101 6D+2 0.00965 0.00000 0.02827 0.00000 -0.02064
|
|
102 6D-2 0.00000 0.00180 0.00000 0.00555 0.00000
|
|
103 6 H 1S 0.06001 0.00000 -0.02425 0.00000 0.03608
|
|
104 2S 1.08749 0.00000 -1.03888 0.00000 1.86943
|
|
105 3S 0.28507 0.00000 -0.32544 0.00000 -0.16317
|
|
106 4PX 0.00000 0.00628 0.00000 -0.00896 0.00000
|
|
107 4PY 0.01887 0.00000 -0.01778 0.00000 0.03154
|
|
108 4PZ 0.01179 0.00000 -0.00527 0.00000 0.01395
|
|
109 5PX 0.00000 -0.04749 0.00000 0.07039 0.00000
|
|
110 5PY 0.17794 0.00000 -0.22950 0.00000 0.24830
|
|
111 5PZ 0.01084 0.00000 -0.16253 0.00000 0.30155
|
|
112 6D 0 -0.00825 0.00000 0.00135 0.00000 0.00903
|
|
113 6D+1 0.00000 0.00043 0.00000 0.00264 0.00000
|
|
114 6D-1 0.01291 0.00000 -0.02642 0.00000 0.02705
|
|
115 6D+2 -0.00965 0.00000 0.02827 0.00000 -0.02064
|
|
116 6D-2 0.00000 -0.00180 0.00000 -0.00555 0.00000
|
|
21 22 23 24 25
|
|
(B2U)--V (AG)--V (B1U)--V (B1G)--V (B3G)--V
|
|
Eigenvalues -- 0.59309 0.63602 0.63728 0.67907 0.69479
|
|
1 1 C 1S 0.00000 0.09138 0.10213 0.00000 0.00000
|
|
2 2S 0.00000 -0.19763 -0.20427 0.00000 0.00000
|
|
3 3S 0.00000 -0.08562 -0.16180 0.00000 0.00000
|
|
4 4S 0.00000 3.77037 8.68365 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY -0.19748 0.00000 0.00000 0.00000 -0.21957
|
|
7 5PZ 0.00000 -0.12795 -0.10449 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.52702 0.00000 0.00000 0.00000 0.22461
|
|
10 6PZ 0.00000 0.36516 0.64015 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 2.18759 0.00000 0.00000 0.00000 5.85736
|
|
13 7PZ 0.00000 1.15725 -0.37339 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.01427 -0.00669 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.03520 0.00000 0.00000 0.00000 0.02619
|
|
17 8D+2 0.00000 -0.03586 -0.01437 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.00309 0.00000
|
|
19 9D 0 0.00000 -0.03244 -0.15228 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.73961 0.00000 0.00000 0.00000 0.57322
|
|
22 9D+2 0.00000 -0.48349 -1.01160 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.39187 0.00000
|
|
24 10F 0 0.00000 -0.03907 -0.04995 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00552 0.00000 0.00000 0.00000 0.01837
|
|
27 10F+2 0.00000 -0.06705 -0.07125 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.00235 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.04954 0.00000 0.00000 0.00000 -0.05279
|
|
31 2 C 1S 0.00000 0.09138 -0.10213 0.00000 0.00000
|
|
32 2S 0.00000 -0.19763 0.20427 0.00000 0.00000
|
|
33 3S 0.00000 -0.08562 0.16180 0.00000 0.00000
|
|
34 4S 0.00000 3.77037 -8.68365 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.19748 0.00000 0.00000 0.00000 0.21957
|
|
37 5PZ 0.00000 0.12795 -0.10449 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.52702 0.00000 0.00000 0.00000 -0.22461
|
|
40 6PZ 0.00000 -0.36516 0.64015 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 2.18759 0.00000 0.00000 0.00000 -5.85736
|
|
43 7PZ 0.00000 -1.15725 -0.37339 0.00000 0.00000
|
|
44 8D 0 0.00000 -0.01427 0.00669 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.03520 0.00000 0.00000 0.00000 0.02619
|
|
47 8D+2 0.00000 -0.03586 0.01437 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.00309 0.00000
|
|
49 9D 0 0.00000 -0.03244 0.15228 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 -0.73961 0.00000 0.00000 0.00000 0.57322
|
|
52 9D+2 0.00000 -0.48349 1.01160 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.39187 0.00000
|
|
54 10F 0 0.00000 0.03907 -0.04995 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00552 0.00000 0.00000 0.00000 -0.01837
|
|
57 10F+2 0.00000 0.06705 -0.07125 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00235 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 -0.04954 0.00000 0.00000 0.00000 0.05279
|
|
61 3 H 1S 0.05821 0.06744 0.07572 0.00000 0.04248
|
|
62 2S -0.94048 -0.79148 -1.65246 0.00000 -1.41199
|
|
63 3S -1.84336 -1.34567 -1.56611 0.00000 -2.79155
|
|
64 4PX 0.00000 0.00000 0.00000 -0.02449 0.00000
|
|
65 4PY 0.00648 -0.00224 0.00664 0.00000 0.01001
|
|
66 4PZ -0.00307 0.00598 0.00638 0.00000 -0.00299
|
|
67 5PX 0.00000 0.00000 0.00000 0.23751 0.00000
|
|
68 5PY 0.52112 0.63889 0.75427 0.00000 0.47725
|
|
69 5PZ 0.38884 0.27115 0.56672 0.00000 0.38519
|
|
70 6D 0 0.00097 0.00424 -0.00890 0.00000 0.00252
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00314 0.00000
|
|
72 6D-1 -0.03391 -0.03213 -0.04078 0.00000 -0.03061
|
|
73 6D+2 0.02057 0.03620 0.03567 0.00000 0.01760
|
|
74 6D-2 0.00000 0.00000 0.00000 0.01019 0.00000
|
|
75 4 H 1S -0.05821 0.06744 0.07572 0.00000 -0.04248
|
|
76 2S 0.94048 -0.79148 -1.65246 0.00000 1.41199
|
|
77 3S 1.84336 -1.34567 -1.56611 0.00000 2.79155
|
|
78 4PX 0.00000 0.00000 0.00000 0.02449 0.00000
|
|
79 4PY 0.00648 0.00224 -0.00664 0.00000 0.01001
|
|
80 4PZ 0.00307 0.00598 0.00638 0.00000 0.00299
|
|
81 5PX 0.00000 0.00000 0.00000 -0.23751 0.00000
|
|
82 5PY 0.52112 -0.63889 -0.75427 0.00000 0.47725
|
|
83 5PZ -0.38884 0.27115 0.56672 0.00000 -0.38519
|
|
84 6D 0 -0.00097 0.00424 -0.00890 0.00000 -0.00252
|
|
85 6D+1 0.00000 0.00000 0.00000 -0.00314 0.00000
|
|
86 6D-1 -0.03391 0.03213 0.04078 0.00000 -0.03061
|
|
87 6D+2 -0.02057 0.03620 0.03567 0.00000 -0.01760
|
|
88 6D-2 0.00000 0.00000 0.00000 0.01019 0.00000
|
|
89 5 H 1S 0.05821 0.06744 -0.07572 0.00000 -0.04248
|
|
90 2S -0.94048 -0.79148 1.65246 0.00000 1.41199
|
|
91 3S -1.84336 -1.34567 1.56611 0.00000 2.79155
|
|
92 4PX 0.00000 0.00000 0.00000 -0.02449 0.00000
|
|
93 4PY 0.00648 -0.00224 -0.00664 0.00000 -0.01001
|
|
94 4PZ 0.00307 -0.00598 0.00638 0.00000 -0.00299
|
|
95 5PX 0.00000 0.00000 0.00000 0.23751 0.00000
|
|
96 5PY 0.52112 0.63889 -0.75427 0.00000 -0.47725
|
|
97 5PZ -0.38884 -0.27115 0.56672 0.00000 0.38519
|
|
98 6D 0 0.00097 0.00424 0.00890 0.00000 -0.00252
|
|
99 6D+1 0.00000 0.00000 0.00000 -0.00314 0.00000
|
|
100 6D-1 0.03391 0.03213 -0.04078 0.00000 -0.03061
|
|
101 6D+2 0.02057 0.03620 -0.03567 0.00000 -0.01760
|
|
102 6D-2 0.00000 0.00000 0.00000 0.01019 0.00000
|
|
103 6 H 1S -0.05821 0.06744 -0.07572 0.00000 0.04248
|
|
104 2S 0.94048 -0.79148 1.65246 0.00000 -1.41199
|
|
105 3S 1.84336 -1.34567 1.56611 0.00000 -2.79155
|
|
106 4PX 0.00000 0.00000 0.00000 0.02449 0.00000
|
|
107 4PY 0.00648 0.00224 0.00664 0.00000 -0.01001
|
|
108 4PZ -0.00307 -0.00598 0.00638 0.00000 0.00299
|
|
109 5PX 0.00000 0.00000 0.00000 -0.23751 0.00000
|
|
110 5PY 0.52112 -0.63889 0.75427 0.00000 -0.47725
|
|
111 5PZ 0.38884 -0.27115 0.56672 0.00000 -0.38519
|
|
112 6D 0 -0.00097 0.00424 0.00890 0.00000 0.00252
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00314 0.00000
|
|
114 6D-1 0.03391 -0.03213 0.04078 0.00000 -0.03061
|
|
115 6D+2 -0.02057 0.03620 -0.03567 0.00000 0.01760
|
|
116 6D-2 0.00000 0.00000 0.00000 0.01019 0.00000
|
|
26 27 28 29 30
|
|
(B1U)--V (AU)--V (B3G)--V (B3U)--V (AG)--V
|
|
Eigenvalues -- 0.79762 0.82944 0.84700 0.87495 0.98701
|
|
1 1 C 1S 0.07266 0.00000 0.00000 0.00000 -0.01530
|
|
2 2S -0.15753 0.00000 0.00000 0.00000 -0.01152
|
|
3 3S -0.11610 0.00000 0.00000 0.00000 -0.06957
|
|
4 4S 9.12333 0.00000 0.00000 0.00000 1.44369
|
|
5 5PX 0.00000 0.00000 0.00000 0.02182 0.00000
|
|
6 5PY 0.00000 0.00000 0.12084 0.00000 0.00000
|
|
7 5PZ 0.24946 0.00000 0.00000 0.00000 0.06574
|
|
8 6PX 0.00000 0.00000 0.00000 0.12369 0.00000
|
|
9 6PY 0.00000 0.00000 0.42157 0.00000 0.00000
|
|
10 6PZ -0.43897 0.00000 0.00000 0.00000 0.15436
|
|
11 7PX 0.00000 0.00000 0.00000 -0.27026 0.00000
|
|
12 7PY 0.00000 0.00000 3.75097 0.00000 0.00000
|
|
13 7PZ -4.99242 0.00000 0.00000 0.00000 1.02497
|
|
14 8D 0 0.05195 0.00000 0.00000 0.00000 -0.01520
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00745 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.02734 0.00000 0.00000
|
|
17 8D+2 0.01683 0.00000 0.00000 0.00000 0.00960
|
|
18 8D-2 0.00000 0.00684 0.00000 0.00000 0.00000
|
|
19 9D 0 0.81590 0.00000 0.00000 0.00000 0.03766
|
|
20 9D+1 0.00000 0.00000 0.00000 0.38231 0.00000
|
|
21 9D-1 0.00000 0.00000 0.93735 0.00000 0.00000
|
|
22 9D+2 -0.10573 0.00000 0.00000 0.00000 -0.63054
|
|
23 9D-2 0.00000 0.12941 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.07153 0.00000 0.00000 0.00000 -0.01527
|
|
25 10F+1 0.00000 0.00000 0.00000 0.01092 0.00000
|
|
26 10F-1 0.00000 0.00000 0.01622 0.00000 0.00000
|
|
27 10F+2 0.00186 0.00000 0.00000 0.00000 -0.03478
|
|
28 10F-2 0.00000 -0.03130 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.01278 0.00000
|
|
30 10F-3 0.00000 0.00000 -0.02612 0.00000 0.00000
|
|
31 2 C 1S -0.07266 0.00000 0.00000 0.00000 -0.01530
|
|
32 2S 0.15753 0.00000 0.00000 0.00000 -0.01152
|
|
33 3S 0.11610 0.00000 0.00000 0.00000 -0.06957
|
|
34 4S -9.12333 0.00000 0.00000 0.00000 1.44369
|
|
35 5PX 0.00000 0.00000 0.00000 0.02182 0.00000
|
|
36 5PY 0.00000 0.00000 -0.12084 0.00000 0.00000
|
|
37 5PZ 0.24946 0.00000 0.00000 0.00000 -0.06574
|
|
38 6PX 0.00000 0.00000 0.00000 0.12369 0.00000
|
|
39 6PY 0.00000 0.00000 -0.42157 0.00000 0.00000
|
|
40 6PZ -0.43897 0.00000 0.00000 0.00000 -0.15436
|
|
41 7PX 0.00000 0.00000 0.00000 -0.27026 0.00000
|
|
42 7PY 0.00000 0.00000 -3.75097 0.00000 0.00000
|
|
43 7PZ -4.99242 0.00000 0.00000 0.00000 -1.02497
|
|
44 8D 0 -0.05195 0.00000 0.00000 0.00000 -0.01520
|
|
45 8D+1 0.00000 0.00000 0.00000 -0.00745 0.00000
|
|
46 8D-1 0.00000 0.00000 -0.02734 0.00000 0.00000
|
|
47 8D+2 -0.01683 0.00000 0.00000 0.00000 0.00960
|
|
48 8D-2 0.00000 -0.00684 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.81590 0.00000 0.00000 0.00000 0.03766
|
|
50 9D+1 0.00000 0.00000 0.00000 -0.38231 0.00000
|
|
51 9D-1 0.00000 0.00000 0.93735 0.00000 0.00000
|
|
52 9D+2 0.10573 0.00000 0.00000 0.00000 -0.63054
|
|
53 9D-2 0.00000 -0.12941 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.07153 0.00000 0.00000 0.00000 0.01527
|
|
55 10F+1 0.00000 0.00000 0.00000 0.01092 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.01622 0.00000 0.00000
|
|
57 10F+2 0.00186 0.00000 0.00000 0.00000 0.03478
|
|
58 10F-2 0.00000 -0.03130 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.01278 0.00000
|
|
60 10F-3 0.00000 0.00000 0.02612 0.00000 0.00000
|
|
61 3 H 1S -0.00842 0.00000 -0.04275 0.00000 -0.01976
|
|
62 2S -0.37794 0.00000 -1.94429 0.00000 -0.88558
|
|
63 3S 0.79018 0.00000 -0.85445 0.00000 -0.20257
|
|
64 4PX 0.00000 -0.03562 0.00000 -0.02757 0.00000
|
|
65 4PY 0.00981 0.00000 0.01798 0.00000 0.01644
|
|
66 4PZ -0.00902 0.00000 0.02188 0.00000 0.04105
|
|
67 5PX 0.00000 0.49164 0.00000 0.35034 0.00000
|
|
68 5PY -0.11155 0.00000 0.27576 0.00000 0.02378
|
|
69 5PZ 0.21282 0.00000 -0.20853 0.00000 -0.33483
|
|
70 6D 0 -0.00772 0.00000 0.02156 0.00000 0.00153
|
|
71 6D+1 0.00000 -0.00522 0.00000 0.00545 0.00000
|
|
72 6D-1 0.00135 0.00000 -0.00051 0.00000 -0.00318
|
|
73 6D+2 -0.00423 0.00000 0.00935 0.00000 -0.00085
|
|
74 6D-2 0.00000 -0.00836 0.00000 -0.00197 0.00000
|
|
75 4 H 1S -0.00842 0.00000 0.04275 0.00000 -0.01976
|
|
76 2S -0.37794 0.00000 1.94429 0.00000 -0.88558
|
|
77 3S 0.79018 0.00000 0.85445 0.00000 -0.20257
|
|
78 4PX 0.00000 0.03562 0.00000 -0.02757 0.00000
|
|
79 4PY -0.00981 0.00000 0.01798 0.00000 -0.01644
|
|
80 4PZ -0.00902 0.00000 -0.02188 0.00000 0.04105
|
|
81 5PX 0.00000 -0.49164 0.00000 0.35034 0.00000
|
|
82 5PY 0.11155 0.00000 0.27576 0.00000 -0.02378
|
|
83 5PZ 0.21282 0.00000 0.20853 0.00000 -0.33483
|
|
84 6D 0 -0.00772 0.00000 -0.02156 0.00000 0.00153
|
|
85 6D+1 0.00000 0.00522 0.00000 0.00545 0.00000
|
|
86 6D-1 -0.00135 0.00000 -0.00051 0.00000 0.00318
|
|
87 6D+2 -0.00423 0.00000 -0.00935 0.00000 -0.00085
|
|
88 6D-2 0.00000 -0.00836 0.00000 0.00197 0.00000
|
|
89 5 H 1S 0.00842 0.00000 0.04275 0.00000 -0.01976
|
|
90 2S 0.37794 0.00000 1.94429 0.00000 -0.88558
|
|
91 3S -0.79018 0.00000 0.85445 0.00000 -0.20257
|
|
92 4PX 0.00000 0.03562 0.00000 -0.02757 0.00000
|
|
93 4PY -0.00981 0.00000 -0.01798 0.00000 0.01644
|
|
94 4PZ -0.00902 0.00000 0.02188 0.00000 -0.04105
|
|
95 5PX 0.00000 -0.49164 0.00000 0.35034 0.00000
|
|
96 5PY 0.11155 0.00000 -0.27576 0.00000 0.02378
|
|
97 5PZ 0.21282 0.00000 -0.20853 0.00000 0.33483
|
|
98 6D 0 0.00772 0.00000 -0.02156 0.00000 0.00153
|
|
99 6D+1 0.00000 -0.00522 0.00000 -0.00545 0.00000
|
|
100 6D-1 0.00135 0.00000 -0.00051 0.00000 0.00318
|
|
101 6D+2 0.00423 0.00000 -0.00935 0.00000 -0.00085
|
|
102 6D-2 0.00000 0.00836 0.00000 -0.00197 0.00000
|
|
103 6 H 1S 0.00842 0.00000 -0.04275 0.00000 -0.01976
|
|
104 2S 0.37794 0.00000 -1.94429 0.00000 -0.88558
|
|
105 3S -0.79018 0.00000 -0.85445 0.00000 -0.20257
|
|
106 4PX 0.00000 -0.03562 0.00000 -0.02757 0.00000
|
|
107 4PY 0.00981 0.00000 -0.01798 0.00000 -0.01644
|
|
108 4PZ -0.00902 0.00000 -0.02188 0.00000 -0.04105
|
|
109 5PX 0.00000 0.49164 0.00000 0.35034 0.00000
|
|
110 5PY -0.11155 0.00000 -0.27576 0.00000 -0.02378
|
|
111 5PZ 0.21282 0.00000 0.20853 0.00000 0.33483
|
|
112 6D 0 0.00772 0.00000 0.02156 0.00000 0.00153
|
|
113 6D+1 0.00000 0.00522 0.00000 -0.00545 0.00000
|
|
114 6D-1 -0.00135 0.00000 -0.00051 0.00000 -0.00318
|
|
115 6D+2 0.00423 0.00000 0.00935 0.00000 -0.00085
|
|
116 6D-2 0.00000 0.00836 0.00000 0.00197 0.00000
|
|
31 32 33 34 35
|
|
(B3G)--V (B2U)--V (B2G)--V (AG)--V (B1G)--V
|
|
Eigenvalues -- 1.08670 1.10390 1.18078 1.21124 1.21640
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.01654 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.24990 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.20006 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 1.35730 0.00000
|
|
5 5PX 0.00000 0.00000 0.11203 0.00000 0.00000
|
|
6 5PY 0.07918 -0.05888 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.09540 0.00000
|
|
8 6PX 0.00000 0.00000 0.44464 0.00000 0.00000
|
|
9 6PY -0.25418 -1.08502 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.86276 0.00000
|
|
11 7PX 0.00000 0.00000 1.01567 0.00000 0.00000
|
|
12 7PY 2.77704 -1.36334 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 -1.05797 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.03967 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00438 0.00000 0.00000
|
|
16 8D-1 0.01338 -0.00396 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.02757 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00926
|
|
19 9D 0 0.00000 0.00000 0.00000 0.89726 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.07338 0.00000 0.00000
|
|
21 9D-1 -0.55985 -0.82073 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.59770 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.86445
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.09200 0.00000
|
|
25 10F+1 0.00000 0.00000 0.01277 0.00000 0.00000
|
|
26 10F-1 -0.08457 0.01351 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.07362 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.05766
|
|
29 10F+3 0.00000 0.00000 -0.04464 0.00000 0.00000
|
|
30 10F-3 -0.01984 0.04746 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 -0.01654 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.24990 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.20006 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 1.35730 0.00000
|
|
35 5PX 0.00000 0.00000 -0.11203 0.00000 0.00000
|
|
36 5PY -0.07918 -0.05888 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.09540 0.00000
|
|
38 6PX 0.00000 0.00000 -0.44464 0.00000 0.00000
|
|
39 6PY 0.25418 -1.08502 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.86276 0.00000
|
|
41 7PX 0.00000 0.00000 -1.01567 0.00000 0.00000
|
|
42 7PY -2.77704 -1.36334 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 1.05797 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.03967 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00438 0.00000 0.00000
|
|
46 8D-1 0.01338 0.00396 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 -0.02757 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00926
|
|
49 9D 0 0.00000 0.00000 0.00000 0.89726 0.00000
|
|
50 9D+1 0.00000 0.00000 -0.07338 0.00000 0.00000
|
|
51 9D-1 -0.55985 0.82073 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 -0.59770 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.86445
|
|
54 10F 0 0.00000 0.00000 0.00000 0.09200 0.00000
|
|
55 10F+1 0.00000 0.00000 -0.01277 0.00000 0.00000
|
|
56 10F-1 0.08457 0.01351 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.07362 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.05766
|
|
59 10F+3 0.00000 0.00000 0.04464 0.00000 0.00000
|
|
60 10F-3 0.01984 0.04746 0.00000 0.00000 0.00000
|
|
61 3 H 1S -0.00396 -0.02504 0.00000 -0.01680 0.00000
|
|
62 2S -0.12261 1.59270 0.00000 -0.91879 0.00000
|
|
63 3S -0.83985 0.46767 0.00000 -0.12800 0.00000
|
|
64 4PX 0.00000 0.00000 0.05334 0.00000 0.04708
|
|
65 4PY 0.02966 -0.04927 0.00000 0.04229 0.00000
|
|
66 4PZ -0.02536 0.01548 0.00000 -0.00633 0.00000
|
|
67 5PX 0.00000 0.00000 -0.78383 0.00000 -0.81308
|
|
68 5PY -0.78166 0.08888 0.00000 0.20584 0.00000
|
|
69 5PZ 0.36853 -0.57984 0.00000 0.50549 0.00000
|
|
70 6D 0 -0.03547 0.01026 0.00000 0.02252 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00819 0.00000 0.01201
|
|
72 6D-1 0.00684 0.02414 0.00000 -0.03966 0.00000
|
|
73 6D+2 -0.01709 -0.02049 0.00000 0.03515 0.00000
|
|
74 6D-2 0.00000 0.00000 0.01301 0.00000 0.03835
|
|
75 4 H 1S 0.00396 0.02504 0.00000 -0.01680 0.00000
|
|
76 2S 0.12261 -1.59270 0.00000 -0.91879 0.00000
|
|
77 3S 0.83985 -0.46767 0.00000 -0.12800 0.00000
|
|
78 4PX 0.00000 0.00000 0.05334 0.00000 -0.04708
|
|
79 4PY 0.02966 -0.04927 0.00000 -0.04229 0.00000
|
|
80 4PZ 0.02536 -0.01548 0.00000 -0.00633 0.00000
|
|
81 5PX 0.00000 0.00000 -0.78383 0.00000 0.81308
|
|
82 5PY -0.78166 0.08888 0.00000 -0.20584 0.00000
|
|
83 5PZ -0.36853 0.57984 0.00000 0.50549 0.00000
|
|
84 6D 0 0.03547 -0.01026 0.00000 0.02252 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00819 0.00000 -0.01201
|
|
86 6D-1 0.00684 0.02414 0.00000 0.03966 0.00000
|
|
87 6D+2 0.01709 0.02049 0.00000 0.03515 0.00000
|
|
88 6D-2 0.00000 0.00000 -0.01301 0.00000 0.03835
|
|
89 5 H 1S 0.00396 -0.02504 0.00000 -0.01680 0.00000
|
|
90 2S 0.12261 1.59270 0.00000 -0.91879 0.00000
|
|
91 3S 0.83985 0.46767 0.00000 -0.12800 0.00000
|
|
92 4PX 0.00000 0.00000 -0.05334 0.00000 0.04708
|
|
93 4PY -0.02966 -0.04927 0.00000 0.04229 0.00000
|
|
94 4PZ -0.02536 -0.01548 0.00000 0.00633 0.00000
|
|
95 5PX 0.00000 0.00000 0.78383 0.00000 -0.81308
|
|
96 5PY 0.78166 0.08888 0.00000 0.20584 0.00000
|
|
97 5PZ 0.36853 0.57984 0.00000 -0.50549 0.00000
|
|
98 6D 0 0.03547 0.01026 0.00000 0.02252 0.00000
|
|
99 6D+1 0.00000 0.00000 0.00819 0.00000 -0.01201
|
|
100 6D-1 0.00684 -0.02414 0.00000 0.03966 0.00000
|
|
101 6D+2 0.01709 -0.02049 0.00000 0.03515 0.00000
|
|
102 6D-2 0.00000 0.00000 -0.01301 0.00000 0.03835
|
|
103 6 H 1S -0.00396 0.02504 0.00000 -0.01680 0.00000
|
|
104 2S -0.12261 -1.59270 0.00000 -0.91879 0.00000
|
|
105 3S -0.83985 -0.46767 0.00000 -0.12800 0.00000
|
|
106 4PX 0.00000 0.00000 -0.05334 0.00000 -0.04708
|
|
107 4PY -0.02966 -0.04927 0.00000 -0.04229 0.00000
|
|
108 4PZ 0.02536 0.01548 0.00000 0.00633 0.00000
|
|
109 5PX 0.00000 0.00000 0.78383 0.00000 0.81308
|
|
110 5PY 0.78166 0.08888 0.00000 -0.20584 0.00000
|
|
111 5PZ -0.36853 -0.57984 0.00000 -0.50549 0.00000
|
|
112 6D 0 -0.03547 -0.01026 0.00000 0.02252 0.00000
|
|
113 6D+1 0.00000 0.00000 0.00819 0.00000 0.01201
|
|
114 6D-1 0.00684 -0.02414 0.00000 -0.03966 0.00000
|
|
115 6D+2 -0.01709 0.02049 0.00000 0.03515 0.00000
|
|
116 6D-2 0.00000 0.00000 0.01301 0.00000 0.03835
|
|
36 37 38 39 40
|
|
(B3U)--V (B1U)--V (B2U)--V (B2G)--V (B2U)--V
|
|
Eigenvalues -- 1.23518 1.29507 1.31881 1.38060 1.47260
|
|
1 1 C 1S 0.00000 0.03829 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.13013 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.06198 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.67468 0.00000 0.00000 0.00000
|
|
5 5PX -0.07728 0.00000 0.00000 -0.10673 0.00000
|
|
6 5PY 0.00000 0.00000 -0.04790 0.00000 0.13602
|
|
7 5PZ 0.00000 0.18861 0.00000 0.00000 0.00000
|
|
8 6PX -0.58982 0.00000 0.00000 -0.60007 0.00000
|
|
9 6PY 0.00000 0.00000 -0.71911 0.00000 3.89741
|
|
10 6PZ 0.00000 0.22116 0.00000 0.00000 0.00000
|
|
11 7PX -0.28677 0.00000 0.00000 -0.61805 0.00000
|
|
12 7PY 0.00000 0.00000 0.18434 0.00000 1.63820
|
|
13 7PZ 0.00000 1.55035 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.02236 0.00000 0.00000 0.00000
|
|
15 8D+1 0.01772 0.00000 0.00000 -0.04888 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.05045 0.00000 0.05554
|
|
17 8D+2 0.00000 -0.01885 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.54069 0.00000 0.00000 0.00000
|
|
20 9D+1 -0.73177 0.00000 0.00000 1.98146 0.00000
|
|
21 9D-1 0.00000 0.00000 -1.02152 0.00000 1.82105
|
|
22 9D+2 0.00000 -0.25783 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.03385 0.00000 0.00000 0.00000
|
|
25 10F+1 -0.02275 0.00000 0.00000 -0.10616 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.07448 0.00000 0.03799
|
|
27 10F+2 0.00000 -0.05981 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.03412 0.00000 0.00000 -0.04107 0.00000
|
|
30 10F-3 0.00000 0.00000 0.03505 0.00000 -0.10812
|
|
31 2 C 1S 0.00000 -0.03829 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.13013 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.06198 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.67468 0.00000 0.00000 0.00000
|
|
35 5PX -0.07728 0.00000 0.00000 0.10673 0.00000
|
|
36 5PY 0.00000 0.00000 -0.04790 0.00000 0.13602
|
|
37 5PZ 0.00000 0.18861 0.00000 0.00000 0.00000
|
|
38 6PX -0.58982 0.00000 0.00000 0.60007 0.00000
|
|
39 6PY 0.00000 0.00000 -0.71911 0.00000 3.89741
|
|
40 6PZ 0.00000 0.22116 0.00000 0.00000 0.00000
|
|
41 7PX -0.28677 0.00000 0.00000 0.61805 0.00000
|
|
42 7PY 0.00000 0.00000 0.18434 0.00000 1.63820
|
|
43 7PZ 0.00000 1.55035 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 -0.02236 0.00000 0.00000 0.00000
|
|
45 8D+1 -0.01772 0.00000 0.00000 -0.04888 0.00000
|
|
46 8D-1 0.00000 0.00000 0.05045 0.00000 -0.05554
|
|
47 8D+2 0.00000 0.01885 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.54069 0.00000 0.00000 0.00000
|
|
50 9D+1 0.73177 0.00000 0.00000 1.98146 0.00000
|
|
51 9D-1 0.00000 0.00000 1.02152 0.00000 -1.82105
|
|
52 9D+2 0.00000 0.25783 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.03385 0.00000 0.00000 0.00000
|
|
55 10F+1 -0.02275 0.00000 0.00000 0.10616 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.07448 0.00000 0.03799
|
|
57 10F+2 0.00000 -0.05981 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.03412 0.00000 0.00000 0.04107 0.00000
|
|
60 10F-3 0.00000 0.00000 0.03505 0.00000 -0.10812
|
|
61 3 H 1S 0.00000 0.03958 -0.11428 0.00000 0.01007
|
|
62 2S 0.00000 -0.48513 1.05163 0.00000 -3.75812
|
|
63 3S 0.00000 -0.26768 -0.47723 0.00000 -1.10596
|
|
64 4PX -0.05425 0.00000 0.00000 0.01757 0.00000
|
|
65 4PY 0.00000 0.00204 -0.01694 0.00000 -0.01150
|
|
66 4PZ 0.00000 0.05985 -0.05719 0.00000 -0.00316
|
|
67 5PX 0.77194 0.00000 0.00000 -0.44168 0.00000
|
|
68 5PY 0.00000 0.22956 -0.30143 0.00000 1.94172
|
|
69 5PZ 0.00000 -0.75969 0.51577 0.00000 1.12827
|
|
70 6D 0 0.00000 0.00770 -0.01353 0.00000 0.00224
|
|
71 6D+1 -0.02546 0.00000 0.00000 0.03061 0.00000
|
|
72 6D-1 0.00000 -0.00257 0.00484 0.00000 -0.10041
|
|
73 6D+2 0.00000 0.01175 -0.01935 0.00000 0.07013
|
|
74 6D-2 -0.02055 0.00000 0.00000 0.02295 0.00000
|
|
75 4 H 1S 0.00000 0.03958 0.11428 0.00000 -0.01007
|
|
76 2S 0.00000 -0.48513 -1.05163 0.00000 3.75812
|
|
77 3S 0.00000 -0.26768 0.47723 0.00000 1.10596
|
|
78 4PX -0.05425 0.00000 0.00000 0.01757 0.00000
|
|
79 4PY 0.00000 -0.00204 -0.01694 0.00000 -0.01150
|
|
80 4PZ 0.00000 0.05985 0.05719 0.00000 0.00316
|
|
81 5PX 0.77194 0.00000 0.00000 -0.44168 0.00000
|
|
82 5PY 0.00000 -0.22956 -0.30143 0.00000 1.94172
|
|
83 5PZ 0.00000 -0.75969 -0.51577 0.00000 -1.12827
|
|
84 6D 0 0.00000 0.00770 0.01353 0.00000 -0.00224
|
|
85 6D+1 -0.02546 0.00000 0.00000 0.03061 0.00000
|
|
86 6D-1 0.00000 0.00257 0.00484 0.00000 -0.10041
|
|
87 6D+2 0.00000 0.01175 0.01935 0.00000 -0.07013
|
|
88 6D-2 0.02055 0.00000 0.00000 -0.02295 0.00000
|
|
89 5 H 1S 0.00000 -0.03958 -0.11428 0.00000 0.01007
|
|
90 2S 0.00000 0.48513 1.05163 0.00000 -3.75812
|
|
91 3S 0.00000 0.26768 -0.47723 0.00000 -1.10596
|
|
92 4PX -0.05425 0.00000 0.00000 -0.01757 0.00000
|
|
93 4PY 0.00000 -0.00204 -0.01694 0.00000 -0.01150
|
|
94 4PZ 0.00000 0.05985 0.05719 0.00000 0.00316
|
|
95 5PX 0.77194 0.00000 0.00000 0.44168 0.00000
|
|
96 5PY 0.00000 -0.22956 -0.30143 0.00000 1.94172
|
|
97 5PZ 0.00000 -0.75969 -0.51577 0.00000 -1.12827
|
|
98 6D 0 0.00000 -0.00770 -0.01353 0.00000 0.00224
|
|
99 6D+1 0.02546 0.00000 0.00000 0.03061 0.00000
|
|
100 6D-1 0.00000 -0.00257 -0.00484 0.00000 0.10041
|
|
101 6D+2 0.00000 -0.01175 -0.01935 0.00000 0.07013
|
|
102 6D-2 -0.02055 0.00000 0.00000 -0.02295 0.00000
|
|
103 6 H 1S 0.00000 -0.03958 0.11428 0.00000 -0.01007
|
|
104 2S 0.00000 0.48513 -1.05163 0.00000 3.75812
|
|
105 3S 0.00000 0.26768 0.47723 0.00000 1.10596
|
|
106 4PX -0.05425 0.00000 0.00000 -0.01757 0.00000
|
|
107 4PY 0.00000 0.00204 -0.01694 0.00000 -0.01150
|
|
108 4PZ 0.00000 0.05985 -0.05719 0.00000 -0.00316
|
|
109 5PX 0.77194 0.00000 0.00000 0.44168 0.00000
|
|
110 5PY 0.00000 0.22956 -0.30143 0.00000 1.94172
|
|
111 5PZ 0.00000 -0.75969 0.51577 0.00000 1.12827
|
|
112 6D 0 0.00000 -0.00770 0.01353 0.00000 -0.00224
|
|
113 6D+1 0.02546 0.00000 0.00000 0.03061 0.00000
|
|
114 6D-1 0.00000 0.00257 -0.00484 0.00000 0.10041
|
|
115 6D+2 0.00000 -0.01175 0.01935 0.00000 -0.07013
|
|
116 6D-2 0.02055 0.00000 0.00000 0.02295 0.00000
|
|
41 42 43 44 45
|
|
(B1U)--V (AG)--V (B3G)--V (AU)--V (B1U)--V
|
|
Eigenvalues -- 1.48278 1.55072 1.58330 1.61024 1.61175
|
|
1 1 C 1S -0.01392 -0.04767 0.00000 0.00000 -0.02415
|
|
2 2S 0.03657 0.12983 0.00000 0.00000 0.09307
|
|
3 3S -0.03081 -0.04264 0.00000 0.00000 -0.16087
|
|
4 4S 4.68738 1.96876 0.00000 0.00000 10.27584
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.23944 0.00000 0.00000
|
|
7 5PZ -0.21263 -0.03131 0.00000 0.00000 -0.01016
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 2.85025 0.00000 0.00000
|
|
10 6PZ -4.00135 1.14609 0.00000 0.00000 2.95209
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 2.23783 0.00000 0.00000
|
|
13 7PZ -3.61889 0.62334 0.00000 0.00000 -2.40353
|
|
14 8D 0 0.01643 -0.04559 0.00000 0.00000 -0.00161
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.07994 0.00000 0.00000
|
|
17 8D+2 0.03956 -0.00221 0.00000 0.00000 -0.03786
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.00901 0.00000
|
|
19 9D 0 1.95604 1.49573 0.00000 0.00000 -1.96054
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.31909 0.00000 0.00000
|
|
22 9D+2 0.53211 0.34165 0.00000 0.00000 -3.08978
|
|
23 9D-2 0.00000 0.00000 0.00000 1.71218 0.00000
|
|
24 10F 0 -0.07275 -0.05740 0.00000 0.00000 -0.07302
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.04257 0.00000 0.00000
|
|
27 10F+2 0.06668 -0.00184 0.00000 0.00000 -0.18382
|
|
28 10F-2 0.00000 0.00000 0.00000 0.08341 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 -0.06888 0.00000 0.00000
|
|
31 2 C 1S 0.01392 -0.04767 0.00000 0.00000 0.02415
|
|
32 2S -0.03657 0.12983 0.00000 0.00000 -0.09307
|
|
33 3S 0.03081 -0.04264 0.00000 0.00000 0.16087
|
|
34 4S -4.68738 1.96876 0.00000 0.00000 -10.27584
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 -0.23944 0.00000 0.00000
|
|
37 5PZ -0.21263 0.03131 0.00000 0.00000 -0.01016
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 -2.85025 0.00000 0.00000
|
|
40 6PZ -4.00135 -1.14609 0.00000 0.00000 2.95209
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 -2.23783 0.00000 0.00000
|
|
43 7PZ -3.61889 -0.62334 0.00000 0.00000 -2.40353
|
|
44 8D 0 -0.01643 -0.04559 0.00000 0.00000 0.00161
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.07994 0.00000 0.00000
|
|
47 8D+2 -0.03956 -0.00221 0.00000 0.00000 0.03786
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00901 0.00000
|
|
49 9D 0 -1.95604 1.49573 0.00000 0.00000 1.96054
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.31909 0.00000 0.00000
|
|
52 9D+2 -0.53211 0.34165 0.00000 0.00000 3.08978
|
|
53 9D-2 0.00000 0.00000 0.00000 -1.71218 0.00000
|
|
54 10F 0 -0.07275 0.05740 0.00000 0.00000 -0.07302
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.04257 0.00000 0.00000
|
|
57 10F+2 0.06668 0.00184 0.00000 0.00000 -0.18382
|
|
58 10F-2 0.00000 0.00000 0.00000 0.08341 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.06888 0.00000 0.00000
|
|
61 3 H 1S -0.02852 -0.06507 -0.07039 0.00000 0.16306
|
|
62 2S 1.73855 -0.63282 -2.27641 0.00000 -4.19458
|
|
63 3S 0.92284 -0.62608 -1.34783 0.00000 -0.09320
|
|
64 4PX 0.00000 0.00000 0.00000 0.06023 0.00000
|
|
65 4PY 0.02363 -0.05840 -0.03559 0.00000 0.08866
|
|
66 4PZ -0.00085 0.04402 -0.04979 0.00000 -0.00737
|
|
67 5PX 0.00000 0.00000 0.00000 -0.96503 0.00000
|
|
68 5PY -1.06321 1.15127 1.34875 0.00000 0.44409
|
|
69 5PZ -0.74478 -0.61583 1.16337 0.00000 1.72524
|
|
70 6D 0 0.00826 0.03105 0.00233 0.00000 -0.04263
|
|
71 6D+1 0.00000 0.00000 0.00000 0.01565 0.00000
|
|
72 6D-1 0.05273 -0.00338 -0.07309 0.00000 -0.08827
|
|
73 6D+2 -0.04527 0.04893 0.05016 0.00000 0.03523
|
|
74 6D-2 0.00000 0.00000 0.00000 0.04268 0.00000
|
|
75 4 H 1S -0.02852 -0.06507 0.07039 0.00000 0.16306
|
|
76 2S 1.73855 -0.63282 2.27641 0.00000 -4.19458
|
|
77 3S 0.92284 -0.62608 1.34783 0.00000 -0.09320
|
|
78 4PX 0.00000 0.00000 0.00000 -0.06023 0.00000
|
|
79 4PY -0.02363 0.05840 -0.03559 0.00000 -0.08866
|
|
80 4PZ -0.00085 0.04402 0.04979 0.00000 -0.00737
|
|
81 5PX 0.00000 0.00000 0.00000 0.96503 0.00000
|
|
82 5PY 1.06321 -1.15127 1.34875 0.00000 -0.44409
|
|
83 5PZ -0.74478 -0.61583 -1.16337 0.00000 1.72524
|
|
84 6D 0 0.00826 0.03105 -0.00233 0.00000 -0.04263
|
|
85 6D+1 0.00000 0.00000 0.00000 -0.01565 0.00000
|
|
86 6D-1 -0.05273 0.00338 -0.07309 0.00000 0.08827
|
|
87 6D+2 -0.04527 0.04893 -0.05016 0.00000 0.03523
|
|
88 6D-2 0.00000 0.00000 0.00000 0.04268 0.00000
|
|
89 5 H 1S 0.02852 -0.06507 0.07039 0.00000 -0.16306
|
|
90 2S -1.73855 -0.63282 2.27641 0.00000 4.19458
|
|
91 3S -0.92284 -0.62608 1.34783 0.00000 0.09320
|
|
92 4PX 0.00000 0.00000 0.00000 -0.06023 0.00000
|
|
93 4PY -0.02363 -0.05840 0.03559 0.00000 -0.08866
|
|
94 4PZ -0.00085 -0.04402 -0.04979 0.00000 -0.00737
|
|
95 5PX 0.00000 0.00000 0.00000 0.96503 0.00000
|
|
96 5PY 1.06321 1.15127 -1.34875 0.00000 -0.44409
|
|
97 5PZ -0.74478 0.61583 1.16337 0.00000 1.72524
|
|
98 6D 0 -0.00826 0.03105 -0.00233 0.00000 0.04263
|
|
99 6D+1 0.00000 0.00000 0.00000 0.01565 0.00000
|
|
100 6D-1 0.05273 0.00338 -0.07309 0.00000 -0.08827
|
|
101 6D+2 0.04527 0.04893 -0.05016 0.00000 -0.03523
|
|
102 6D-2 0.00000 0.00000 0.00000 -0.04268 0.00000
|
|
103 6 H 1S 0.02852 -0.06507 -0.07039 0.00000 -0.16306
|
|
104 2S -1.73855 -0.63282 -2.27641 0.00000 4.19458
|
|
105 3S -0.92284 -0.62608 -1.34783 0.00000 0.09320
|
|
106 4PX 0.00000 0.00000 0.00000 0.06023 0.00000
|
|
107 4PY 0.02363 0.05840 0.03559 0.00000 0.08866
|
|
108 4PZ -0.00085 -0.04402 0.04979 0.00000 -0.00737
|
|
109 5PX 0.00000 0.00000 0.00000 -0.96503 0.00000
|
|
110 5PY -1.06321 -1.15127 -1.34875 0.00000 0.44409
|
|
111 5PZ -0.74478 0.61583 -1.16337 0.00000 1.72524
|
|
112 6D 0 -0.00826 0.03105 0.00233 0.00000 0.04263
|
|
113 6D+1 0.00000 0.00000 0.00000 -0.01565 0.00000
|
|
114 6D-1 -0.05273 -0.00338 -0.07309 0.00000 0.08827
|
|
115 6D+2 0.04527 0.04893 0.05016 0.00000 -0.03523
|
|
116 6D-2 0.00000 0.00000 0.00000 -0.04268 0.00000
|
|
46 47 48 49 50
|
|
(B1U)--V (AG)--V (B3G)--V (AG)--V (B3U)--V
|
|
Eigenvalues -- 1.80557 1.82075 1.88993 2.32102 2.36561
|
|
1 1 C 1S -0.08327 -0.01329 0.00000 -0.05950 0.00000
|
|
2 2S 1.09511 1.07913 0.00000 0.94836 0.00000
|
|
3 3S 0.57153 0.55041 0.00000 0.61537 0.00000
|
|
4 4S 6.22315 1.73603 0.00000 2.63224 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.88465
|
|
6 5PY 0.00000 0.00000 0.04517 0.00000 0.00000
|
|
7 5PZ -0.03798 0.30948 0.00000 -0.11571 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 1.04627
|
|
9 6PY 0.00000 0.00000 -3.02828 0.00000 0.00000
|
|
10 6PZ 1.02317 0.37725 0.00000 1.27493 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.30712
|
|
12 7PY 0.00000 0.00000 -1.89697 0.00000 0.00000
|
|
13 7PZ -0.44323 0.38040 0.00000 0.49384 0.00000
|
|
14 8D 0 -0.08300 0.02405 0.00000 0.05000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.04701
|
|
16 8D-1 0.00000 0.00000 -0.02616 0.00000 0.00000
|
|
17 8D+2 0.04730 0.04449 0.00000 -0.20896 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.42481 -0.54088 0.00000 -0.06300 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.11098
|
|
21 9D-1 0.00000 0.00000 -6.56304 0.00000 0.00000
|
|
22 9D+2 -1.15040 -0.73716 0.00000 -0.67726 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.12532 0.08498 0.00000 -0.26258 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.10706
|
|
26 10F-1 0.00000 0.00000 -0.09267 0.00000 0.00000
|
|
27 10F+2 0.03020 0.04748 0.00000 -0.28536 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.05675
|
|
30 10F-3 0.00000 0.00000 0.14594 0.00000 0.00000
|
|
31 2 C 1S 0.08327 -0.01329 0.00000 -0.05950 0.00000
|
|
32 2S -1.09511 1.07913 0.00000 0.94836 0.00000
|
|
33 3S -0.57153 0.55041 0.00000 0.61537 0.00000
|
|
34 4S -6.22315 1.73603 0.00000 2.63224 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.88465
|
|
36 5PY 0.00000 0.00000 -0.04517 0.00000 0.00000
|
|
37 5PZ -0.03798 -0.30948 0.00000 0.11571 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 1.04627
|
|
39 6PY 0.00000 0.00000 3.02828 0.00000 0.00000
|
|
40 6PZ 1.02317 -0.37725 0.00000 -1.27493 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.30712
|
|
42 7PY 0.00000 0.00000 1.89697 0.00000 0.00000
|
|
43 7PZ -0.44323 -0.38040 0.00000 -0.49384 0.00000
|
|
44 8D 0 0.08300 0.02405 0.00000 0.05000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.04701
|
|
46 8D-1 0.00000 0.00000 -0.02616 0.00000 0.00000
|
|
47 8D+2 -0.04730 0.04449 0.00000 -0.20896 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.42481 -0.54088 0.00000 -0.06300 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.11098
|
|
51 9D-1 0.00000 0.00000 -6.56304 0.00000 0.00000
|
|
52 9D+2 1.15040 -0.73716 0.00000 -0.67726 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.12532 -0.08498 0.00000 0.26258 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.10706
|
|
56 10F-1 0.00000 0.00000 0.09267 0.00000 0.00000
|
|
57 10F+2 0.03020 -0.04748 0.00000 0.28536 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.05675
|
|
60 10F-3 0.00000 0.00000 -0.14594 0.00000 0.00000
|
|
61 3 H 1S -0.13034 -0.14838 -0.15341 0.45374 0.00000
|
|
62 2S -1.97819 -1.13577 6.63828 -2.42842 0.00000
|
|
63 3S -0.86269 -0.54313 0.37840 -0.39905 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.01263
|
|
65 4PY -0.08622 -0.08721 -0.01948 0.03615 0.00000
|
|
66 4PZ -0.03946 -0.07800 -0.07756 0.00371 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 -0.12627
|
|
68 5PY 1.10739 0.63500 -2.58305 0.80318 0.00000
|
|
69 5PZ 0.51841 0.86911 -0.56930 0.55321 0.00000
|
|
70 6D 0 0.00878 -0.00772 -0.05912 0.00027 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.02512
|
|
72 6D-1 0.00700 0.02400 0.06159 -0.05397 0.00000
|
|
73 6D+2 -0.00412 -0.03110 -0.08503 0.05727 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00560
|
|
75 4 H 1S -0.13034 -0.14838 0.15341 0.45374 0.00000
|
|
76 2S -1.97819 -1.13577 -6.63828 -2.42842 0.00000
|
|
77 3S -0.86269 -0.54313 -0.37840 -0.39905 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.01263
|
|
79 4PY 0.08622 0.08721 -0.01948 -0.03615 0.00000
|
|
80 4PZ -0.03946 -0.07800 0.07756 0.00371 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 -0.12627
|
|
82 5PY -1.10739 -0.63500 -2.58305 -0.80318 0.00000
|
|
83 5PZ 0.51841 0.86911 0.56930 0.55321 0.00000
|
|
84 6D 0 0.00878 -0.00772 0.05912 0.00027 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.02512
|
|
86 6D-1 -0.00700 -0.02400 0.06159 0.05397 0.00000
|
|
87 6D+2 -0.00412 -0.03110 0.08503 0.05727 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00560
|
|
89 5 H 1S 0.13034 -0.14838 0.15341 0.45374 0.00000
|
|
90 2S 1.97819 -1.13577 -6.63828 -2.42842 0.00000
|
|
91 3S 0.86269 -0.54313 -0.37840 -0.39905 0.00000
|
|
92 4PX 0.00000 0.00000 0.00000 0.00000 0.01263
|
|
93 4PY 0.08622 -0.08721 0.01948 0.03615 0.00000
|
|
94 4PZ -0.03946 0.07800 -0.07756 -0.00371 0.00000
|
|
95 5PX 0.00000 0.00000 0.00000 0.00000 -0.12627
|
|
96 5PY -1.10739 0.63500 2.58305 0.80318 0.00000
|
|
97 5PZ 0.51841 -0.86911 -0.56930 -0.55321 0.00000
|
|
98 6D 0 -0.00878 -0.00772 0.05912 0.00027 0.00000
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02512
|
|
100 6D-1 0.00700 -0.02400 0.06159 0.05397 0.00000
|
|
101 6D+2 0.00412 -0.03110 0.08503 0.05727 0.00000
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00560
|
|
103 6 H 1S 0.13034 -0.14838 -0.15341 0.45374 0.00000
|
|
104 2S 1.97819 -1.13577 6.63828 -2.42842 0.00000
|
|
105 3S 0.86269 -0.54313 0.37840 -0.39905 0.00000
|
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.01263
|
|
107 4PY -0.08622 0.08721 0.01948 -0.03615 0.00000
|
|
108 4PZ -0.03946 0.07800 0.07756 -0.00371 0.00000
|
|
109 5PX 0.00000 0.00000 0.00000 0.00000 -0.12627
|
|
110 5PY 1.10739 -0.63500 2.58305 -0.80318 0.00000
|
|
111 5PZ 0.51841 -0.86911 0.56930 -0.55321 0.00000
|
|
112 6D 0 -0.00878 -0.00772 -0.05912 0.00027 0.00000
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02512
|
|
114 6D-1 -0.00700 0.02400 0.06159 -0.05397 0.00000
|
|
115 6D+2 0.00412 -0.03110 -0.08503 0.05727 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00560
|
|
51 52 53 54 55
|
|
(B2G)--V (AG)--V (B2U)--V (B1U)--V (B2U)--V
|
|
Eigenvalues -- 2.55235 2.55673 2.61240 2.63931 2.72009
|
|
1 1 C 1S 0.00000 -0.04698 0.00000 -0.01829 0.00000
|
|
2 2S 0.00000 0.17632 0.00000 0.61240 0.00000
|
|
3 3S 0.00000 0.25751 0.00000 0.38954 0.00000
|
|
4 4S 0.00000 -0.17615 0.00000 0.93178 0.00000
|
|
5 5PX -0.88516 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.19490 0.00000 -0.76517
|
|
7 5PZ 0.00000 -0.42779 0.00000 -0.46052 0.00000
|
|
8 6PX 1.27390 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -1.66576 0.00000 3.17877
|
|
10 6PZ 0.00000 0.47699 0.00000 2.11237 0.00000
|
|
11 7PX -0.33791 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.81452 0.00000 0.20411
|
|
13 7PZ 0.00000 -0.40373 0.00000 0.65433 0.00000
|
|
14 8D 0 0.00000 0.05167 0.00000 -0.03780 0.00000
|
|
15 8D+1 -0.01276 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.04078 0.00000 -0.02154
|
|
17 8D+2 0.00000 -0.03190 0.00000 -0.11243 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.44692 0.00000 0.14880 0.00000
|
|
20 9D+1 -0.22228 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.58164 0.00000 1.12116
|
|
22 9D+2 0.00000 -0.15242 0.00000 0.02435 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.27728 0.00000 -0.02675 0.00000
|
|
25 10F+1 -0.12475 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.14862 0.00000 -0.05180
|
|
27 10F+2 0.00000 0.32164 0.00000 -0.31851 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.01097 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.40582 0.00000 0.17517
|
|
31 2 C 1S 0.00000 -0.04698 0.00000 0.01829 0.00000
|
|
32 2S 0.00000 0.17632 0.00000 -0.61240 0.00000
|
|
33 3S 0.00000 0.25751 0.00000 -0.38954 0.00000
|
|
34 4S 0.00000 -0.17615 0.00000 -0.93178 0.00000
|
|
35 5PX 0.88516 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.19490 0.00000 -0.76517
|
|
37 5PZ 0.00000 0.42779 0.00000 -0.46052 0.00000
|
|
38 6PX -1.27390 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 -1.66576 0.00000 3.17877
|
|
40 6PZ 0.00000 -0.47699 0.00000 2.11237 0.00000
|
|
41 7PX 0.33791 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 -0.81452 0.00000 0.20411
|
|
43 7PZ 0.00000 0.40373 0.00000 0.65433 0.00000
|
|
44 8D 0 0.00000 0.05167 0.00000 0.03780 0.00000
|
|
45 8D+1 -0.01276 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.04078 0.00000 0.02154
|
|
47 8D+2 0.00000 -0.03190 0.00000 0.11243 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.44692 0.00000 -0.14880 0.00000
|
|
50 9D+1 -0.22228 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.58164 0.00000 -1.12116
|
|
52 9D+2 0.00000 -0.15242 0.00000 -0.02435 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.27728 0.00000 -0.02675 0.00000
|
|
55 10F+1 0.12475 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.14862 0.00000 -0.05180
|
|
57 10F+2 0.00000 -0.32164 0.00000 -0.31851 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 -0.01097 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.40582 0.00000 0.17517
|
|
61 3 H 1S 0.00000 -0.19208 -0.52721 0.54830 0.20611
|
|
62 2S 0.00000 0.05811 2.19718 -1.90685 -2.50290
|
|
63 3S 0.00000 0.01076 0.16994 -0.16654 0.09339
|
|
64 4PX 0.01277 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 -0.02682 -0.09873 0.05242 0.10370
|
|
66 4PZ 0.00000 -0.01687 -0.08787 0.10880 0.03245
|
|
67 5PX -0.11193 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 -0.05732 -0.54092 0.85875 0.90393
|
|
69 5PZ 0.00000 0.29191 -0.50330 0.01181 0.52112
|
|
70 6D 0 0.00000 -0.03232 -0.06671 -0.00854 -0.07344
|
|
71 6D+1 -0.04284 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.01651 0.08675 -0.03781 -0.06452
|
|
73 6D+2 0.00000 0.06535 0.00122 0.03759 0.14312
|
|
74 6D-2 0.04698 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 -0.19208 0.52721 0.54830 -0.20611
|
|
76 2S 0.00000 0.05811 -2.19718 -1.90685 2.50290
|
|
77 3S 0.00000 0.01076 -0.16994 -0.16654 -0.09339
|
|
78 4PX 0.01277 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.02682 -0.09873 -0.05242 0.10370
|
|
80 4PZ 0.00000 -0.01687 0.08787 0.10880 -0.03245
|
|
81 5PX -0.11193 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.05732 -0.54092 -0.85875 0.90393
|
|
83 5PZ 0.00000 0.29191 0.50330 0.01181 -0.52112
|
|
84 6D 0 0.00000 -0.03232 0.06671 -0.00854 0.07344
|
|
85 6D+1 -0.04284 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 -0.01651 0.08675 0.03781 -0.06452
|
|
87 6D+2 0.00000 0.06535 -0.00122 0.03759 -0.14312
|
|
88 6D-2 -0.04698 0.00000 0.00000 0.00000 0.00000
|
|
89 5 H 1S 0.00000 -0.19208 -0.52721 -0.54830 0.20611
|
|
90 2S 0.00000 0.05811 2.19718 1.90685 -2.50290
|
|
91 3S 0.00000 0.01076 0.16994 0.16654 0.09339
|
|
92 4PX -0.01277 0.00000 0.00000 0.00000 0.00000
|
|
93 4PY 0.00000 -0.02682 -0.09873 -0.05242 0.10370
|
|
94 4PZ 0.00000 0.01687 0.08787 0.10880 -0.03245
|
|
95 5PX 0.11193 0.00000 0.00000 0.00000 0.00000
|
|
96 5PY 0.00000 -0.05732 -0.54092 -0.85875 0.90393
|
|
97 5PZ 0.00000 -0.29191 0.50330 0.01181 -0.52112
|
|
98 6D 0 0.00000 -0.03232 -0.06671 0.00854 -0.07344
|
|
99 6D+1 -0.04284 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00000 -0.01651 -0.08675 -0.03781 0.06452
|
|
101 6D+2 0.00000 0.06535 0.00122 -0.03759 0.14312
|
|
102 6D-2 -0.04698 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00000 -0.19208 0.52721 -0.54830 -0.20611
|
|
104 2S 0.00000 0.05811 -2.19718 1.90685 2.50290
|
|
105 3S 0.00000 0.01076 -0.16994 0.16654 -0.09339
|
|
106 4PX -0.01277 0.00000 0.00000 0.00000 0.00000
|
|
107 4PY 0.00000 0.02682 -0.09873 0.05242 0.10370
|
|
108 4PZ 0.00000 0.01687 -0.08787 0.10880 0.03245
|
|
109 5PX 0.11193 0.00000 0.00000 0.00000 0.00000
|
|
110 5PY 0.00000 0.05732 -0.54092 0.85875 0.90393
|
|
111 5PZ 0.00000 -0.29191 -0.50330 0.01181 0.52112
|
|
112 6D 0 0.00000 -0.03232 0.06671 0.00854 0.07344
|
|
113 6D+1 -0.04284 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.01651 -0.08675 0.03781 0.06452
|
|
115 6D+2 0.00000 0.06535 -0.00122 -0.03759 -0.14312
|
|
116 6D-2 0.04698 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(B3U)--V (B3G)--V (B1G)--V (B3G)--V (B2U)--V
|
|
Eigenvalues -- 2.73948 2.89675 2.94537 3.07871 3.09388
|
|
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 5PX 0.10961 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.26171 0.00000 -0.68028 -0.13458
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX -0.08426 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -0.15310 0.00000 3.76023 1.06884
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.01202 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 3.19536 0.00000 2.39549 0.30386
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.46840 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.13241 0.00000 0.02784 0.57627
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.43297 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 -0.25726 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -1.51284 0.00000 1.17791 -0.35831
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.10271 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 -0.28913 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.19908 0.00000 -0.15904 -0.39082
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.28674 0.00000 0.00000
|
|
29 10F+3 -0.16367 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.44511 0.00000 -0.15682 -0.00288
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.10961 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 -0.26171 0.00000 0.68028 -0.13458
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX -0.08426 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.15310 0.00000 -3.76023 1.06884
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.01202 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 -3.19536 0.00000 -2.39549 0.30386
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 -0.46840 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.13241 0.00000 0.02784 -0.57627
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.43297 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.25726 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 -1.51284 0.00000 1.17791 0.35831
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 -0.10271 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 -0.28913 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 -0.19908 0.00000 0.15904 -0.39082
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 -0.28674 0.00000 0.00000
|
|
59 10F+3 -0.16367 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.44511 0.00000 0.15682 -0.00288
|
|
61 3 H 1S 0.00000 0.43987 0.00000 0.44598 0.25537
|
|
62 2S 0.00000 -0.25935 0.00000 -3.75592 -0.97570
|
|
63 3S 0.00000 -1.05711 0.00000 -0.67403 -0.20829
|
|
64 4PX 0.07661 0.00000 0.19709 0.00000 0.00000
|
|
65 4PY 0.00000 0.02318 0.00000 0.17365 -0.11707
|
|
66 4PZ 0.00000 -0.01278 0.00000 -0.04007 -0.12858
|
|
67 5PX -0.04823 0.00000 -0.18431 0.00000 0.00000
|
|
68 5PY 0.00000 -0.32165 0.00000 1.10712 0.46156
|
|
69 5PZ 0.00000 0.18155 0.00000 1.02312 0.70767
|
|
70 6D 0 0.00000 0.07599 0.00000 0.01689 0.01160
|
|
71 6D+1 -0.13134 0.00000 -0.02904 0.00000 0.00000
|
|
72 6D-1 0.00000 -0.05248 0.00000 -0.03523 -0.05717
|
|
73 6D+2 0.00000 -0.07617 0.00000 0.15846 -0.05487
|
|
74 6D-2 -0.01782 0.00000 -0.16518 0.00000 0.00000
|
|
75 4 H 1S 0.00000 -0.43987 0.00000 -0.44598 -0.25537
|
|
76 2S 0.00000 0.25935 0.00000 3.75592 0.97570
|
|
77 3S 0.00000 1.05711 0.00000 0.67403 0.20829
|
|
78 4PX 0.07661 0.00000 -0.19709 0.00000 0.00000
|
|
79 4PY 0.00000 0.02318 0.00000 0.17365 -0.11707
|
|
80 4PZ 0.00000 0.01278 0.00000 0.04007 0.12858
|
|
81 5PX -0.04823 0.00000 0.18431 0.00000 0.00000
|
|
82 5PY 0.00000 -0.32165 0.00000 1.10712 0.46156
|
|
83 5PZ 0.00000 -0.18155 0.00000 -1.02312 -0.70767
|
|
84 6D 0 0.00000 -0.07599 0.00000 -0.01689 -0.01160
|
|
85 6D+1 -0.13134 0.00000 0.02904 0.00000 0.00000
|
|
86 6D-1 0.00000 -0.05248 0.00000 -0.03523 -0.05717
|
|
87 6D+2 0.00000 0.07617 0.00000 -0.15846 0.05487
|
|
88 6D-2 0.01782 0.00000 -0.16518 0.00000 0.00000
|
|
89 5 H 1S 0.00000 -0.43987 0.00000 -0.44598 0.25537
|
|
90 2S 0.00000 0.25935 0.00000 3.75592 -0.97570
|
|
91 3S 0.00000 1.05711 0.00000 0.67403 -0.20829
|
|
92 4PX 0.07661 0.00000 0.19709 0.00000 0.00000
|
|
93 4PY 0.00000 -0.02318 0.00000 -0.17365 -0.11707
|
|
94 4PZ 0.00000 -0.01278 0.00000 -0.04007 0.12858
|
|
95 5PX -0.04823 0.00000 -0.18431 0.00000 0.00000
|
|
96 5PY 0.00000 0.32165 0.00000 -1.10712 0.46156
|
|
97 5PZ 0.00000 0.18155 0.00000 1.02312 -0.70767
|
|
98 6D 0 0.00000 -0.07599 0.00000 -0.01689 0.01160
|
|
99 6D+1 0.13134 0.00000 0.02904 0.00000 0.00000
|
|
100 6D-1 0.00000 -0.05248 0.00000 -0.03523 0.05717
|
|
101 6D+2 0.00000 0.07617 0.00000 -0.15846 -0.05487
|
|
102 6D-2 -0.01782 0.00000 -0.16518 0.00000 0.00000
|
|
103 6 H 1S 0.00000 0.43987 0.00000 0.44598 -0.25537
|
|
104 2S 0.00000 -0.25935 0.00000 -3.75592 0.97570
|
|
105 3S 0.00000 -1.05711 0.00000 -0.67403 0.20829
|
|
106 4PX 0.07661 0.00000 -0.19709 0.00000 0.00000
|
|
107 4PY 0.00000 -0.02318 0.00000 -0.17365 -0.11707
|
|
108 4PZ 0.00000 0.01278 0.00000 0.04007 -0.12858
|
|
109 5PX -0.04823 0.00000 0.18431 0.00000 0.00000
|
|
110 5PY 0.00000 0.32165 0.00000 -1.10712 0.46156
|
|
111 5PZ 0.00000 -0.18155 0.00000 -1.02312 0.70767
|
|
112 6D 0 0.00000 0.07599 0.00000 0.01689 -0.01160
|
|
113 6D+1 0.13134 0.00000 -0.02904 0.00000 0.00000
|
|
114 6D-1 0.00000 -0.05248 0.00000 -0.03523 0.05717
|
|
115 6D+2 0.00000 -0.07617 0.00000 0.15846 0.05487
|
|
116 6D-2 0.01782 0.00000 -0.16518 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(B3U)--V (B1G)--V (AG)--V (AU)--V (AG)--V
|
|
Eigenvalues -- 3.09612 3.10768 3.11902 3.14156 3.16422
|
|
1 1 C 1S 0.00000 0.00000 -0.05070 0.00000 0.03551
|
|
2 2S 0.00000 0.00000 0.07981 0.00000 -0.24282
|
|
3 3S 0.00000 0.00000 -0.08409 0.00000 -0.18895
|
|
4 4S 0.00000 0.00000 0.92695 0.00000 -0.58823
|
|
5 5PX 0.21163 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.13372 0.00000 0.01822
|
|
8 6PX -0.44629 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.79206 0.00000 -0.07761
|
|
11 7PX -0.13410 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.34592 0.00000 -0.29195
|
|
14 8D 0 0.00000 0.00000 -0.72717 0.00000 -0.14014
|
|
15 8D+1 0.22317 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.11748 0.00000 -0.60846
|
|
18 8D-2 0.00000 -0.49590 0.00000 -0.42811 0.00000
|
|
19 9D 0 0.00000 0.00000 1.02637 0.00000 0.65105
|
|
20 9D+1 -0.41770 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.19978 0.00000 0.84494
|
|
23 9D-2 0.00000 0.76141 0.00000 0.58511 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.20231 0.00000 0.16573
|
|
25 10F+1 -0.18400 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 -0.16800 0.00000 0.33382
|
|
28 10F-2 0.00000 0.62132 0.00000 -0.35266 0.00000
|
|
29 10F+3 0.66218 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 -0.05070 0.00000 0.03551
|
|
32 2S 0.00000 0.00000 0.07981 0.00000 -0.24282
|
|
33 3S 0.00000 0.00000 -0.08409 0.00000 -0.18895
|
|
34 4S 0.00000 0.00000 0.92695 0.00000 -0.58823
|
|
35 5PX 0.21163 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.13372 0.00000 -0.01822
|
|
38 6PX -0.44629 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.79206 0.00000 0.07761
|
|
41 7PX -0.13410 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.34592 0.00000 0.29195
|
|
44 8D 0 0.00000 0.00000 -0.72717 0.00000 -0.14014
|
|
45 8D+1 -0.22317 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.11748 0.00000 -0.60846
|
|
48 8D-2 0.00000 -0.49590 0.00000 0.42811 0.00000
|
|
49 9D 0 0.00000 0.00000 1.02637 0.00000 0.65105
|
|
50 9D+1 0.41770 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 -0.19978 0.00000 0.84494
|
|
53 9D-2 0.00000 0.76141 0.00000 -0.58511 0.00000
|
|
54 10F 0 0.00000 0.00000 0.20231 0.00000 -0.16573
|
|
55 10F+1 -0.18400 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.16800 0.00000 -0.33382
|
|
58 10F-2 0.00000 -0.62132 0.00000 -0.35266 0.00000
|
|
59 10F+3 0.66218 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 -0.05265 0.00000 0.19988
|
|
62 2S 0.00000 0.00000 -0.64631 0.00000 0.42876
|
|
63 3S 0.00000 0.00000 -0.13280 0.00000 0.11223
|
|
64 4PX -0.08526 -0.01970 0.00000 -0.20887 0.00000
|
|
65 4PY 0.00000 0.00000 0.09194 0.00000 -0.12613
|
|
66 4PZ 0.00000 0.00000 -0.06219 0.00000 -0.18949
|
|
67 5PX 0.43858 -0.44838 0.00000 0.00194 0.00000
|
|
68 5PY 0.00000 0.00000 0.38155 0.00000 0.21132
|
|
69 5PZ 0.00000 0.00000 0.06136 0.00000 -0.19875
|
|
70 6D 0 0.00000 0.00000 0.14743 0.00000 0.09594
|
|
71 6D+1 0.02764 0.10168 0.00000 -0.10047 0.00000
|
|
72 6D-1 0.00000 0.00000 -0.00566 0.00000 0.04149
|
|
73 6D+2 0.00000 0.00000 0.05754 0.00000 -0.04664
|
|
74 6D-2 -0.05661 0.09938 0.00000 0.18982 0.00000
|
|
75 4 H 1S 0.00000 0.00000 -0.05265 0.00000 0.19988
|
|
76 2S 0.00000 0.00000 -0.64631 0.00000 0.42876
|
|
77 3S 0.00000 0.00000 -0.13280 0.00000 0.11223
|
|
78 4PX -0.08526 0.01970 0.00000 0.20887 0.00000
|
|
79 4PY 0.00000 0.00000 -0.09194 0.00000 0.12613
|
|
80 4PZ 0.00000 0.00000 -0.06219 0.00000 -0.18949
|
|
81 5PX 0.43858 0.44838 0.00000 -0.00194 0.00000
|
|
82 5PY 0.00000 0.00000 -0.38155 0.00000 -0.21132
|
|
83 5PZ 0.00000 0.00000 0.06136 0.00000 -0.19875
|
|
84 6D 0 0.00000 0.00000 0.14743 0.00000 0.09594
|
|
85 6D+1 0.02764 -0.10168 0.00000 0.10047 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00566 0.00000 -0.04149
|
|
87 6D+2 0.00000 0.00000 0.05754 0.00000 -0.04664
|
|
88 6D-2 0.05661 0.09938 0.00000 0.18982 0.00000
|
|
89 5 H 1S 0.00000 0.00000 -0.05265 0.00000 0.19988
|
|
90 2S 0.00000 0.00000 -0.64631 0.00000 0.42876
|
|
91 3S 0.00000 0.00000 -0.13280 0.00000 0.11223
|
|
92 4PX -0.08526 -0.01970 0.00000 0.20887 0.00000
|
|
93 4PY 0.00000 0.00000 0.09194 0.00000 -0.12613
|
|
94 4PZ 0.00000 0.00000 0.06219 0.00000 0.18949
|
|
95 5PX 0.43858 -0.44838 0.00000 -0.00194 0.00000
|
|
96 5PY 0.00000 0.00000 0.38155 0.00000 0.21132
|
|
97 5PZ 0.00000 0.00000 -0.06136 0.00000 0.19875
|
|
98 6D 0 0.00000 0.00000 0.14743 0.00000 0.09594
|
|
99 6D+1 -0.02764 -0.10168 0.00000 -0.10047 0.00000
|
|
100 6D-1 0.00000 0.00000 0.00566 0.00000 -0.04149
|
|
101 6D+2 0.00000 0.00000 0.05754 0.00000 -0.04664
|
|
102 6D-2 -0.05661 0.09938 0.00000 -0.18982 0.00000
|
|
103 6 H 1S 0.00000 0.00000 -0.05265 0.00000 0.19988
|
|
104 2S 0.00000 0.00000 -0.64631 0.00000 0.42876
|
|
105 3S 0.00000 0.00000 -0.13280 0.00000 0.11223
|
|
106 4PX -0.08526 0.01970 0.00000 -0.20887 0.00000
|
|
107 4PY 0.00000 0.00000 -0.09194 0.00000 0.12613
|
|
108 4PZ 0.00000 0.00000 0.06219 0.00000 0.18949
|
|
109 5PX 0.43858 0.44838 0.00000 0.00194 0.00000
|
|
110 5PY 0.00000 0.00000 -0.38155 0.00000 -0.21132
|
|
111 5PZ 0.00000 0.00000 -0.06136 0.00000 0.19875
|
|
112 6D 0 0.00000 0.00000 0.14743 0.00000 0.09594
|
|
113 6D+1 -0.02764 0.10168 0.00000 0.10047 0.00000
|
|
114 6D-1 0.00000 0.00000 -0.00566 0.00000 0.04149
|
|
115 6D+2 0.00000 0.00000 0.05754 0.00000 -0.04664
|
|
116 6D-2 0.05661 0.09938 0.00000 -0.18982 0.00000
|
|
66 67 68 69 70
|
|
(B2G)--V (B1U)--V (B2U)--V (B3G)--V (B1U)--V
|
|
Eigenvalues -- 3.19950 3.23246 3.35254 3.40507 3.40647
|
|
1 1 C 1S 0.00000 0.03455 0.00000 0.00000 0.00084
|
|
2 2S 0.00000 -0.74787 0.00000 0.00000 -0.00101
|
|
3 3S 0.00000 -0.55945 0.00000 0.00000 0.08691
|
|
4 4S 0.00000 -3.20964 0.00000 0.00000 -0.96589
|
|
5 5PX 0.11334 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.02008 -0.55725 0.00000
|
|
7 5PZ 0.00000 -0.53469 0.00000 0.00000 -0.59949
|
|
8 6PX -0.47840 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.56747 3.19673 0.00000
|
|
10 6PZ 0.00000 5.44089 0.00000 0.00000 2.96149
|
|
11 7PX -0.56498 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.54222 1.26360 0.00000
|
|
13 7PZ 0.00000 2.29978 0.00000 0.00000 0.95910
|
|
14 8D 0 0.00000 0.13126 0.00000 0.00000 -0.00177
|
|
15 8D+1 -0.33963 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.30456 0.54490 0.00000
|
|
17 8D+2 0.00000 -0.07304 0.00000 0.00000 -0.32583
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -2.47339 0.00000 0.00000 -0.72280
|
|
20 9D+1 0.59702 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.53796 -1.59155 0.00000
|
|
22 9D+2 0.00000 -1.17330 0.00000 0.00000 -0.54318
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.60179 0.00000 0.00000 -0.15752
|
|
25 10F+1 -0.37771 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.30367 0.50111 0.00000
|
|
27 10F+2 0.00000 -0.06607 0.00000 0.00000 0.28383
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.41700 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 -0.32562 0.09025 0.00000
|
|
31 2 C 1S 0.00000 -0.03455 0.00000 0.00000 -0.00084
|
|
32 2S 0.00000 0.74787 0.00000 0.00000 0.00101
|
|
33 3S 0.00000 0.55945 0.00000 0.00000 -0.08691
|
|
34 4S 0.00000 3.20964 0.00000 0.00000 0.96589
|
|
35 5PX -0.11334 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.02008 0.55725 0.00000
|
|
37 5PZ 0.00000 -0.53469 0.00000 0.00000 -0.59949
|
|
38 6PX 0.47840 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.56747 -3.19673 0.00000
|
|
40 6PZ 0.00000 5.44089 0.00000 0.00000 2.96149
|
|
41 7PX 0.56498 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.54222 -1.26360 0.00000
|
|
43 7PZ 0.00000 2.29978 0.00000 0.00000 0.95910
|
|
44 8D 0 0.00000 -0.13126 0.00000 0.00000 0.00177
|
|
45 8D+1 -0.33963 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.30456 0.54490 0.00000
|
|
47 8D+2 0.00000 0.07304 0.00000 0.00000 0.32583
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 2.47339 0.00000 0.00000 0.72280
|
|
50 9D+1 0.59702 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 -0.53796 -1.59155 0.00000
|
|
52 9D+2 0.00000 1.17330 0.00000 0.00000 0.54318
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.60179 0.00000 0.00000 -0.15752
|
|
55 10F+1 0.37771 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.30367 -0.50111 0.00000
|
|
57 10F+2 0.00000 -0.06607 0.00000 0.00000 0.28383
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 -0.41700 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 -0.32562 -0.09025 0.00000
|
|
61 3 H 1S 0.00000 -0.06918 -0.09743 0.05382 -0.10660
|
|
62 2S 0.00000 -2.04713 -0.56121 -1.09754 -1.12080
|
|
63 3S 0.00000 -0.40088 -0.25278 -0.68039 -0.31069
|
|
64 4PX -0.17607 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 -0.04846 0.24728 -0.24234 -0.13313
|
|
66 4PZ 0.00000 0.06583 -0.19837 -0.04297 -0.10148
|
|
67 5PX 0.26680 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.73696 -0.10193 0.80143 0.65322
|
|
69 5PZ 0.00000 0.75625 0.29257 0.75678 0.42431
|
|
70 6D 0 0.00000 0.06538 0.03084 0.11151 -0.11638
|
|
71 6D+1 0.13566 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 -0.16326 0.04793 -0.17867 0.04082
|
|
73 6D+2 0.00000 -0.02669 0.12279 0.06861 0.22449
|
|
74 6D-2 0.04698 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 -0.06918 0.09743 -0.05382 -0.10660
|
|
76 2S 0.00000 -2.04713 0.56121 1.09754 -1.12080
|
|
77 3S 0.00000 -0.40088 0.25278 0.68039 -0.31069
|
|
78 4PX -0.17607 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.04846 0.24728 -0.24234 0.13313
|
|
80 4PZ 0.00000 0.06583 0.19837 0.04297 -0.10148
|
|
81 5PX 0.26680 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 -0.73696 -0.10193 0.80143 -0.65322
|
|
83 5PZ 0.00000 0.75625 -0.29257 -0.75678 0.42431
|
|
84 6D 0 0.00000 0.06538 -0.03084 -0.11151 -0.11638
|
|
85 6D+1 0.13566 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.16326 0.04793 -0.17867 -0.04082
|
|
87 6D+2 0.00000 -0.02669 -0.12279 -0.06861 0.22449
|
|
88 6D-2 -0.04698 0.00000 0.00000 0.00000 0.00000
|
|
89 5 H 1S 0.00000 0.06918 -0.09743 -0.05382 0.10660
|
|
90 2S 0.00000 2.04713 -0.56121 1.09754 1.12080
|
|
91 3S 0.00000 0.40088 -0.25278 0.68039 0.31069
|
|
92 4PX 0.17607 0.00000 0.00000 0.00000 0.00000
|
|
93 4PY 0.00000 0.04846 0.24728 0.24234 0.13313
|
|
94 4PZ 0.00000 0.06583 0.19837 -0.04297 -0.10148
|
|
95 5PX -0.26680 0.00000 0.00000 0.00000 0.00000
|
|
96 5PY 0.00000 -0.73696 -0.10193 -0.80143 -0.65322
|
|
97 5PZ 0.00000 0.75625 -0.29257 0.75678 0.42431
|
|
98 6D 0 0.00000 -0.06538 0.03084 -0.11151 0.11638
|
|
99 6D+1 0.13566 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00000 -0.16326 -0.04793 -0.17867 0.04082
|
|
101 6D+2 0.00000 0.02669 0.12279 -0.06861 -0.22449
|
|
102 6D-2 -0.04698 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00000 0.06918 0.09743 0.05382 0.10660
|
|
104 2S 0.00000 2.04713 0.56121 -1.09754 1.12080
|
|
105 3S 0.00000 0.40088 0.25278 -0.68039 0.31069
|
|
106 4PX 0.17607 0.00000 0.00000 0.00000 0.00000
|
|
107 4PY 0.00000 -0.04846 0.24728 0.24234 -0.13313
|
|
108 4PZ 0.00000 0.06583 -0.19837 0.04297 -0.10148
|
|
109 5PX -0.26680 0.00000 0.00000 0.00000 0.00000
|
|
110 5PY 0.00000 0.73696 -0.10193 -0.80143 0.65322
|
|
111 5PZ 0.00000 0.75625 0.29257 -0.75678 0.42431
|
|
112 6D 0 0.00000 -0.06538 -0.03084 0.11151 0.11638
|
|
113 6D+1 0.13566 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.16326 -0.04793 -0.17867 -0.04082
|
|
115 6D+2 0.00000 0.02669 -0.12279 0.06861 -0.22449
|
|
116 6D-2 0.04698 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(B2G)--V (B1U)--V (B3U)--V (AU)--V (AG)--V
|
|
Eigenvalues -- 3.42206 3.48754 3.49390 3.52795 3.58053
|
|
1 1 C 1S 0.00000 -0.04918 0.00000 0.00000 0.05388
|
|
2 2S 0.00000 0.03363 0.00000 0.00000 -0.09656
|
|
3 3S 0.00000 -0.05591 0.00000 0.00000 -0.30299
|
|
4 4S 0.00000 3.09807 0.00000 0.00000 -0.31204
|
|
5 5PX 0.19735 0.00000 0.02481 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.18665 0.00000 0.00000 0.03234
|
|
8 6PX -0.91535 0.00000 0.33597 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 1.35305 0.00000 0.00000 -0.23103
|
|
11 7PX -0.29063 0.00000 -0.04730 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.22097 0.00000 0.00000 0.00752
|
|
14 8D 0 0.00000 0.12637 0.00000 0.00000 -0.05976
|
|
15 8D+1 -0.47052 0.00000 -0.53374 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.60233 0.00000 0.00000 0.27784
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.55649 0.00000
|
|
19 9D 0 0.00000 -0.84217 0.00000 0.00000 0.06607
|
|
20 9D+1 1.66451 0.00000 0.53675 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -1.87980 0.00000 0.00000 0.06640
|
|
23 9D-2 0.00000 0.00000 0.00000 1.03927 0.00000
|
|
24 10F 0 0.00000 -0.15549 0.00000 0.00000 -0.00541
|
|
25 10F+1 -0.52994 0.00000 -0.34045 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 -0.13756 0.00000 0.00000 0.39382
|
|
28 10F-2 0.00000 0.00000 0.00000 0.28795 0.00000
|
|
29 10F+3 -0.49588 0.00000 0.00033 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.04918 0.00000 0.00000 0.05388
|
|
32 2S 0.00000 -0.03363 0.00000 0.00000 -0.09656
|
|
33 3S 0.00000 0.05591 0.00000 0.00000 -0.30299
|
|
34 4S 0.00000 -3.09807 0.00000 0.00000 -0.31204
|
|
35 5PX -0.19735 0.00000 0.02481 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.18665 0.00000 0.00000 -0.03234
|
|
38 6PX 0.91535 0.00000 0.33597 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 1.35305 0.00000 0.00000 0.23103
|
|
41 7PX 0.29063 0.00000 -0.04730 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 -0.22097 0.00000 0.00000 -0.00752
|
|
44 8D 0 0.00000 -0.12637 0.00000 0.00000 -0.05976
|
|
45 8D+1 -0.47052 0.00000 0.53374 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 -0.60233 0.00000 0.00000 0.27784
|
|
48 8D-2 0.00000 0.00000 0.00000 0.55649 0.00000
|
|
49 9D 0 0.00000 0.84217 0.00000 0.00000 0.06607
|
|
50 9D+1 1.66451 0.00000 -0.53675 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 1.87980 0.00000 0.00000 0.06640
|
|
53 9D-2 0.00000 0.00000 0.00000 -1.03927 0.00000
|
|
54 10F 0 0.00000 -0.15549 0.00000 0.00000 0.00541
|
|
55 10F+1 0.52994 0.00000 -0.34045 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 -0.13756 0.00000 0.00000 -0.39382
|
|
58 10F-2 0.00000 0.00000 0.00000 0.28795 0.00000
|
|
59 10F+3 0.49588 0.00000 0.00033 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 -0.17788 0.00000 0.00000 0.47062
|
|
62 2S 0.00000 -1.62310 0.00000 0.00000 -0.20627
|
|
63 3S 0.00000 -0.17439 0.00000 0.00000 0.22713
|
|
64 4PX 0.04362 0.00000 -0.12835 -0.11190 0.00000
|
|
65 4PY 0.00000 0.11036 0.00000 0.00000 0.17008
|
|
66 4PZ 0.00000 0.20263 0.00000 0.00000 0.15654
|
|
67 5PX -0.34861 0.00000 -0.06300 -0.38479 0.00000
|
|
68 5PY 0.00000 0.08911 0.00000 0.00000 -0.22098
|
|
69 5PZ 0.00000 0.48396 0.00000 0.00000 -0.17329
|
|
70 6D 0 0.00000 -0.23720 0.00000 0.00000 0.03977
|
|
71 6D+1 -0.08281 0.00000 -0.20177 0.35204 0.00000
|
|
72 6D-1 0.00000 -0.05557 0.00000 0.00000 0.11602
|
|
73 6D+2 0.00000 0.14604 0.00000 0.00000 -0.24003
|
|
74 6D-2 0.12140 0.00000 0.21996 -0.10509 0.00000
|
|
75 4 H 1S 0.00000 -0.17788 0.00000 0.00000 0.47062
|
|
76 2S 0.00000 -1.62310 0.00000 0.00000 -0.20627
|
|
77 3S 0.00000 -0.17439 0.00000 0.00000 0.22713
|
|
78 4PX 0.04362 0.00000 -0.12835 0.11190 0.00000
|
|
79 4PY 0.00000 -0.11036 0.00000 0.00000 -0.17008
|
|
80 4PZ 0.00000 0.20263 0.00000 0.00000 0.15654
|
|
81 5PX -0.34861 0.00000 -0.06300 0.38479 0.00000
|
|
82 5PY 0.00000 -0.08911 0.00000 0.00000 0.22098
|
|
83 5PZ 0.00000 0.48396 0.00000 0.00000 -0.17329
|
|
84 6D 0 0.00000 -0.23720 0.00000 0.00000 0.03977
|
|
85 6D+1 -0.08281 0.00000 -0.20177 -0.35204 0.00000
|
|
86 6D-1 0.00000 0.05557 0.00000 0.00000 -0.11602
|
|
87 6D+2 0.00000 0.14604 0.00000 0.00000 -0.24003
|
|
88 6D-2 -0.12140 0.00000 -0.21996 -0.10509 0.00000
|
|
89 5 H 1S 0.00000 0.17788 0.00000 0.00000 0.47062
|
|
90 2S 0.00000 1.62310 0.00000 0.00000 -0.20627
|
|
91 3S 0.00000 0.17439 0.00000 0.00000 0.22713
|
|
92 4PX -0.04362 0.00000 -0.12835 0.11190 0.00000
|
|
93 4PY 0.00000 -0.11036 0.00000 0.00000 0.17008
|
|
94 4PZ 0.00000 0.20263 0.00000 0.00000 -0.15654
|
|
95 5PX 0.34861 0.00000 -0.06300 0.38479 0.00000
|
|
96 5PY 0.00000 -0.08911 0.00000 0.00000 -0.22098
|
|
97 5PZ 0.00000 0.48396 0.00000 0.00000 0.17329
|
|
98 6D 0 0.00000 0.23720 0.00000 0.00000 0.03977
|
|
99 6D+1 -0.08281 0.00000 0.20177 0.35204 0.00000
|
|
100 6D-1 0.00000 -0.05557 0.00000 0.00000 -0.11602
|
|
101 6D+2 0.00000 -0.14604 0.00000 0.00000 -0.24003
|
|
102 6D-2 -0.12140 0.00000 0.21996 0.10509 0.00000
|
|
103 6 H 1S 0.00000 0.17788 0.00000 0.00000 0.47062
|
|
104 2S 0.00000 1.62310 0.00000 0.00000 -0.20627
|
|
105 3S 0.00000 0.17439 0.00000 0.00000 0.22713
|
|
106 4PX -0.04362 0.00000 -0.12835 -0.11190 0.00000
|
|
107 4PY 0.00000 0.11036 0.00000 0.00000 -0.17008
|
|
108 4PZ 0.00000 0.20263 0.00000 0.00000 -0.15654
|
|
109 5PX 0.34861 0.00000 -0.06300 -0.38479 0.00000
|
|
110 5PY 0.00000 0.08911 0.00000 0.00000 0.22098
|
|
111 5PZ 0.00000 0.48396 0.00000 0.00000 0.17329
|
|
112 6D 0 0.00000 0.23720 0.00000 0.00000 0.03977
|
|
113 6D+1 -0.08281 0.00000 0.20177 -0.35204 0.00000
|
|
114 6D-1 0.00000 0.05557 0.00000 0.00000 0.11602
|
|
115 6D+2 0.00000 -0.14604 0.00000 0.00000 -0.24003
|
|
116 6D-2 0.12140 0.00000 -0.21996 0.10509 0.00000
|
|
76 77 78 79 80
|
|
(B1G)--V (B2U)--V (B3G)--V (AU)--V (B1U)--V
|
|
Eigenvalues -- 3.61004 3.72388 3.78269 3.91617 3.92994
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.04184
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.04087
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.26431
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 3.84392
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.53009 0.04051 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.36615
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 3.70695 -0.07026 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 2.12666
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.84909 0.05689 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.20013
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.08200
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.15146 0.29006 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.30970
|
|
18 8D-2 -0.03253 0.00000 0.00000 0.37705 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.77255
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 1.53772 0.50689 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -1.40368
|
|
23 9D-2 0.07553 0.00000 0.00000 -0.56297 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.22792
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.08611 -0.43919 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.49934
|
|
28 10F-2 -0.14087 0.00000 0.00000 -0.50251 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.45748 -0.35519 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.04184
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.04087
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.26431
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 -3.84392
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 -0.53009 -0.04051 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.36615
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 3.70695 0.07026 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 2.12666
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.84909 -0.05689 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -1.20013
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.08200
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.15146 0.29006 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.30970
|
|
48 8D-2 -0.03253 0.00000 0.00000 -0.37705 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.77255
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 -1.53772 0.50689 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 1.40368
|
|
53 9D-2 0.07553 0.00000 0.00000 0.56297 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.22792
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.08611 0.43919 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.49934
|
|
58 10F-2 0.14087 0.00000 0.00000 -0.50251 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 -0.45748 0.35519 0.00000 0.00000
|
|
61 3 H 1S 0.00000 -0.39576 -0.24046 0.00000 0.20493
|
|
62 2S 0.00000 -2.68445 -0.08813 0.00000 -1.87188
|
|
63 3S 0.00000 -0.59241 -0.25875 0.00000 0.16918
|
|
64 4PX -0.12029 0.00000 0.00000 -0.39114 0.00000
|
|
65 4PY 0.00000 -0.15066 -0.02875 0.00000 0.25543
|
|
66 4PZ 0.00000 -0.11145 -0.39745 0.00000 -0.04679
|
|
67 5PX 0.06820 0.00000 0.00000 0.56574 0.00000
|
|
68 5PY 0.00000 1.35347 0.11301 0.00000 0.14232
|
|
69 5PZ 0.00000 0.84851 0.42895 0.00000 0.60827
|
|
70 6D 0 0.00000 0.00441 -0.21629 0.00000 0.16921
|
|
71 6D+1 0.40269 0.00000 0.00000 0.09539 0.00000
|
|
72 6D-1 0.00000 -0.35585 -0.06229 0.00000 0.00494
|
|
73 6D+2 0.00000 0.08623 0.10443 0.00000 -0.17448
|
|
74 6D-2 -0.29800 0.00000 0.00000 -0.28808 0.00000
|
|
75 4 H 1S 0.00000 0.39576 0.24046 0.00000 0.20493
|
|
76 2S 0.00000 2.68445 0.08813 0.00000 -1.87188
|
|
77 3S 0.00000 0.59241 0.25875 0.00000 0.16918
|
|
78 4PX 0.12029 0.00000 0.00000 0.39114 0.00000
|
|
79 4PY 0.00000 -0.15066 -0.02875 0.00000 -0.25543
|
|
80 4PZ 0.00000 0.11145 0.39745 0.00000 -0.04679
|
|
81 5PX -0.06820 0.00000 0.00000 -0.56574 0.00000
|
|
82 5PY 0.00000 1.35347 0.11301 0.00000 -0.14232
|
|
83 5PZ 0.00000 -0.84851 -0.42895 0.00000 0.60827
|
|
84 6D 0 0.00000 -0.00441 0.21629 0.00000 0.16921
|
|
85 6D+1 -0.40269 0.00000 0.00000 -0.09539 0.00000
|
|
86 6D-1 0.00000 -0.35585 -0.06229 0.00000 -0.00494
|
|
87 6D+2 0.00000 -0.08623 -0.10443 0.00000 -0.17448
|
|
88 6D-2 -0.29800 0.00000 0.00000 -0.28808 0.00000
|
|
89 5 H 1S 0.00000 -0.39576 0.24046 0.00000 -0.20493
|
|
90 2S 0.00000 -2.68445 0.08813 0.00000 1.87188
|
|
91 3S 0.00000 -0.59241 0.25875 0.00000 -0.16918
|
|
92 4PX -0.12029 0.00000 0.00000 0.39114 0.00000
|
|
93 4PY 0.00000 -0.15066 0.02875 0.00000 -0.25543
|
|
94 4PZ 0.00000 0.11145 -0.39745 0.00000 -0.04679
|
|
95 5PX 0.06820 0.00000 0.00000 -0.56574 0.00000
|
|
96 5PY 0.00000 1.35347 -0.11301 0.00000 -0.14232
|
|
97 5PZ 0.00000 -0.84851 0.42895 0.00000 0.60827
|
|
98 6D 0 0.00000 0.00441 0.21629 0.00000 -0.16921
|
|
99 6D+1 -0.40269 0.00000 0.00000 0.09539 0.00000
|
|
100 6D-1 0.00000 0.35585 -0.06229 0.00000 0.00494
|
|
101 6D+2 0.00000 0.08623 -0.10443 0.00000 0.17448
|
|
102 6D-2 -0.29800 0.00000 0.00000 0.28808 0.00000
|
|
103 6 H 1S 0.00000 0.39576 -0.24046 0.00000 -0.20493
|
|
104 2S 0.00000 2.68445 -0.08813 0.00000 1.87188
|
|
105 3S 0.00000 0.59241 -0.25875 0.00000 -0.16918
|
|
106 4PX 0.12029 0.00000 0.00000 -0.39114 0.00000
|
|
107 4PY 0.00000 -0.15066 0.02875 0.00000 0.25543
|
|
108 4PZ 0.00000 -0.11145 0.39745 0.00000 -0.04679
|
|
109 5PX -0.06820 0.00000 0.00000 0.56574 0.00000
|
|
110 5PY 0.00000 1.35347 -0.11301 0.00000 0.14232
|
|
111 5PZ 0.00000 0.84851 -0.42895 0.00000 0.60827
|
|
112 6D 0 0.00000 -0.00441 -0.21629 0.00000 -0.16921
|
|
113 6D+1 0.40269 0.00000 0.00000 -0.09539 0.00000
|
|
114 6D-1 0.00000 0.35585 -0.06229 0.00000 -0.00494
|
|
115 6D+2 0.00000 -0.08623 0.10443 0.00000 0.17448
|
|
116 6D-2 -0.29800 0.00000 0.00000 0.28808 0.00000
|
|
81 82 83 84 85
|
|
(AG)--V (B2G)--V (B2U)--V (B3G)--V (B3U)--V
|
|
Eigenvalues -- 3.94014 4.01417 4.01685 4.05386 4.13204
|
|
1 1 C 1S -0.00153 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.44901 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.44129 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.92918 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -0.14568 0.00000 0.00000 0.07529
|
|
6 5PY 0.00000 0.00000 -0.01239 -0.36500 0.00000
|
|
7 5PZ 0.27811 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.62559 0.00000 0.00000 0.30911
|
|
9 6PY 0.00000 0.00000 0.45122 3.26608 0.00000
|
|
10 6PZ 0.04172 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.38033 0.00000 0.00000 0.14304
|
|
12 7PY 0.00000 0.00000 0.12833 0.73831 0.00000
|
|
13 7PZ -0.04096 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.32128 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.15309 0.00000 0.00000 -0.17624
|
|
16 8D-1 0.00000 0.00000 -0.25060 -0.38962 0.00000
|
|
17 8D+2 -0.06249 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 1.16013 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.51239 0.00000 0.00000 0.24344
|
|
21 9D-1 0.00000 0.00000 0.45289 5.82579 0.00000
|
|
22 9D+2 0.00246 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.03687 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.02912 0.00000 0.00000 -0.25130
|
|
26 10F-1 0.00000 0.00000 -0.14997 -0.25680 0.00000
|
|
27 10F+2 0.04034 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 -0.21641 0.00000 0.00000 -0.06561
|
|
30 10F-3 0.00000 0.00000 0.29198 -0.39926 0.00000
|
|
31 2 C 1S -0.00153 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -0.44901 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -0.44129 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.92918 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.14568 0.00000 0.00000 0.07529
|
|
36 5PY 0.00000 0.00000 -0.01239 0.36500 0.00000
|
|
37 5PZ -0.27811 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 -0.62559 0.00000 0.00000 0.30911
|
|
39 6PY 0.00000 0.00000 0.45122 -3.26608 0.00000
|
|
40 6PZ -0.04172 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 -0.38033 0.00000 0.00000 0.14304
|
|
42 7PY 0.00000 0.00000 0.12833 -0.73831 0.00000
|
|
43 7PZ 0.04096 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 -0.32128 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 -0.15309 0.00000 0.00000 0.17624
|
|
46 8D-1 0.00000 0.00000 0.25060 -0.38962 0.00000
|
|
47 8D+2 -0.06249 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 1.16013 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 -0.51239 0.00000 0.00000 -0.24344
|
|
51 9D-1 0.00000 0.00000 -0.45289 5.82579 0.00000
|
|
52 9D+2 0.00246 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.03687 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 -0.02912 0.00000 0.00000 -0.25130
|
|
56 10F-1 0.00000 0.00000 -0.14997 0.25680 0.00000
|
|
57 10F+2 -0.04034 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.21641 0.00000 0.00000 -0.06561
|
|
60 10F-3 0.00000 0.00000 0.29198 0.39926 0.00000
|
|
61 3 H 1S 0.15278 0.00000 0.05149 -0.36061 0.00000
|
|
62 2S -0.34136 0.00000 -0.42240 -5.24133 0.00000
|
|
63 3S -0.14490 0.00000 0.02228 -0.15841 0.00000
|
|
64 4PX 0.00000 0.35275 0.00000 0.00000 0.54104
|
|
65 4PY -0.04584 0.00000 0.16406 0.08278 0.00000
|
|
66 4PZ 0.13009 0.00000 -0.09245 0.00488 0.00000
|
|
67 5PX 0.00000 -0.30901 0.00000 0.00000 -0.52520
|
|
68 5PY 0.27739 0.00000 -0.04113 2.02965 0.00000
|
|
69 5PZ -0.26679 0.00000 0.07447 0.70866 0.00000
|
|
70 6D 0 -0.29800 0.00000 0.19088 0.14561 0.00000
|
|
71 6D+1 0.00000 0.42483 0.00000 0.00000 0.25752
|
|
72 6D-1 0.28291 0.00000 -0.26436 -0.40975 0.00000
|
|
73 6D+2 0.26544 0.00000 -0.36151 -0.15577 0.00000
|
|
74 6D-2 0.00000 -0.14290 0.00000 0.00000 0.14508
|
|
75 4 H 1S 0.15278 0.00000 -0.05149 0.36061 0.00000
|
|
76 2S -0.34136 0.00000 0.42240 5.24133 0.00000
|
|
77 3S -0.14490 0.00000 -0.02228 0.15841 0.00000
|
|
78 4PX 0.00000 0.35275 0.00000 0.00000 0.54104
|
|
79 4PY 0.04584 0.00000 0.16406 0.08278 0.00000
|
|
80 4PZ 0.13009 0.00000 0.09245 -0.00488 0.00000
|
|
81 5PX 0.00000 -0.30901 0.00000 0.00000 -0.52520
|
|
82 5PY -0.27739 0.00000 -0.04113 2.02965 0.00000
|
|
83 5PZ -0.26679 0.00000 -0.07447 -0.70866 0.00000
|
|
84 6D 0 -0.29800 0.00000 -0.19088 -0.14561 0.00000
|
|
85 6D+1 0.00000 0.42483 0.00000 0.00000 0.25752
|
|
86 6D-1 -0.28291 0.00000 -0.26436 -0.40975 0.00000
|
|
87 6D+2 0.26544 0.00000 0.36151 0.15577 0.00000
|
|
88 6D-2 0.00000 0.14290 0.00000 0.00000 -0.14508
|
|
89 5 H 1S 0.15278 0.00000 0.05149 0.36061 0.00000
|
|
90 2S -0.34136 0.00000 -0.42240 5.24133 0.00000
|
|
91 3S -0.14490 0.00000 0.02228 0.15841 0.00000
|
|
92 4PX 0.00000 -0.35275 0.00000 0.00000 0.54104
|
|
93 4PY -0.04584 0.00000 0.16406 -0.08278 0.00000
|
|
94 4PZ -0.13009 0.00000 0.09245 0.00488 0.00000
|
|
95 5PX 0.00000 0.30901 0.00000 0.00000 -0.52520
|
|
96 5PY 0.27739 0.00000 -0.04113 -2.02965 0.00000
|
|
97 5PZ 0.26679 0.00000 -0.07447 0.70866 0.00000
|
|
98 6D 0 -0.29800 0.00000 0.19088 -0.14561 0.00000
|
|
99 6D+1 0.00000 0.42483 0.00000 0.00000 -0.25752
|
|
100 6D-1 -0.28291 0.00000 0.26436 -0.40975 0.00000
|
|
101 6D+2 0.26544 0.00000 -0.36151 0.15577 0.00000
|
|
102 6D-2 0.00000 0.14290 0.00000 0.00000 0.14508
|
|
103 6 H 1S 0.15278 0.00000 -0.05149 -0.36061 0.00000
|
|
104 2S -0.34136 0.00000 0.42240 -5.24133 0.00000
|
|
105 3S -0.14490 0.00000 -0.02228 -0.15841 0.00000
|
|
106 4PX 0.00000 -0.35275 0.00000 0.00000 0.54104
|
|
107 4PY 0.04584 0.00000 0.16406 -0.08278 0.00000
|
|
108 4PZ -0.13009 0.00000 -0.09245 -0.00488 0.00000
|
|
109 5PX 0.00000 0.30901 0.00000 0.00000 -0.52520
|
|
110 5PY -0.27739 0.00000 -0.04113 -2.02965 0.00000
|
|
111 5PZ 0.26679 0.00000 0.07447 -0.70866 0.00000
|
|
112 6D 0 -0.29800 0.00000 -0.19088 0.14561 0.00000
|
|
113 6D+1 0.00000 0.42483 0.00000 0.00000 -0.25752
|
|
114 6D-1 0.28291 0.00000 0.26436 -0.40975 0.00000
|
|
115 6D+2 0.26544 0.00000 0.36151 -0.15577 0.00000
|
|
116 6D-2 0.00000 -0.14290 0.00000 0.00000 -0.14508
|
|
86 87 88 89 90
|
|
(B1G)--V (B3G)--V (AG)--V (B1U)--V (B3U)--V
|
|
Eigenvalues -- 4.18663 4.22037 4.22709 4.28022 4.32535
|
|
1 1 C 1S 0.00000 0.00000 0.05225 0.04555 0.00000
|
|
2 2S 0.00000 0.00000 0.37833 0.51279 0.00000
|
|
3 3S 0.00000 0.00000 0.14964 0.30183 0.00000
|
|
4 4S 0.00000 0.00000 0.44842 -0.63226 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.06590
|
|
6 5PY 0.00000 0.05295 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.31785 -0.14126 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04368
|
|
9 6PY 0.00000 -1.62401 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.35831 1.19587 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.06895
|
|
12 7PY 0.00000 0.40979 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.77328 1.17254 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.02213 -0.16354 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.22069
|
|
16 8D-1 0.00000 0.15394 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.01601 0.10375 0.00000
|
|
18 8D-2 0.00095 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.11510 0.08043 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00530
|
|
21 9D-1 0.00000 -1.70616 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.15603 -0.08560 0.00000
|
|
23 9D-2 0.31890 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.20826 -0.34528 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.44154
|
|
26 10F-1 0.00000 -0.48064 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.01992 -0.08538 0.00000
|
|
28 10F-2 -0.03101 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.35073
|
|
30 10F-3 0.00000 0.40933 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.05225 -0.04555 0.00000
|
|
32 2S 0.00000 0.00000 0.37833 -0.51279 0.00000
|
|
33 3S 0.00000 0.00000 0.14964 -0.30183 0.00000
|
|
34 4S 0.00000 0.00000 0.44842 0.63226 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.06590
|
|
36 5PY 0.00000 -0.05295 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.31785 -0.14126 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.04368
|
|
39 6PY 0.00000 1.62401 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.35831 1.19587 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.06895
|
|
42 7PY 0.00000 -0.40979 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.77328 1.17254 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.02213 0.16354 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.22069
|
|
46 8D-1 0.00000 0.15394 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 -0.01601 -0.10375 0.00000
|
|
48 8D-2 0.00095 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.11510 -0.08043 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00530
|
|
51 9D-1 0.00000 -1.70616 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.15603 0.08560 0.00000
|
|
53 9D-2 0.31890 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.20826 -0.34528 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.44154
|
|
56 10F-1 0.00000 0.48064 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 -0.01992 -0.08538 0.00000
|
|
58 10F-2 0.03101 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.35073
|
|
60 10F-3 0.00000 -0.40933 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.25911 0.07109 -0.04472 0.00000
|
|
62 2S 0.00000 1.72849 -0.19395 -0.68389 0.00000
|
|
63 3S 0.00000 -0.11912 -0.22309 -0.45019 0.00000
|
|
64 4PX 0.56187 0.00000 0.00000 0.00000 0.28311
|
|
65 4PY 0.00000 0.17510 -0.45788 -0.40017 0.00000
|
|
66 4PZ 0.00000 -0.22954 0.44344 0.23136 0.00000
|
|
67 5PX -0.54508 0.00000 0.00000 0.00000 -0.13981
|
|
68 5PY 0.00000 -1.11440 0.46601 0.77096 0.00000
|
|
69 5PZ 0.00000 -0.04126 -0.44256 -0.09209 0.00000
|
|
70 6D 0 0.00000 -0.15595 0.10652 0.29695 0.00000
|
|
71 6D+1 0.25616 0.00000 0.00000 0.00000 -0.37516
|
|
72 6D-1 0.00000 -0.03351 0.00527 -0.22721 0.00000
|
|
73 6D+2 0.00000 -0.47381 -0.03842 0.04709 0.00000
|
|
74 6D-2 0.20881 0.00000 0.00000 0.00000 0.23234
|
|
75 4 H 1S 0.00000 -0.25911 0.07109 -0.04472 0.00000
|
|
76 2S 0.00000 -1.72849 -0.19395 -0.68389 0.00000
|
|
77 3S 0.00000 0.11912 -0.22309 -0.45019 0.00000
|
|
78 4PX -0.56187 0.00000 0.00000 0.00000 0.28311
|
|
79 4PY 0.00000 0.17510 0.45788 0.40017 0.00000
|
|
80 4PZ 0.00000 0.22954 0.44344 0.23136 0.00000
|
|
81 5PX 0.54508 0.00000 0.00000 0.00000 -0.13981
|
|
82 5PY 0.00000 -1.11440 -0.46601 -0.77096 0.00000
|
|
83 5PZ 0.00000 0.04126 -0.44256 -0.09209 0.00000
|
|
84 6D 0 0.00000 0.15595 0.10652 0.29695 0.00000
|
|
85 6D+1 -0.25616 0.00000 0.00000 0.00000 -0.37516
|
|
86 6D-1 0.00000 -0.03351 -0.00527 0.22721 0.00000
|
|
87 6D+2 0.00000 0.47381 -0.03842 0.04709 0.00000
|
|
88 6D-2 0.20881 0.00000 0.00000 0.00000 -0.23234
|
|
89 5 H 1S 0.00000 -0.25911 0.07109 0.04472 0.00000
|
|
90 2S 0.00000 -1.72849 -0.19395 0.68389 0.00000
|
|
91 3S 0.00000 0.11912 -0.22309 0.45019 0.00000
|
|
92 4PX 0.56187 0.00000 0.00000 0.00000 0.28311
|
|
93 4PY 0.00000 -0.17510 -0.45788 0.40017 0.00000
|
|
94 4PZ 0.00000 -0.22954 -0.44344 0.23136 0.00000
|
|
95 5PX -0.54508 0.00000 0.00000 0.00000 -0.13981
|
|
96 5PY 0.00000 1.11440 0.46601 -0.77096 0.00000
|
|
97 5PZ 0.00000 -0.04126 0.44256 -0.09209 0.00000
|
|
98 6D 0 0.00000 0.15595 0.10652 -0.29695 0.00000
|
|
99 6D+1 -0.25616 0.00000 0.00000 0.00000 0.37516
|
|
100 6D-1 0.00000 -0.03351 -0.00527 -0.22721 0.00000
|
|
101 6D+2 0.00000 0.47381 -0.03842 -0.04709 0.00000
|
|
102 6D-2 0.20881 0.00000 0.00000 0.00000 0.23234
|
|
103 6 H 1S 0.00000 0.25911 0.07109 0.04472 0.00000
|
|
104 2S 0.00000 1.72849 -0.19395 0.68389 0.00000
|
|
105 3S 0.00000 -0.11912 -0.22309 0.45019 0.00000
|
|
106 4PX -0.56187 0.00000 0.00000 0.00000 0.28311
|
|
107 4PY 0.00000 -0.17510 0.45788 -0.40017 0.00000
|
|
108 4PZ 0.00000 0.22954 -0.44344 0.23136 0.00000
|
|
109 5PX 0.54508 0.00000 0.00000 0.00000 -0.13981
|
|
110 5PY 0.00000 1.11440 -0.46601 0.77096 0.00000
|
|
111 5PZ 0.00000 0.04126 0.44256 -0.09209 0.00000
|
|
112 6D 0 0.00000 -0.15595 0.10652 -0.29695 0.00000
|
|
113 6D+1 0.25616 0.00000 0.00000 0.00000 0.37516
|
|
114 6D-1 0.00000 -0.03351 0.00527 0.22721 0.00000
|
|
115 6D+2 0.00000 -0.47381 -0.03842 -0.04709 0.00000
|
|
116 6D-2 0.20881 0.00000 0.00000 0.00000 -0.23234
|
|
91 92 93 94 95
|
|
(B2G)--V (B1U)--V (B2U)--V (AU)--V (AG)--V
|
|
Eigenvalues -- 4.35564 4.38979 4.44662 4.54656 4.67294
|
|
1 1 C 1S 0.00000 0.04952 0.00000 0.00000 -0.01552
|
|
2 2S 0.00000 0.36305 0.00000 0.00000 -0.56943
|
|
3 3S 0.00000 0.09160 0.00000 0.00000 -0.48393
|
|
4 4S 0.00000 3.07848 0.00000 0.00000 0.23016
|
|
5 5PX 0.11962 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.10034 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.16879 0.00000 0.00000 0.89024
|
|
8 6PX -0.04169 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.81241 0.00000 0.00000
|
|
10 6PZ 0.00000 1.62325 0.00000 0.00000 -0.39445
|
|
11 7PX 0.19090 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.17314 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.96468 0.00000 0.00000 -0.05963
|
|
14 8D 0 0.00000 -0.10256 0.00000 0.00000 -0.06800
|
|
15 8D+1 0.19870 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.02730 0.00000 0.00000
|
|
17 8D+2 0.00000 0.12131 0.00000 0.00000 -0.05322
|
|
18 8D-2 0.00000 0.00000 0.00000 0.25916 0.00000
|
|
19 9D 0 0.00000 -0.80475 0.00000 0.00000 1.22882
|
|
20 9D+1 0.54669 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.80897 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.81823 0.00000 0.00000 0.53515
|
|
23 9D-2 0.00000 0.00000 0.00000 0.72431 0.00000
|
|
24 10F 0 0.00000 -0.12912 0.00000 0.00000 -0.53948
|
|
25 10F+1 -0.05649 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.08818 0.00000 0.00000
|
|
27 10F+2 0.00000 -0.27981 0.00000 0.00000 0.08565
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.30227 0.00000
|
|
29 10F+3 0.14848 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.15178 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.04952 0.00000 0.00000 -0.01552
|
|
32 2S 0.00000 -0.36305 0.00000 0.00000 -0.56943
|
|
33 3S 0.00000 -0.09160 0.00000 0.00000 -0.48393
|
|
34 4S 0.00000 -3.07848 0.00000 0.00000 0.23016
|
|
35 5PX -0.11962 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 -0.10034 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.16879 0.00000 0.00000 -0.89024
|
|
38 6PX 0.04169 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.81241 0.00000 0.00000
|
|
40 6PZ 0.00000 1.62325 0.00000 0.00000 0.39445
|
|
41 7PX -0.19090 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 -0.17314 0.00000 0.00000
|
|
43 7PZ 0.00000 -0.96468 0.00000 0.00000 0.05963
|
|
44 8D 0 0.00000 0.10256 0.00000 0.00000 -0.06800
|
|
45 8D+1 0.19870 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.02730 0.00000 0.00000
|
|
47 8D+2 0.00000 -0.12131 0.00000 0.00000 -0.05322
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.25916 0.00000
|
|
49 9D 0 0.00000 0.80475 0.00000 0.00000 1.22882
|
|
50 9D+1 0.54669 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 -0.80897 0.00000 0.00000
|
|
52 9D+2 0.00000 0.81823 0.00000 0.00000 0.53515
|
|
53 9D-2 0.00000 0.00000 0.00000 -0.72431 0.00000
|
|
54 10F 0 0.00000 -0.12912 0.00000 0.00000 0.53948
|
|
55 10F+1 0.05649 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.08818 0.00000 0.00000
|
|
57 10F+2 0.00000 -0.27981 0.00000 0.00000 -0.08565
|
|
58 10F-2 0.00000 0.00000 0.00000 -0.30227 0.00000
|
|
59 10F+3 -0.14848 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.15178 0.00000 0.00000
|
|
61 3 H 1S 0.00000 -0.08205 -0.09160 0.00000 0.02686
|
|
62 2S 0.00000 -1.36068 -0.66607 0.00000 0.32134
|
|
63 3S 0.00000 -0.12430 0.10901 0.00000 -0.08798
|
|
64 4PX 0.46165 0.00000 0.00000 0.32675 0.00000
|
|
65 4PY 0.00000 0.05447 -0.22005 0.00000 -0.10458
|
|
66 4PZ 0.00000 -0.53171 0.35280 0.00000 0.13472
|
|
67 5PX -0.52979 0.00000 0.00000 -0.56759 0.00000
|
|
68 5PY 0.00000 0.38529 0.62711 0.00000 0.31901
|
|
69 5PZ 0.00000 1.05643 -0.38910 0.00000 -0.50323
|
|
70 6D 0 0.00000 -0.04046 0.49725 0.00000 0.33662
|
|
71 6D+1 -0.04636 0.00000 0.00000 0.43055 0.00000
|
|
72 6D-1 0.00000 -0.34640 0.05061 0.00000 -0.07124
|
|
73 6D+2 0.00000 -0.01365 0.16822 0.00000 0.19523
|
|
74 6D-2 0.42507 0.00000 0.00000 0.25077 0.00000
|
|
75 4 H 1S 0.00000 -0.08205 0.09160 0.00000 0.02686
|
|
76 2S 0.00000 -1.36068 0.66607 0.00000 0.32134
|
|
77 3S 0.00000 -0.12430 -0.10901 0.00000 -0.08798
|
|
78 4PX 0.46165 0.00000 0.00000 -0.32675 0.00000
|
|
79 4PY 0.00000 -0.05447 -0.22005 0.00000 0.10458
|
|
80 4PZ 0.00000 -0.53171 -0.35280 0.00000 0.13472
|
|
81 5PX -0.52979 0.00000 0.00000 0.56759 0.00000
|
|
82 5PY 0.00000 -0.38529 0.62711 0.00000 -0.31901
|
|
83 5PZ 0.00000 1.05643 0.38910 0.00000 -0.50323
|
|
84 6D 0 0.00000 -0.04046 -0.49725 0.00000 0.33662
|
|
85 6D+1 -0.04636 0.00000 0.00000 -0.43055 0.00000
|
|
86 6D-1 0.00000 0.34640 0.05061 0.00000 0.07124
|
|
87 6D+2 0.00000 -0.01365 -0.16822 0.00000 0.19523
|
|
88 6D-2 -0.42507 0.00000 0.00000 0.25077 0.00000
|
|
89 5 H 1S 0.00000 0.08205 -0.09160 0.00000 0.02686
|
|
90 2S 0.00000 1.36068 -0.66607 0.00000 0.32134
|
|
91 3S 0.00000 0.12430 0.10901 0.00000 -0.08798
|
|
92 4PX -0.46165 0.00000 0.00000 -0.32675 0.00000
|
|
93 4PY 0.00000 -0.05447 -0.22005 0.00000 -0.10458
|
|
94 4PZ 0.00000 -0.53171 -0.35280 0.00000 -0.13472
|
|
95 5PX 0.52979 0.00000 0.00000 0.56759 0.00000
|
|
96 5PY 0.00000 -0.38529 0.62711 0.00000 0.31901
|
|
97 5PZ 0.00000 1.05643 0.38910 0.00000 0.50323
|
|
98 6D 0 0.00000 0.04046 0.49725 0.00000 0.33662
|
|
99 6D+1 -0.04636 0.00000 0.00000 0.43055 0.00000
|
|
100 6D-1 0.00000 -0.34640 -0.05061 0.00000 0.07124
|
|
101 6D+2 0.00000 0.01365 0.16822 0.00000 0.19523
|
|
102 6D-2 -0.42507 0.00000 0.00000 -0.25077 0.00000
|
|
103 6 H 1S 0.00000 0.08205 0.09160 0.00000 0.02686
|
|
104 2S 0.00000 1.36068 0.66607 0.00000 0.32134
|
|
105 3S 0.00000 0.12430 -0.10901 0.00000 -0.08798
|
|
106 4PX -0.46165 0.00000 0.00000 0.32675 0.00000
|
|
107 4PY 0.00000 0.05447 -0.22005 0.00000 0.10458
|
|
108 4PZ 0.00000 -0.53171 0.35280 0.00000 -0.13472
|
|
109 5PX 0.52979 0.00000 0.00000 -0.56759 0.00000
|
|
110 5PY 0.00000 0.38529 0.62711 0.00000 -0.31901
|
|
111 5PZ 0.00000 1.05643 -0.38910 0.00000 0.50323
|
|
112 6D 0 0.00000 0.04046 -0.49725 0.00000 0.33662
|
|
113 6D+1 -0.04636 0.00000 0.00000 -0.43055 0.00000
|
|
114 6D-1 0.00000 0.34640 -0.05061 0.00000 -0.07124
|
|
115 6D+2 0.00000 0.01365 -0.16822 0.00000 0.19523
|
|
116 6D-2 0.42507 0.00000 0.00000 -0.25077 0.00000
|
|
96 97 98 99 100
|
|
(B1U)--V (B2G)--V (B3U)--V (B3G)--V (AG)--V
|
|
Eigenvalues -- 4.86008 4.87506 4.90959 4.94599 5.00766
|
|
1 1 C 1S 0.24643 0.00000 0.00000 0.00000 0.17680
|
|
2 2S -0.25404 0.00000 0.00000 0.00000 0.45586
|
|
3 3S -0.79605 0.00000 0.00000 0.00000 -0.15012
|
|
4 4S 1.67246 0.00000 0.00000 0.00000 0.66527
|
|
5 5PX 0.00000 -0.26190 -0.09456 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.02366 0.00000
|
|
7 5PZ -0.27688 0.00000 0.00000 0.00000 0.23535
|
|
8 6PX 0.00000 1.69223 0.85074 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -1.99394 0.00000
|
|
10 6PZ 3.96286 0.00000 0.00000 0.00000 -0.40583
|
|
11 7PX 0.00000 0.14524 -0.00529 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -1.23513 0.00000
|
|
13 7PZ 0.41613 0.00000 0.00000 0.00000 -0.05165
|
|
14 8D 0 -0.92061 0.00000 0.00000 0.00000 -0.28298
|
|
15 8D+1 0.00000 -0.59277 0.41151 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.13196 0.00000
|
|
17 8D+2 0.34489 0.00000 0.00000 0.00000 0.25686
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.53451 0.00000 0.00000 0.00000 -0.16510
|
|
20 9D+1 0.00000 -0.83260 0.28943 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 3.49701 0.00000
|
|
22 9D+2 -1.04077 0.00000 0.00000 0.00000 -0.33786
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.69514 0.00000 0.00000 0.00000 -0.17076
|
|
25 10F+1 0.00000 1.25622 0.14860 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 -0.26666 0.00000
|
|
27 10F+2 -0.13973 0.00000 0.00000 0.00000 0.33169
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 -0.17820 -0.58068 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.12488 0.00000
|
|
31 2 C 1S -0.24643 0.00000 0.00000 0.00000 0.17680
|
|
32 2S 0.25404 0.00000 0.00000 0.00000 0.45586
|
|
33 3S 0.79605 0.00000 0.00000 0.00000 -0.15012
|
|
34 4S -1.67246 0.00000 0.00000 0.00000 0.66527
|
|
35 5PX 0.00000 0.26190 -0.09456 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 -0.02366 0.00000
|
|
37 5PZ -0.27688 0.00000 0.00000 0.00000 -0.23535
|
|
38 6PX 0.00000 -1.69223 0.85074 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 1.99394 0.00000
|
|
40 6PZ 3.96286 0.00000 0.00000 0.00000 0.40583
|
|
41 7PX 0.00000 -0.14524 -0.00529 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 1.23513 0.00000
|
|
43 7PZ 0.41613 0.00000 0.00000 0.00000 0.05165
|
|
44 8D 0 0.92061 0.00000 0.00000 0.00000 -0.28298
|
|
45 8D+1 0.00000 -0.59277 -0.41151 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.13196 0.00000
|
|
47 8D+2 -0.34489 0.00000 0.00000 0.00000 0.25686
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.53451 0.00000 0.00000 0.00000 -0.16510
|
|
50 9D+1 0.00000 -0.83260 -0.28943 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 3.49701 0.00000
|
|
52 9D+2 1.04077 0.00000 0.00000 0.00000 -0.33786
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.69514 0.00000 0.00000 0.00000 0.17076
|
|
55 10F+1 0.00000 -1.25622 0.14860 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.26666 0.00000
|
|
57 10F+2 -0.13973 0.00000 0.00000 0.00000 -0.33169
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.17820 -0.58068 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 -0.12488 0.00000
|
|
61 3 H 1S 0.09574 0.00000 0.00000 -0.35997 0.32996
|
|
62 2S -1.95988 0.00000 0.00000 -0.54143 -0.57991
|
|
63 3S -0.32602 0.00000 0.00000 0.61933 -0.18367
|
|
64 4PX 0.00000 -0.07847 -0.22539 0.00000 0.00000
|
|
65 4PY -0.12952 0.00000 0.00000 0.06608 -0.41496
|
|
66 4PZ -0.09641 0.00000 0.00000 0.08111 -0.32179
|
|
67 5PX 0.00000 -0.14722 -0.40684 0.00000 0.00000
|
|
68 5PY 0.81097 0.00000 0.00000 0.22970 0.27679
|
|
69 5PZ 0.30690 0.00000 0.00000 -0.82499 0.70664
|
|
70 6D 0 -0.00717 0.00000 0.00000 0.54455 -0.28867
|
|
71 6D+1 0.00000 -0.00394 0.34319 0.00000 0.00000
|
|
72 6D-1 0.29459 0.00000 0.00000 0.33799 -0.30856
|
|
73 6D+2 0.09551 0.00000 0.00000 -0.11496 -0.14581
|
|
74 6D-2 0.00000 0.28137 0.60573 0.00000 0.00000
|
|
75 4 H 1S 0.09574 0.00000 0.00000 0.35997 0.32996
|
|
76 2S -1.95988 0.00000 0.00000 0.54143 -0.57991
|
|
77 3S -0.32602 0.00000 0.00000 -0.61933 -0.18367
|
|
78 4PX 0.00000 -0.07847 -0.22539 0.00000 0.00000
|
|
79 4PY 0.12952 0.00000 0.00000 0.06608 0.41496
|
|
80 4PZ -0.09641 0.00000 0.00000 -0.08111 -0.32179
|
|
81 5PX 0.00000 -0.14722 -0.40684 0.00000 0.00000
|
|
82 5PY -0.81097 0.00000 0.00000 0.22970 -0.27679
|
|
83 5PZ 0.30690 0.00000 0.00000 0.82499 0.70664
|
|
84 6D 0 -0.00717 0.00000 0.00000 -0.54455 -0.28867
|
|
85 6D+1 0.00000 -0.00394 0.34319 0.00000 0.00000
|
|
86 6D-1 -0.29459 0.00000 0.00000 0.33799 0.30856
|
|
87 6D+2 0.09551 0.00000 0.00000 0.11496 -0.14581
|
|
88 6D-2 0.00000 -0.28137 -0.60573 0.00000 0.00000
|
|
89 5 H 1S -0.09574 0.00000 0.00000 0.35997 0.32996
|
|
90 2S 1.95988 0.00000 0.00000 0.54143 -0.57991
|
|
91 3S 0.32602 0.00000 0.00000 -0.61933 -0.18367
|
|
92 4PX 0.00000 0.07847 -0.22539 0.00000 0.00000
|
|
93 4PY 0.12952 0.00000 0.00000 -0.06608 -0.41496
|
|
94 4PZ -0.09641 0.00000 0.00000 0.08111 0.32179
|
|
95 5PX 0.00000 0.14722 -0.40684 0.00000 0.00000
|
|
96 5PY -0.81097 0.00000 0.00000 -0.22970 0.27679
|
|
97 5PZ 0.30690 0.00000 0.00000 -0.82499 -0.70664
|
|
98 6D 0 0.00717 0.00000 0.00000 -0.54455 -0.28867
|
|
99 6D+1 0.00000 -0.00394 -0.34319 0.00000 0.00000
|
|
100 6D-1 0.29459 0.00000 0.00000 0.33799 0.30856
|
|
101 6D+2 -0.09551 0.00000 0.00000 0.11496 -0.14581
|
|
102 6D-2 0.00000 -0.28137 0.60573 0.00000 0.00000
|
|
103 6 H 1S -0.09574 0.00000 0.00000 -0.35997 0.32996
|
|
104 2S 1.95988 0.00000 0.00000 -0.54143 -0.57991
|
|
105 3S 0.32602 0.00000 0.00000 0.61933 -0.18367
|
|
106 4PX 0.00000 0.07847 -0.22539 0.00000 0.00000
|
|
107 4PY -0.12952 0.00000 0.00000 -0.06608 0.41496
|
|
108 4PZ -0.09641 0.00000 0.00000 -0.08111 0.32179
|
|
109 5PX 0.00000 0.14722 -0.40684 0.00000 0.00000
|
|
110 5PY 0.81097 0.00000 0.00000 -0.22970 -0.27679
|
|
111 5PZ 0.30690 0.00000 0.00000 0.82499 -0.70664
|
|
112 6D 0 0.00717 0.00000 0.00000 0.54455 -0.28867
|
|
113 6D+1 0.00000 -0.00394 -0.34319 0.00000 0.00000
|
|
114 6D-1 -0.29459 0.00000 0.00000 0.33799 -0.30856
|
|
115 6D+2 -0.09551 0.00000 0.00000 -0.11496 -0.14581
|
|
116 6D-2 0.00000 0.28137 -0.60573 0.00000 0.00000
|
|
101 102 103 104 105
|
|
(B2U)--V (AG)--V (B1G)--V (B3G)--V (B2G)--V
|
|
Eigenvalues -- 5.10372 5.20802 5.21257 5.35641 5.37955
|
|
1 1 C 1S 0.00000 -0.26972 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.20187 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 1.00941 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.11737 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.10194
|
|
6 5PY -0.60798 0.00000 0.00000 -0.61555 0.00000
|
|
7 5PZ 0.00000 0.26308 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.73741
|
|
9 6PY 1.29809 0.00000 0.00000 -0.04562 0.00000
|
|
10 6PZ 0.00000 0.02633 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03535
|
|
12 7PY -0.08144 0.00000 0.00000 -0.77448 0.00000
|
|
13 7PZ 0.00000 -0.01488 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.24808 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.47191
|
|
16 8D-1 -0.08713 0.00000 0.00000 -0.20369 0.00000
|
|
17 8D+2 0.00000 -0.54370 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.65067 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.20709 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.26782
|
|
21 9D-1 0.87090 0.00000 0.00000 -1.04617 0.00000
|
|
22 9D+2 0.00000 0.00217 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.37537 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.00316 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.12490
|
|
26 10F-1 -0.12823 0.00000 0.00000 0.08736 0.00000
|
|
27 10F+2 0.00000 0.00415 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.59892 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.84708
|
|
30 10F-3 -0.43851 0.00000 0.00000 -0.51919 0.00000
|
|
31 2 C 1S 0.00000 -0.26972 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.20187 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 1.00941 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.11737 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.10194
|
|
36 5PY -0.60798 0.00000 0.00000 0.61555 0.00000
|
|
37 5PZ 0.00000 -0.26308 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.73741
|
|
39 6PY 1.29809 0.00000 0.00000 0.04562 0.00000
|
|
40 6PZ 0.00000 -0.02633 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.03535
|
|
42 7PY -0.08144 0.00000 0.00000 0.77448 0.00000
|
|
43 7PZ 0.00000 0.01488 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 -0.24808 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.47191
|
|
46 8D-1 0.08713 0.00000 0.00000 -0.20369 0.00000
|
|
47 8D+2 0.00000 -0.54370 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.65067 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.20709 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.26782
|
|
51 9D-1 -0.87090 0.00000 0.00000 -1.04617 0.00000
|
|
52 9D+2 0.00000 0.00217 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.37537 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00316 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.12490
|
|
56 10F-1 -0.12823 0.00000 0.00000 -0.08736 0.00000
|
|
57 10F+2 0.00000 -0.00415 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 -0.59892 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 -0.84708
|
|
60 10F-3 -0.43851 0.00000 0.00000 0.51919 0.00000
|
|
61 3 H 1S -0.52517 0.04796 0.00000 -0.44393 0.00000
|
|
62 2S -0.40638 -0.46992 0.00000 1.53244 0.00000
|
|
63 3S 0.23669 0.01785 0.00000 0.39751 0.00000
|
|
64 4PX 0.00000 0.00000 -0.28232 0.00000 0.32530
|
|
65 4PY 0.32563 0.25029 0.00000 0.18072 0.00000
|
|
66 4PZ 0.39920 0.24354 0.00000 0.22642 0.00000
|
|
67 5PX 0.00000 0.00000 -0.33944 0.00000 0.35620
|
|
68 5PY -0.25981 0.13091 0.00000 -0.97187 0.00000
|
|
69 5PZ -0.26126 0.26153 0.00000 -0.34449 0.00000
|
|
70 6D 0 -0.11926 -0.15850 0.00000 -0.34095 0.00000
|
|
71 6D+1 0.00000 0.00000 0.33235 0.00000 -0.46541
|
|
72 6D-1 0.24567 -0.53600 0.00000 0.37953 0.00000
|
|
73 6D+2 -0.33456 0.18038 0.00000 -0.32221 0.00000
|
|
74 6D-2 0.00000 0.00000 0.55153 0.00000 -0.47455
|
|
75 4 H 1S 0.52517 0.04796 0.00000 0.44393 0.00000
|
|
76 2S 0.40638 -0.46992 0.00000 -1.53244 0.00000
|
|
77 3S -0.23669 0.01785 0.00000 -0.39751 0.00000
|
|
78 4PX 0.00000 0.00000 0.28232 0.00000 0.32530
|
|
79 4PY 0.32563 -0.25029 0.00000 0.18072 0.00000
|
|
80 4PZ -0.39920 0.24354 0.00000 -0.22642 0.00000
|
|
81 5PX 0.00000 0.00000 0.33944 0.00000 0.35620
|
|
82 5PY -0.25981 -0.13091 0.00000 -0.97187 0.00000
|
|
83 5PZ 0.26126 0.26153 0.00000 0.34449 0.00000
|
|
84 6D 0 0.11926 -0.15850 0.00000 0.34095 0.00000
|
|
85 6D+1 0.00000 0.00000 -0.33235 0.00000 -0.46541
|
|
86 6D-1 0.24567 0.53600 0.00000 0.37953 0.00000
|
|
87 6D+2 0.33456 0.18038 0.00000 0.32221 0.00000
|
|
88 6D-2 0.00000 0.00000 0.55153 0.00000 0.47455
|
|
89 5 H 1S -0.52517 0.04796 0.00000 0.44393 0.00000
|
|
90 2S -0.40638 -0.46992 0.00000 -1.53244 0.00000
|
|
91 3S 0.23669 0.01785 0.00000 -0.39751 0.00000
|
|
92 4PX 0.00000 0.00000 -0.28232 0.00000 -0.32530
|
|
93 4PY 0.32563 0.25029 0.00000 -0.18072 0.00000
|
|
94 4PZ -0.39920 -0.24354 0.00000 0.22642 0.00000
|
|
95 5PX 0.00000 0.00000 -0.33944 0.00000 -0.35620
|
|
96 5PY -0.25981 0.13091 0.00000 0.97187 0.00000
|
|
97 5PZ 0.26126 -0.26153 0.00000 -0.34449 0.00000
|
|
98 6D 0 -0.11926 -0.15850 0.00000 0.34095 0.00000
|
|
99 6D+1 0.00000 0.00000 -0.33235 0.00000 -0.46541
|
|
100 6D-1 -0.24567 0.53600 0.00000 0.37953 0.00000
|
|
101 6D+2 -0.33456 0.18038 0.00000 0.32221 0.00000
|
|
102 6D-2 0.00000 0.00000 0.55153 0.00000 0.47455
|
|
103 6 H 1S 0.52517 0.04796 0.00000 -0.44393 0.00000
|
|
104 2S 0.40638 -0.46992 0.00000 1.53244 0.00000
|
|
105 3S -0.23669 0.01785 0.00000 0.39751 0.00000
|
|
106 4PX 0.00000 0.00000 0.28232 0.00000 -0.32530
|
|
107 4PY 0.32563 -0.25029 0.00000 -0.18072 0.00000
|
|
108 4PZ 0.39920 -0.24354 0.00000 -0.22642 0.00000
|
|
109 5PX 0.00000 0.00000 0.33944 0.00000 -0.35620
|
|
110 5PY -0.25981 -0.13091 0.00000 0.97187 0.00000
|
|
111 5PZ -0.26126 -0.26153 0.00000 0.34449 0.00000
|
|
112 6D 0 0.11926 -0.15850 0.00000 -0.34095 0.00000
|
|
113 6D+1 0.00000 0.00000 0.33235 0.00000 -0.46541
|
|
114 6D-1 -0.24567 -0.53600 0.00000 0.37953 0.00000
|
|
115 6D+2 0.33456 0.18038 0.00000 -0.32221 0.00000
|
|
116 6D-2 0.00000 0.00000 0.55153 0.00000 -0.47455
|
|
106 107 108 109 110
|
|
(B1U)--V (AU)--V (B2U)--V (AG)--V (B1U)--V
|
|
Eigenvalues -- 5.43373 5.52126 5.53358 5.64714 5.76040
|
|
1 1 C 1S -0.04698 0.00000 0.00000 -0.07590 -0.01375
|
|
2 2S 0.39934 0.00000 0.00000 -1.16193 0.51759
|
|
3 3S 0.54524 0.00000 0.00000 -0.70049 0.42087
|
|
4 4S -1.75269 0.00000 0.00000 -1.24951 1.04820
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.24675 0.00000 0.00000
|
|
7 5PZ 0.04940 0.00000 0.00000 0.26761 0.13716
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 3.36149 0.00000 0.00000
|
|
10 6PZ 2.44197 0.00000 0.00000 -1.37771 3.97548
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.56357 0.00000 0.00000
|
|
13 7PZ 1.14312 0.00000 0.00000 -0.37851 0.60740
|
|
14 8D 0 0.16165 0.00000 0.00000 -0.31405 -0.84928
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.42212 0.00000 0.00000
|
|
17 8D+2 -0.03451 0.00000 0.00000 -0.22794 -0.59329
|
|
18 8D-2 0.00000 0.42945 0.00000 0.00000 0.00000
|
|
19 9D 0 0.44059 0.00000 0.00000 -0.26204 -1.15378
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.72625 0.00000 0.00000
|
|
22 9D+2 0.66914 0.00000 0.00000 0.03240 -0.89301
|
|
23 9D-2 0.00000 0.41252 0.00000 0.00000 0.00000
|
|
24 10F 0 0.43323 0.00000 0.00000 -0.67585 0.36081
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.59280 0.00000 0.00000
|
|
27 10F+2 -0.20886 0.00000 0.00000 -0.27564 0.09516
|
|
28 10F-2 0.00000 1.09274 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 -0.48807 0.00000 0.00000
|
|
31 2 C 1S 0.04698 0.00000 0.00000 -0.07590 0.01375
|
|
32 2S -0.39934 0.00000 0.00000 -1.16193 -0.51759
|
|
33 3S -0.54524 0.00000 0.00000 -0.70049 -0.42087
|
|
34 4S 1.75269 0.00000 0.00000 -1.24951 -1.04820
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.24675 0.00000 0.00000
|
|
37 5PZ 0.04940 0.00000 0.00000 -0.26761 0.13716
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 3.36149 0.00000 0.00000
|
|
40 6PZ 2.44197 0.00000 0.00000 1.37771 3.97548
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.56357 0.00000 0.00000
|
|
43 7PZ 1.14312 0.00000 0.00000 0.37851 0.60740
|
|
44 8D 0 -0.16165 0.00000 0.00000 -0.31405 0.84928
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 -0.42212 0.00000 0.00000
|
|
47 8D+2 0.03451 0.00000 0.00000 -0.22794 0.59329
|
|
48 8D-2 0.00000 -0.42945 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.44059 0.00000 0.00000 -0.26204 1.15378
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 -0.72625 0.00000 0.00000
|
|
52 9D+2 -0.66914 0.00000 0.00000 0.03240 0.89301
|
|
53 9D-2 0.00000 -0.41252 0.00000 0.00000 0.00000
|
|
54 10F 0 0.43323 0.00000 0.00000 0.67585 0.36081
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.59280 0.00000 0.00000
|
|
57 10F+2 -0.20886 0.00000 0.00000 0.27564 0.09516
|
|
58 10F-2 0.00000 1.09274 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 -0.48807 0.00000 0.00000
|
|
61 3 H 1S 0.22054 0.00000 0.06898 -0.56448 0.22973
|
|
62 2S -0.81032 0.00000 -2.82577 1.50586 -2.72032
|
|
63 3S -0.23669 0.00000 -0.20934 0.29170 -0.30183
|
|
64 4PX 0.00000 -0.40390 0.00000 0.00000 0.00000
|
|
65 4PY 0.08162 0.00000 0.15264 0.20505 0.19621
|
|
66 4PZ -0.11394 0.00000 0.47532 0.25050 0.14307
|
|
67 5PX 0.00000 -0.34059 0.00000 0.00000 0.00000
|
|
68 5PY 1.00372 0.00000 1.11246 -1.07458 1.08604
|
|
69 5PZ -0.26988 0.00000 0.97476 -0.20530 0.95112
|
|
70 6D 0 0.47528 0.00000 -0.34161 -0.24275 -0.15191
|
|
71 6D+1 0.00000 0.21916 0.00000 0.00000 0.00000
|
|
72 6D-1 0.05498 0.00000 -0.64613 -0.00634 -0.57531
|
|
73 6D+2 0.62336 0.00000 0.22814 -0.52094 0.29806
|
|
74 6D-2 0.00000 0.61385 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.22054 0.00000 -0.06898 -0.56448 0.22973
|
|
76 2S -0.81032 0.00000 2.82577 1.50586 -2.72032
|
|
77 3S -0.23669 0.00000 0.20934 0.29170 -0.30183
|
|
78 4PX 0.00000 0.40390 0.00000 0.00000 0.00000
|
|
79 4PY -0.08162 0.00000 0.15264 -0.20505 -0.19621
|
|
80 4PZ -0.11394 0.00000 -0.47532 0.25050 0.14307
|
|
81 5PX 0.00000 0.34059 0.00000 0.00000 0.00000
|
|
82 5PY -1.00372 0.00000 1.11246 1.07458 -1.08604
|
|
83 5PZ -0.26988 0.00000 -0.97476 -0.20530 0.95112
|
|
84 6D 0 0.47528 0.00000 0.34161 -0.24275 -0.15191
|
|
85 6D+1 0.00000 -0.21916 0.00000 0.00000 0.00000
|
|
86 6D-1 -0.05498 0.00000 -0.64613 0.00634 0.57531
|
|
87 6D+2 0.62336 0.00000 -0.22814 -0.52094 0.29806
|
|
88 6D-2 0.00000 0.61385 0.00000 0.00000 0.00000
|
|
89 5 H 1S -0.22054 0.00000 0.06898 -0.56448 -0.22973
|
|
90 2S 0.81032 0.00000 -2.82577 1.50586 2.72032
|
|
91 3S 0.23669 0.00000 -0.20934 0.29170 0.30183
|
|
92 4PX 0.00000 0.40390 0.00000 0.00000 0.00000
|
|
93 4PY -0.08162 0.00000 0.15264 0.20505 -0.19621
|
|
94 4PZ -0.11394 0.00000 -0.47532 -0.25050 0.14307
|
|
95 5PX 0.00000 0.34059 0.00000 0.00000 0.00000
|
|
96 5PY -1.00372 0.00000 1.11246 -1.07458 -1.08604
|
|
97 5PZ -0.26988 0.00000 -0.97476 0.20530 0.95112
|
|
98 6D 0 -0.47528 0.00000 -0.34161 -0.24275 0.15191
|
|
99 6D+1 0.00000 0.21916 0.00000 0.00000 0.00000
|
|
100 6D-1 0.05498 0.00000 0.64613 0.00634 -0.57531
|
|
101 6D+2 -0.62336 0.00000 0.22814 -0.52094 -0.29806
|
|
102 6D-2 0.00000 -0.61385 0.00000 0.00000 0.00000
|
|
103 6 H 1S -0.22054 0.00000 -0.06898 -0.56448 -0.22973
|
|
104 2S 0.81032 0.00000 2.82577 1.50586 2.72032
|
|
105 3S 0.23669 0.00000 0.20934 0.29170 0.30183
|
|
106 4PX 0.00000 -0.40390 0.00000 0.00000 0.00000
|
|
107 4PY 0.08162 0.00000 0.15264 -0.20505 0.19621
|
|
108 4PZ -0.11394 0.00000 0.47532 -0.25050 0.14307
|
|
109 5PX 0.00000 -0.34059 0.00000 0.00000 0.00000
|
|
110 5PY 1.00372 0.00000 1.11246 1.07458 1.08604
|
|
111 5PZ -0.26988 0.00000 0.97476 0.20530 0.95112
|
|
112 6D 0 -0.47528 0.00000 0.34161 -0.24275 0.15191
|
|
113 6D+1 0.00000 -0.21916 0.00000 0.00000 0.00000
|
|
114 6D-1 -0.05498 0.00000 0.64613 -0.00634 0.57531
|
|
115 6D+2 -0.62336 0.00000 -0.22814 -0.52094 -0.29806
|
|
116 6D-2 0.00000 -0.61385 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
(B3G)--V (B2U)--V (B1U)--V (B3G)--V (AG)--V
|
|
Eigenvalues -- 6.26849 6.34553 6.39184 6.82274 11.72814
|
|
1 1 C 1S 0.00000 0.00000 -0.12572 0.00000 1.51155
|
|
2 2S 0.00000 0.00000 -0.32299 0.00000 7.47111
|
|
3 3S 0.00000 0.00000 -0.02545 0.00000 -1.57378
|
|
4 4S 0.00000 0.00000 -1.05896 0.00000 2.97861
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY -0.10243 0.02601 0.00000 -0.13355 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.61836 0.00000 -0.16181
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 5.52644 2.10633 0.00000 -0.07287 0.00000
|
|
10 6PZ 0.00000 0.00000 5.00766 0.00000 3.55749
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 2.13393 0.32729 0.00000 -0.60964 0.00000
|
|
13 7PZ 0.00000 0.00000 0.77262 0.00000 0.78531
|
|
14 8D 0 0.00000 0.00000 -0.26371 0.00000 -0.09962
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.91867 1.09173 0.00000 -0.69024 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.38013 0.00000 -0.61734
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -1.18306 0.00000 -0.43568
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.55885 0.80129 0.00000 -0.47155 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.83412 0.00000 -1.71859
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.38291 0.00000 -0.30993
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.94760 0.83712 0.00000 2.00503 0.00000
|
|
27 10F+2 0.00000 0.00000 -1.21639 0.00000 -0.59695
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.41406 0.00196 0.00000 0.48547 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.12572 0.00000 1.51155
|
|
32 2S 0.00000 0.00000 0.32299 0.00000 7.47111
|
|
33 3S 0.00000 0.00000 0.02545 0.00000 -1.57378
|
|
34 4S 0.00000 0.00000 1.05896 0.00000 2.97861
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.10243 0.02601 0.00000 0.13355 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.61836 0.00000 0.16181
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY -5.52644 2.10633 0.00000 0.07287 0.00000
|
|
40 6PZ 0.00000 0.00000 5.00766 0.00000 -3.55749
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY -2.13393 0.32729 0.00000 0.60964 0.00000
|
|
43 7PZ 0.00000 0.00000 0.77262 0.00000 -0.78531
|
|
44 8D 0 0.00000 0.00000 0.26371 0.00000 -0.09962
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.91867 -1.09173 0.00000 -0.69024 0.00000
|
|
47 8D+2 0.00000 0.00000 0.38013 0.00000 -0.61734
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 1.18306 0.00000 -0.43568
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.55885 -0.80129 0.00000 -0.47155 0.00000
|
|
52 9D+2 0.00000 0.00000 0.83412 0.00000 -1.71859
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.38291 0.00000 0.30993
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 -0.94760 0.83712 0.00000 -2.00503 0.00000
|
|
57 10F+2 0.00000 0.00000 -1.21639 0.00000 0.59695
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.41406 0.00196 0.00000 -0.48547 0.00000
|
|
61 3 H 1S -0.15954 -0.19319 -0.80208 -0.11355 -0.05165
|
|
62 2S -4.10192 -1.92705 -1.65959 0.77954 -5.06383
|
|
63 3S -0.61980 -0.07093 0.02162 0.22723 -0.49741
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.79925 0.63053 0.68135 0.24048 0.42185
|
|
66 4PZ 0.21434 -0.01164 0.35635 -0.59426 0.24089
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 1.47415 0.83724 0.45465 -0.15587 2.08356
|
|
69 5PZ 1.14186 0.30352 0.22559 -0.43238 1.49166
|
|
70 6D 0 0.13008 0.42023 0.22502 0.52311 0.00919
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 -0.43059 -0.16477 -0.09764 0.47866 -0.47491
|
|
73 6D+2 0.50641 0.45177 0.08702 0.16747 0.37866
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.15954 0.19319 -0.80208 0.11355 -0.05165
|
|
76 2S 4.10192 1.92705 -1.65959 -0.77954 -5.06383
|
|
77 3S 0.61980 0.07093 0.02162 -0.22723 -0.49741
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.79925 0.63053 -0.68135 0.24048 -0.42185
|
|
80 4PZ -0.21434 0.01164 0.35635 0.59426 0.24089
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 1.47415 0.83724 -0.45465 -0.15587 -2.08356
|
|
83 5PZ -1.14186 -0.30352 0.22559 0.43238 1.49166
|
|
84 6D 0 -0.13008 -0.42023 0.22502 -0.52311 0.00919
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 -0.43059 -0.16477 0.09764 0.47866 0.47491
|
|
87 6D+2 -0.50641 -0.45177 0.08702 -0.16747 0.37866
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 5 H 1S 0.15954 -0.19319 0.80208 0.11355 -0.05165
|
|
90 2S 4.10192 -1.92705 1.65959 -0.77954 -5.06383
|
|
91 3S 0.61980 -0.07093 -0.02162 -0.22723 -0.49741
|
|
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 4PY -0.79925 0.63053 -0.68135 -0.24048 0.42185
|
|
94 4PZ 0.21434 0.01164 0.35635 -0.59426 -0.24089
|
|
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PY -1.47415 0.83724 -0.45465 0.15587 2.08356
|
|
97 5PZ 1.14186 -0.30352 0.22559 -0.43238 -1.49166
|
|
98 6D 0 -0.13008 0.42023 -0.22502 -0.52311 0.00919
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 -0.43059 0.16477 -0.09764 0.47866 0.47491
|
|
101 6D+2 -0.50641 0.45177 -0.08702 -0.16747 0.37866
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S -0.15954 0.19319 0.80208 -0.11355 -0.05165
|
|
104 2S -4.10192 1.92705 1.65959 0.77954 -5.06383
|
|
105 3S -0.61980 0.07093 -0.02162 0.22723 -0.49741
|
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 4PY -0.79925 0.63053 0.68135 -0.24048 -0.42185
|
|
108 4PZ -0.21434 -0.01164 0.35635 0.59426 -0.24089
|
|
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 5PY -1.47415 0.83724 0.45465 0.15587 -2.08356
|
|
111 5PZ -1.14186 0.30352 0.22559 0.43238 -1.49166
|
|
112 6D 0 0.13008 -0.42023 -0.22502 0.52311 0.00919
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 -0.43059 0.16477 0.09764 0.47866 -0.47491
|
|
115 6D+2 0.50641 -0.45177 -0.08702 0.16747 0.37866
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116
|
|
(B1U)--V
|
|
Eigenvalues -- 14.79157
|
|
1 1 C 1S 1.76308
|
|
2 2S 9.01047
|
|
3 3S -1.97392
|
|
4 4S 7.65032
|
|
5 5PX 0.00000
|
|
6 5PY 0.00000
|
|
7 5PZ 0.16433
|
|
8 6PX 0.00000
|
|
9 6PY 0.00000
|
|
10 6PZ -2.46620
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000
|
|
13 7PZ -1.70036
|
|
14 8D 0 0.59893
|
|
15 8D+1 0.00000
|
|
16 8D-1 0.00000
|
|
17 8D+2 -0.43666
|
|
18 8D-2 0.00000
|
|
19 9D 0 1.89189
|
|
20 9D+1 0.00000
|
|
21 9D-1 0.00000
|
|
22 9D+2 -1.06446
|
|
23 9D-2 0.00000
|
|
24 10F 0 -0.89500
|
|
25 10F+1 0.00000
|
|
26 10F-1 0.00000
|
|
27 10F+2 -0.50663
|
|
28 10F-2 0.00000
|
|
29 10F+3 0.00000
|
|
30 10F-3 0.00000
|
|
31 2 C 1S -1.76308
|
|
32 2S -9.01047
|
|
33 3S 1.97392
|
|
34 4S -7.65032
|
|
35 5PX 0.00000
|
|
36 5PY 0.00000
|
|
37 5PZ 0.16433
|
|
38 6PX 0.00000
|
|
39 6PY 0.00000
|
|
40 6PZ -2.46620
|
|
41 7PX 0.00000
|
|
42 7PY 0.00000
|
|
43 7PZ -1.70036
|
|
44 8D 0 -0.59893
|
|
45 8D+1 0.00000
|
|
46 8D-1 0.00000
|
|
47 8D+2 0.43666
|
|
48 8D-2 0.00000
|
|
49 9D 0 -1.89189
|
|
50 9D+1 0.00000
|
|
51 9D-1 0.00000
|
|
52 9D+2 1.06446
|
|
53 9D-2 0.00000
|
|
54 10F 0 -0.89500
|
|
55 10F+1 0.00000
|
|
56 10F-1 0.00000
|
|
57 10F+2 -0.50663
|
|
58 10F-2 0.00000
|
|
59 10F+3 0.00000
|
|
60 10F-3 0.00000
|
|
61 3 H 1S -0.10340
|
|
62 2S -3.13693
|
|
63 3S -0.28954
|
|
64 4PX 0.00000
|
|
65 4PY 0.32976
|
|
66 4PZ 0.24586
|
|
67 5PX 0.00000
|
|
68 5PY 1.35615
|
|
69 5PZ 0.67250
|
|
70 6D 0 0.02625
|
|
71 6D+1 0.00000
|
|
72 6D-1 -0.34030
|
|
73 6D+2 0.25736
|
|
74 6D-2 0.00000
|
|
75 4 H 1S -0.10340
|
|
76 2S -3.13693
|
|
77 3S -0.28954
|
|
78 4PX 0.00000
|
|
79 4PY -0.32976
|
|
80 4PZ 0.24586
|
|
81 5PX 0.00000
|
|
82 5PY -1.35615
|
|
83 5PZ 0.67250
|
|
84 6D 0 0.02625
|
|
85 6D+1 0.00000
|
|
86 6D-1 0.34030
|
|
87 6D+2 0.25736
|
|
88 6D-2 0.00000
|
|
89 5 H 1S 0.10340
|
|
90 2S 3.13693
|
|
91 3S 0.28954
|
|
92 4PX 0.00000
|
|
93 4PY -0.32976
|
|
94 4PZ 0.24586
|
|
95 5PX 0.00000
|
|
96 5PY -1.35615
|
|
97 5PZ 0.67250
|
|
98 6D 0 -0.02625
|
|
99 6D+1 0.00000
|
|
100 6D-1 -0.34030
|
|
101 6D+2 -0.25736
|
|
102 6D-2 0.00000
|
|
103 6 H 1S 0.10340
|
|
104 2S 3.13693
|
|
105 3S 0.28954
|
|
106 4PX 0.00000
|
|
107 4PY 0.32976
|
|
108 4PZ 0.24586
|
|
109 5PX 0.00000
|
|
110 5PY 1.35615
|
|
111 5PZ 0.67250
|
|
112 6D 0 -0.02625
|
|
113 6D+1 0.00000
|
|
114 6D-1 0.34030
|
|
115 6D+2 -0.25736
|
|
116 6D-2 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99120
|
|
2 2S -0.08797 0.19737
|
|
3 3S 0.02365 0.04088 0.01031
|
|
4 4S -0.03451 0.09541 0.02017 0.05135
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04149
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00236 -0.00395 -0.00055 0.01227 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.05650
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00400 0.00375 0.00095 0.01730 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04454
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00129 0.00109 0.00028 0.00485 0.00000
|
|
14 8D 0 -0.00135 0.00464 0.00098 0.00123 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00292
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00137 -0.00469 -0.00101 -0.00274 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00070 0.00400 0.00086 0.00126 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00559
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00394 -0.00803 -0.00166 -0.00472 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00086 -0.00369 -0.00079 -0.00151 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00145
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00061 -0.00261 -0.00057 -0.00127 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00860 -0.02095 -0.00405 0.00075 0.00000
|
|
32 2S -0.02095 0.04502 0.00908 -0.00690 0.00000
|
|
33 3S -0.00405 0.00908 0.00185 -0.00161 0.00000
|
|
34 4S 0.00075 -0.00690 -0.00161 -0.01745 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.04149
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.02118 0.05309 0.01093 0.02076 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.05650
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.02374 0.05356 0.01090 0.02116 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04454
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00525 0.01031 0.00203 0.00279 0.00000
|
|
44 8D 0 -0.00239 0.00499 0.00101 0.00146 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00292
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 5PX 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
82 5PY 0.00004 0.00000 -0.00014 0.00008 -0.00004
|
|
83 5PZ -0.00010 0.00000 -0.00008 -0.00010 0.00001
|
|
84 6D 0 0.00001 0.00000 0.00004 0.00001 0.00000
|
|
85 6D+1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
86 6D-1 -0.00003 0.00000 0.00000 -0.00004 0.00001
|
|
87 6D+2 -0.00001 0.00000 0.00002 -0.00002 0.00001
|
|
88 6D-2 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
89 5 H 1S 0.00004 0.00000 -0.00054 -0.00010 0.00012
|
|
90 2S 0.00004 0.00000 -0.00125 -0.00030 0.00014
|
|
91 3S 0.00017 0.00000 -0.00052 0.00005 0.00002
|
|
92 4PX 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
93 4PY 0.00000 0.00000 0.00006 0.00001 0.00000
|
|
94 4PZ -0.00002 0.00000 -0.00001 -0.00003 0.00001
|
|
95 5PX 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
96 5PY 0.00001 0.00000 0.00017 0.00005 0.00001
|
|
97 5PZ -0.00003 0.00000 -0.00005 -0.00007 0.00002
|
|
98 6D 0 -0.00001 0.00000 0.00001 -0.00002 0.00000
|
|
99 6D+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00001 0.00000 0.00003 0.00002 0.00000
|
|
101 6D+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
102 6D-2 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00010 0.00000 0.00030 0.00056 -0.00019
|
|
104 2S 0.00023 0.00000 0.00011 0.00083 -0.00034
|
|
105 3S -0.00011 0.00000 -0.00023 0.00010 -0.00014
|
|
106 4PX 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
107 4PY 0.00001 0.00000 0.00000 0.00004 -0.00002
|
|
108 4PZ 0.00002 0.00000 0.00006 0.00005 -0.00001
|
|
109 5PX 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
110 5PY 0.00006 0.00000 -0.00008 0.00006 -0.00003
|
|
111 5PZ 0.00005 0.00000 0.00006 0.00006 -0.00001
|
|
112 6D 0 0.00001 0.00000 0.00003 0.00001 0.00000
|
|
113 6D+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00002 0.00000 0.00001 0.00002 -0.00001
|
|
115 6D+2 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
116 6D-2 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6D+1 0.00000
|
|
72 6D-1 0.00000 0.00001
|
|
73 6D+2 0.00000 -0.00001 0.00001
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 -0.00030 -0.00003 0.00000 0.03729
|
|
76 2S 0.00000 -0.00046 -0.00005 0.00000 0.05270
|
|
77 3S 0.00000 -0.00019 0.00001 0.00000 0.01907
|
|
78 4PX -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
79 4PY 0.00000 -0.00001 -0.00001 0.00000 0.00276
|
|
80 4PZ 0.00000 0.00003 -0.00001 0.00000 -0.00176
|
|
81 5PX -0.00002 0.00000 0.00000 -0.00002 0.00000
|
|
82 5PY 0.00000 0.00000 -0.00002 0.00000 0.00203
|
|
83 5PZ 0.00000 0.00004 -0.00002 0.00000 -0.00115
|
|
84 6D 0 0.00000 -0.00001 0.00001 0.00000 -0.00008
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00001 0.00000 0.00000 -0.00061
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00045
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 5 H 1S 0.00000 0.00007 0.00002 0.00000 0.00453
|
|
90 2S 0.00000 0.00018 -0.00003 0.00000 0.00666
|
|
91 3S 0.00000 0.00003 -0.00001 0.00000 0.00662
|
|
92 4PX -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
93 4PY 0.00000 -0.00001 0.00000 0.00000 -0.00025
|
|
94 4PZ 0.00000 0.00001 0.00000 0.00000 -0.00010
|
|
95 5PX -0.00002 0.00000 0.00000 -0.00002 0.00000
|
|
96 5PY 0.00000 -0.00003 0.00002 0.00000 0.00030
|
|
97 5PZ 0.00000 0.00002 0.00000 0.00000 -0.00056
|
|
98 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00019
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00012
|
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00000 -0.00012 -0.00005 0.00000 -0.00352
|
|
104 2S 0.00000 -0.00015 -0.00012 0.00000 -0.00370
|
|
105 3S 0.00000 0.00003 -0.00010 0.00000 -0.00366
|
|
106 4PX -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
107 4PY 0.00000 -0.00001 -0.00001 0.00000 -0.00013
|
|
108 4PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004
|
|
109 5PX -0.00002 0.00000 0.00000 -0.00002 0.00000
|
|
110 5PY 0.00000 -0.00001 -0.00001 0.00000 0.00054
|
|
111 5PZ 0.00000 -0.00002 0.00001 0.00000 0.00010
|
|
112 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00012
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00007
|
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 2S 0.07620
|
|
77 3S 0.02828 0.01144
|
|
78 4PX 0.00000 0.00000 0.00003
|
|
79 4PY 0.00390 0.00137 0.00000 0.00022
|
|
80 4PZ -0.00248 -0.00088 0.00000 -0.00012 0.00010
|
|
81 5PX 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
82 5PY 0.00320 0.00114 0.00000 0.00018 -0.00008
|
|
83 5PZ -0.00185 -0.00074 0.00000 -0.00007 0.00008
|
|
84 6D 0 -0.00013 -0.00006 0.00000 -0.00001 0.00000
|
|
85 6D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
86 6D-1 -0.00093 -0.00034 0.00000 -0.00004 0.00003
|
|
87 6D+2 -0.00068 -0.00025 0.00000 -0.00004 0.00002
|
|
88 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
89 5 H 1S 0.00666 0.00662 0.00000 0.00025 0.00010
|
|
90 2S 0.01059 0.01018 0.00000 0.00044 0.00023
|
|
91 3S 0.01018 0.00632 0.00000 0.00046 -0.00011
|
|
92 4PX 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
93 4PY -0.00044 -0.00046 0.00000 -0.00002 -0.00001
|
|
94 4PZ -0.00023 0.00011 0.00000 -0.00001 0.00002
|
|
95 5PX 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
96 5PY 0.00011 -0.00023 0.00000 0.00000 -0.00006
|
|
97 5PZ -0.00083 -0.00010 0.00000 -0.00004 0.00005
|
|
98 6D 0 -0.00034 -0.00014 0.00000 -0.00002 0.00001
|
|
99 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
100 6D-1 0.00015 -0.00003 0.00000 0.00001 -0.00002
|
|
101 6D+2 -0.00012 -0.00010 0.00000 -0.00001 0.00000
|
|
102 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
103 6 H 1S -0.00370 -0.00366 0.00000 -0.00013 0.00004
|
|
104 2S -0.00232 -0.00424 0.00000 -0.00002 0.00004
|
|
105 3S -0.00424 -0.00333 0.00000 -0.00010 0.00017
|
|
106 4PX 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
107 4PY -0.00002 -0.00010 0.00000 0.00000 0.00000
|
|
108 4PZ -0.00004 -0.00017 0.00000 0.00000 -0.00002
|
|
109 5PX 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
110 5PY 0.00125 0.00052 0.00000 0.00006 -0.00001
|
|
111 5PZ 0.00030 -0.00005 0.00000 0.00001 -0.00003
|
|
112 6D 0 0.00014 0.00002 0.00000 0.00000 -0.00001
|
|
113 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
114 6D-1 0.00018 0.00003 0.00000 0.00001 -0.00001
|
|
115 6D+2 -0.00003 -0.00001 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 5PX 0.00018
|
|
82 5PY 0.00000 0.00025
|
|
83 5PZ 0.00000 -0.00007 0.00012
|
|
84 6D 0 0.00000 -0.00002 -0.00001 0.00001
|
|
85 6D+1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 -0.00005 0.00003 0.00000 0.00000
|
|
87 6D+2 0.00000 -0.00004 0.00001 0.00000 0.00000
|
|
88 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
89 5 H 1S 0.00000 -0.00030 0.00056 -0.00019 0.00000
|
|
90 2S 0.00000 -0.00011 0.00083 -0.00034 0.00000
|
|
91 3S 0.00000 0.00023 0.00010 -0.00014 0.00000
|
|
92 4PX 0.00007 0.00000 0.00000 0.00000 -0.00001
|
|
93 4PY 0.00000 0.00000 -0.00004 0.00002 0.00000
|
|
94 4PZ 0.00000 -0.00006 0.00005 -0.00001 0.00000
|
|
95 5PX 0.00018 0.00000 0.00000 0.00000 -0.00002
|
|
96 5PY 0.00000 -0.00008 -0.00006 0.00003 0.00000
|
|
97 5PZ 0.00000 -0.00006 0.00006 -0.00001 0.00000
|
|
98 6D 0 0.00000 -0.00003 0.00001 0.00000 0.00000
|
|
99 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00000 0.00001 -0.00002 0.00001 0.00000
|
|
101 6D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
102 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00000 0.00054 -0.00010 0.00012 0.00000
|
|
104 2S 0.00000 0.00125 -0.00030 0.00014 0.00000
|
|
105 3S 0.00000 0.00052 0.00005 0.00002 0.00000
|
|
106 4PX 0.00007 0.00000 0.00000 0.00000 -0.00001
|
|
107 4PY 0.00000 0.00006 -0.00001 0.00000 0.00000
|
|
108 4PZ 0.00000 0.00001 -0.00003 0.00001 0.00000
|
|
109 5PX 0.00018 0.00000 0.00000 0.00000 -0.00002
|
|
110 5PY 0.00000 0.00017 -0.00005 -0.00001 0.00000
|
|
111 5PZ 0.00000 0.00005 -0.00007 0.00002 0.00000
|
|
112 6D 0 0.00000 -0.00001 -0.00002 0.00000 0.00000
|
|
113 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00003 -0.00002 0.00000 0.00000
|
|
115 6D+2 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 6D-1 0.00001
|
|
87 6D+2 0.00001 0.00001
|
|
88 6D-2 0.00000 0.00000 0.00000
|
|
89 5 H 1S 0.00012 -0.00005 0.00000 0.03729
|
|
90 2S 0.00015 -0.00012 0.00000 0.05270 0.07620
|
|
91 3S -0.00003 -0.00010 0.00000 0.01907 0.02828
|
|
92 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
93 4PY -0.00001 0.00001 0.00000 -0.00276 -0.00390
|
|
94 4PZ 0.00002 0.00000 0.00000 0.00176 0.00248
|
|
95 5PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
96 5PY -0.00001 0.00001 0.00000 -0.00203 -0.00320
|
|
97 5PZ 0.00002 0.00001 0.00000 0.00115 0.00185
|
|
98 6D 0 0.00001 0.00000 0.00000 -0.00008 -0.00013
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 -0.00001 0.00000 0.00000 -0.00061 -0.00093
|
|
101 6D+2 0.00000 0.00000 0.00000 -0.00045 -0.00068
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S -0.00007 0.00002 0.00000 -0.00553 -0.01197
|
|
104 2S -0.00018 -0.00003 0.00000 -0.01197 -0.02154
|
|
105 3S -0.00003 -0.00001 0.00000 -0.00797 -0.01233
|
|
106 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
107 4PY -0.00001 0.00000 0.00000 0.00013 -0.00007
|
|
108 4PZ -0.00001 0.00000 0.00000 -0.00073 -0.00131
|
|
109 5PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
110 5PY -0.00003 -0.00002 0.00000 0.00024 0.00045
|
|
111 5PZ -0.00002 0.00000 0.00000 -0.00170 -0.00250
|
|
112 6D 0 0.00000 0.00000 0.00000 -0.00027 -0.00043
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 -0.00001 0.00000 0.00000 -0.00030 -0.00046
|
|
115 6D+2 0.00000 0.00000 0.00000 -0.00003 -0.00005
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 3S 0.01144
|
|
92 4PX 0.00000 0.00003
|
|
93 4PY -0.00137 0.00000 0.00022
|
|
94 4PZ 0.00088 0.00000 -0.00012 0.00010
|
|
95 5PX 0.00000 0.00007 0.00000 0.00000 0.00018
|
|
96 5PY -0.00114 0.00000 0.00018 -0.00008 0.00000
|
|
97 5PZ 0.00074 0.00000 -0.00007 0.00008 0.00000
|
|
98 6D 0 -0.00006 0.00000 0.00001 0.00000 0.00000
|
|
99 6D+1 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
100 6D-1 -0.00034 0.00000 0.00004 -0.00003 0.00000
|
|
101 6D+2 -0.00025 0.00000 0.00004 -0.00002 0.00000
|
|
102 6D-2 0.00000 -0.00001 0.00000 0.00000 -0.00002
|
|
103 6 H 1S -0.00797 0.00000 -0.00013 -0.00073 0.00000
|
|
104 2S -0.01233 0.00000 0.00007 -0.00131 0.00000
|
|
105 3S -0.00629 0.00000 0.00028 -0.00063 0.00000
|
|
106 4PX 0.00000 0.00003 0.00000 0.00000 0.00007
|
|
107 4PY -0.00028 0.00000 -0.00005 -0.00003 0.00000
|
|
108 4PZ -0.00063 0.00000 0.00003 -0.00005 0.00000
|
|
109 5PX 0.00000 0.00007 0.00000 0.00000 0.00018
|
|
110 5PY 0.00015 0.00000 -0.00006 -0.00004 0.00000
|
|
111 5PZ -0.00091 0.00000 0.00011 -0.00010 0.00000
|
|
112 6D 0 -0.00014 0.00000 0.00002 -0.00001 0.00000
|
|
113 6D+1 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
114 6D-1 -0.00019 0.00000 0.00001 -0.00003 0.00000
|
|
115 6D+2 0.00001 0.00000 0.00001 0.00001 0.00000
|
|
116 6D-2 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
96 97 98 99 100
|
|
96 5PY 0.00025
|
|
97 5PZ -0.00007 0.00012
|
|
98 6D 0 0.00002 0.00001 0.00001
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00005 -0.00003 0.00000 0.00000 0.00001
|
|
101 6D+2 0.00004 -0.00001 0.00000 0.00000 0.00001
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S -0.00024 -0.00170 -0.00027 0.00000 0.00030
|
|
104 2S -0.00045 -0.00250 -0.00043 0.00000 0.00046
|
|
105 3S -0.00015 -0.00091 -0.00014 0.00000 0.00019
|
|
106 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
107 4PY -0.00006 -0.00011 -0.00002 0.00000 0.00001
|
|
108 4PZ 0.00004 -0.00010 -0.00001 0.00000 0.00003
|
|
109 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
110 5PY -0.00014 -0.00008 -0.00004 0.00000 0.00000
|
|
111 5PZ 0.00008 -0.00010 -0.00001 0.00000 0.00004
|
|
112 6D 0 0.00004 -0.00001 0.00000 0.00000 0.00001
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 -0.00004 -0.00001 0.00000 0.00001
|
|
115 6D+2 0.00002 0.00002 0.00001 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 6D+2 0.00001
|
|
102 6D-2 0.00000 0.00000
|
|
103 6 H 1S -0.00003 0.00000 0.03729
|
|
104 2S -0.00005 0.00000 0.05270 0.07620
|
|
105 3S 0.00001 0.00000 0.01907 0.02828 0.01144
|
|
106 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
107 4PY -0.00001 0.00000 0.00276 0.00390 0.00137
|
|
108 4PZ 0.00001 0.00000 0.00176 0.00248 0.00088
|
|
109 5PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
110 5PY -0.00002 0.00000 0.00203 0.00320 0.00114
|
|
111 5PZ 0.00002 0.00000 0.00115 0.00185 0.00074
|
|
112 6D 0 0.00001 0.00000 -0.00008 -0.00013 -0.00006
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00061 0.00093 0.00034
|
|
115 6D+2 0.00000 0.00000 -0.00045 -0.00068 -0.00025
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 4PX 0.00003
|
|
107 4PY 0.00000 0.00022
|
|
108 4PZ 0.00000 0.00012 0.00010
|
|
109 5PX 0.00007 0.00000 0.00000 0.00018
|
|
110 5PY 0.00000 0.00018 0.00008 0.00000 0.00025
|
|
111 5PZ 0.00000 0.00007 0.00008 0.00000 0.00007
|
|
112 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00002
|
|
113 6D+1 0.00001 0.00000 0.00000 0.00002 0.00000
|
|
114 6D-1 0.00000 0.00004 0.00003 0.00000 0.00005
|
|
115 6D+2 0.00000 -0.00004 -0.00002 0.00000 -0.00004
|
|
116 6D-2 0.00001 0.00000 0.00000 0.00002 0.00000
|
|
111 112 113 114 115
|
|
111 5PZ 0.00012
|
|
112 6D 0 0.00001 0.00001
|
|
113 6D+1 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00003 0.00000 0.00000 0.00001
|
|
115 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116
|
|
116 6D-2 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99120
|
|
2 2S -0.08797 0.19737
|
|
3 3S 0.02365 0.04088 0.01031
|
|
4 4S -0.03451 0.09541 0.02017 0.05135
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04149
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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114 6D-1 0.00000 -0.00004 -0.00001 0.00000 0.00001
|
|
115 6D+2 0.00002 0.00002 0.00001 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 6D+2 0.00001
|
|
102 6D-2 0.00000 0.00000
|
|
103 6 H 1S -0.00003 0.00000 0.03729
|
|
104 2S -0.00005 0.00000 0.05270 0.07620
|
|
105 3S 0.00001 0.00000 0.01907 0.02828 0.01144
|
|
106 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
107 4PY -0.00001 0.00000 0.00276 0.00390 0.00137
|
|
108 4PZ 0.00001 0.00000 0.00176 0.00248 0.00088
|
|
109 5PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
110 5PY -0.00002 0.00000 0.00203 0.00320 0.00114
|
|
111 5PZ 0.00002 0.00000 0.00115 0.00185 0.00074
|
|
112 6D 0 0.00001 0.00000 -0.00008 -0.00013 -0.00006
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00061 0.00093 0.00034
|
|
115 6D+2 0.00000 0.00000 -0.00045 -0.00068 -0.00025
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 4PX 0.00003
|
|
107 4PY 0.00000 0.00022
|
|
108 4PZ 0.00000 0.00012 0.00010
|
|
109 5PX 0.00007 0.00000 0.00000 0.00018
|
|
110 5PY 0.00000 0.00018 0.00008 0.00000 0.00025
|
|
111 5PZ 0.00000 0.00007 0.00008 0.00000 0.00007
|
|
112 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00002
|
|
113 6D+1 0.00001 0.00000 0.00000 0.00002 0.00000
|
|
114 6D-1 0.00000 0.00004 0.00003 0.00000 0.00005
|
|
115 6D+2 0.00000 -0.00004 -0.00002 0.00000 -0.00004
|
|
116 6D-2 0.00001 0.00000 0.00000 0.00002 0.00000
|
|
111 112 113 114 115
|
|
111 5PZ 0.00012
|
|
112 6D 0 0.00001 0.00001
|
|
113 6D+1 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00003 0.00000 0.00000 0.00001
|
|
115 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116
|
|
116 6D-2 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.98241
|
|
2 2S -0.01818 0.39474
|
|
3 3S 0.02445 0.06255 0.02062
|
|
4 4S -0.01018 0.15930 0.02161 0.10271
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.08298
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06911
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01977
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.00160 -0.00003 0.00010 0.00000
|
|
32 2S -0.00160 0.03066 0.00324 -0.00640 0.00000
|
|
33 3S -0.00003 0.00324 0.00021 -0.00085 0.00000
|
|
34 4S 0.00010 -0.00640 -0.00085 -0.02329 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00133
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00022 0.01687 0.00168 0.00423 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01080
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00455 0.05039 0.00765 0.01457 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00987
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00120 0.01240 0.00165 0.00338 0.00000
|
|
44 8D 0 -0.00010 0.00145 0.00029 0.00012 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00037
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00091 0.00275 0.00057 0.00026 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00272
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00022 0.00041 0.00017 0.00001 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00059
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S -0.00031 0.01873 0.00172 0.01262 0.00000
|
|
62 2S -0.00230 0.03888 0.00508 0.03123 0.00000
|
|
63 3S -0.00046 0.00650 0.00081 0.00838 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
65 4PY -0.00006 0.00115 0.00020 0.00035 0.00000
|
|
66 4PZ -0.00002 0.00045 0.00008 0.00011 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00095
|
|
68 5PY 0.00015 -0.00041 -0.00005 0.00037 0.00000
|
|
69 5PZ 0.00012 -0.00053 -0.00009 -0.00015 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
72 6D-1 -0.00004 0.00003 0.00001 0.00001 0.00000
|
|
73 6D+2 -0.00002 0.00003 0.00001 0.00001 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
75 4 H 1S -0.00031 0.01873 0.00172 0.01262 0.00000
|
|
76 2S -0.00230 0.03888 0.00508 0.03123 0.00000
|
|
77 3S -0.00046 0.00650 0.00081 0.00838 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
79 4PY -0.00006 0.00115 0.00020 0.00035 0.00000
|
|
80 4PZ -0.00002 0.00045 0.00008 0.00011 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00095
|
|
82 5PY 0.00015 -0.00041 -0.00005 0.00037 0.00000
|
|
83 5PZ 0.00012 -0.00053 -0.00009 -0.00015 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
86 6D-1 -0.00004 0.00003 0.00001 0.00001 0.00000
|
|
87 6D+2 -0.00002 0.00003 0.00001 0.00001 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
89 5 H 1S 0.00000 -0.00016 0.00000 -0.00115 0.00000
|
|
90 2S 0.00003 -0.00273 -0.00015 -0.00512 0.00000
|
|
91 3S 0.00012 -0.00300 -0.00031 -0.00258 0.00000
|
|
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 4PY 0.00000 -0.00002 0.00000 -0.00004 0.00000
|
|
94 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
96 5PY 0.00001 -0.00041 -0.00003 -0.00028 0.00000
|
|
97 5PZ 0.00000 -0.00017 -0.00001 -0.00012 0.00000
|
|
98 6D 0 0.00000 0.00002 0.00000 0.00001 0.00000
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00000 -0.00002 0.00000 -0.00001 0.00000
|
|
101 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00000 -0.00016 0.00000 -0.00115 0.00000
|
|
104 2S 0.00003 -0.00273 -0.00015 -0.00512 0.00000
|
|
105 3S 0.00012 -0.00300 -0.00031 -0.00258 0.00000
|
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 4PY 0.00000 -0.00002 0.00000 -0.00004 0.00000
|
|
108 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
110 5PY 0.00001 -0.00041 -0.00003 -0.00028 0.00000
|
|
111 5PZ 0.00000 -0.00017 -0.00001 -0.00012 0.00000
|
|
112 6D 0 0.00000 0.00002 0.00000 0.00001 0.00000
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 -0.00002 0.00000 -0.00001 0.00000
|
|
115 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.11469
|
|
7 5PZ 0.00000 0.12746
|
|
8 6PX 0.00000 0.00000 0.15389
|
|
9 6PY 0.08623 0.00000 0.00000 0.17349
|
|
10 6PZ 0.00000 0.08817 0.00000 0.00000 0.16409
|
|
11 7PX 0.00000 0.00000 0.08181 0.00000 0.00000
|
|
12 7PY 0.01511 0.00000 0.00000 0.05694 0.00000
|
|
13 7PZ 0.00000 0.01087 0.00000 0.00000 0.03795
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.00022 0.00000 0.00000 -0.00455
|
|
32 2S 0.00000 0.01687 0.00000 0.00000 0.05039
|
|
33 3S 0.00000 0.00168 0.00000 0.00000 0.00765
|
|
34 4S 0.00000 0.00423 0.00000 0.00000 0.01457
|
|
35 5PX 0.00000 0.00000 0.01080 0.00000 0.00000
|
|
36 5PY 0.00011 0.00000 0.00000 0.00038 0.00000
|
|
37 5PZ 0.00000 0.01033 0.00000 0.00000 0.02769
|
|
38 6PX 0.00000 0.00000 0.04618 0.00000 0.00000
|
|
39 6PY 0.00038 0.00000 0.00000 -0.00006 0.00000
|
|
40 6PZ 0.00000 0.02769 0.00000 0.00000 0.05108
|
|
41 7PX 0.00000 0.00000 0.04590 0.00000 0.00000
|
|
42 7PY -0.00173 0.00000 0.00000 -0.00821 0.00000
|
|
43 7PZ 0.00000 0.00179 0.00000 0.00000 0.00281
|
|
44 8D 0 0.00000 0.00171 0.00000 0.00000 0.00141
|
|
45 8D+1 0.00000 0.00000 0.00130 0.00000 0.00000
|
|
46 8D-1 0.00033 0.00000 0.00000 0.00109 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00122 0.00000 0.00000 0.00043
|
|
50 9D+1 0.00000 0.00000 0.00780 0.00000 0.00000
|
|
51 9D-1 0.00254 0.00000 0.00000 0.00683 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00107 0.00000 0.00000 0.00009
|
|
55 10F+1 0.00000 0.00000 0.00094 0.00000 0.00000
|
|
56 10F-1 0.00046 0.00000 0.00000 0.00065 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00835 0.00327 0.00000 0.03107 0.01194
|
|
62 2S 0.01910 0.00778 0.00000 0.06106 0.02381
|
|
63 3S 0.00300 0.00106 0.00000 0.01273 0.00421
|
|
64 4PX 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
65 4PY 0.00071 0.00063 0.00000 0.00075 0.00106
|
|
66 4PZ 0.00057 0.00002 0.00000 0.00100 -0.00004
|
|
67 5PX 0.00000 0.00000 0.00327 0.00000 0.00000
|
|
68 5PY 0.00045 0.00137 0.00000 0.00028 0.00251
|
|
69 5PZ 0.00096 0.00003 0.00000 0.00192 0.00017
|
|
70 6D 0 0.00002 0.00014 0.00000 0.00005 0.00019
|
|
71 6D+1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
72 6D-1 0.00039 0.00004 0.00000 0.00018 -0.00006
|
|
73 6D+2 0.00008 0.00020 0.00000 -0.00003 0.00015
|
|
74 6D-2 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
75 4 H 1S 0.00835 0.00327 0.00000 0.03107 0.01194
|
|
76 2S 0.01910 0.00778 0.00000 0.06106 0.02381
|
|
77 3S 0.00300 0.00106 0.00000 0.01273 0.00421
|
|
78 4PX 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
79 4PY 0.00071 0.00063 0.00000 0.00075 0.00106
|
|
80 4PZ 0.00057 0.00002 0.00000 0.00100 -0.00004
|
|
81 5PX 0.00000 0.00000 0.00327 0.00000 0.00000
|
|
82 5PY 0.00045 0.00137 0.00000 0.00028 0.00251
|
|
83 5PZ 0.00096 0.00003 0.00000 0.00192 0.00017
|
|
84 6D 0 0.00002 0.00014 0.00000 0.00005 0.00019
|
|
85 6D+1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
86 6D-1 0.00039 0.00004 0.00000 0.00018 -0.00006
|
|
87 6D+2 0.00008 0.00020 0.00000 -0.00003 0.00015
|
|
88 6D-2 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
89 5 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00040
|
|
90 2S -0.00003 -0.00055 0.00000 -0.00052 -0.00450
|
|
91 3S -0.00026 -0.00076 0.00000 -0.00146 -0.00355
|
|
92 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
93 4PY 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
94 4PZ 0.00000 0.00000 0.00000 0.00001 0.00002
|
|
95 5PX 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
96 5PY 0.00001 -0.00010 0.00000 0.00002 -0.00060
|
|
97 5PZ 0.00003 0.00001 0.00000 0.00021 0.00010
|
|
98 6D 0 0.00000 0.00000 0.00000 0.00002 0.00003
|
|
99 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
100 6D-1 0.00000 0.00000 0.00000 0.00001 -0.00002
|
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
102 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
103 6 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00040
|
|
104 2S -0.00003 -0.00055 0.00000 -0.00052 -0.00450
|
|
105 3S -0.00026 -0.00076 0.00000 -0.00146 -0.00355
|
|
106 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
107 4PY 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
108 4PZ 0.00000 0.00000 0.00000 0.00001 0.00002
|
|
109 5PX 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
110 5PY 0.00001 -0.00010 0.00000 0.00002 -0.00060
|
|
111 5PZ 0.00003 0.00001 0.00000 0.00021 0.00010
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00002 0.00003
|
|
113 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00001 -0.00002
|
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
116 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.09561
|
|
12 7PY 0.00000 0.04377
|
|
13 7PZ 0.00000 0.00000 0.02017
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00083
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00041
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00034 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00042
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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110 5PY 0.00000 0.00000 0.00002 0.00000 0.00000
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111 5PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000
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112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 67 68 69 70
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66 4PZ 0.00019
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67 5PX 0.00000 0.00035
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68 5PY 0.00000 0.00000 0.00049
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69 5PZ 0.00010 0.00000 0.00000 0.00024
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70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
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71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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90 2S 0.00000 0.00000 0.00000 0.00003 0.00000
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91 3S -0.00001 0.00000 0.00000 -0.00002 0.00000
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92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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95 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
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99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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103 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000
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105 3S 0.00000 0.00000 0.00002 -0.00001 0.00000
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106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 72 73 74 75
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71 6D+1 0.00001
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72 6D-1 0.00000 0.00003
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73 6D+2 0.00000 0.00000 0.00002
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74 6D-2 0.00000 0.00000 0.00000 0.00001
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75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07458
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76 2S 0.00000 0.00000 0.00000 0.00000 0.07444
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77 3S 0.00000 0.00000 0.00000 0.00000 0.01425
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78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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82 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
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83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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90 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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91 3S 0.00000 0.00000 0.00000 0.00000 0.00020
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92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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103 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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104 2S 0.00000 0.00000 0.00000 0.00000 -0.00002
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105 3S 0.00000 0.00000 0.00000 0.00000 -0.00034
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106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 77 78 79 80
|
|
76 2S 0.15240
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77 3S 0.04461 0.02287
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78 4PX 0.00000 0.00000 0.00005
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79 4PY 0.00000 0.00000 0.00000 0.00043
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80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00019
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81 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
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82 5PY 0.00000 0.00000 0.00000 0.00022 0.00000
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83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00010
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84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 5 H 1S 0.00000 0.00020 0.00000 0.00000 0.00000
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90 2S 0.00008 0.00113 0.00000 0.00000 0.00000
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91 3S 0.00113 0.00220 0.00000 0.00001 0.00000
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92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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93 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
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94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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96 5PY 0.00000 0.00002 0.00000 0.00000 0.00000
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97 5PZ -0.00001 -0.00001 0.00000 0.00000 0.00000
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98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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103 6 H 1S -0.00002 -0.00034 0.00000 0.00000 0.00000
|
|
104 2S -0.00013 -0.00121 0.00000 0.00000 0.00000
|
|
105 3S -0.00121 -0.00216 0.00000 0.00000 -0.00001
|
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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108 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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111 5PZ 0.00003 -0.00002 0.00000 0.00000 0.00000
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 5PX 0.00035
|
|
82 5PY 0.00000 0.00049
|
|
83 5PZ 0.00000 0.00000 0.00024
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00001
|
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85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
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86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 2S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
91 3S 0.00000 0.00002 -0.00001 0.00000 0.00000
|
|
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 2S 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
105 3S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 6D-1 0.00003
|
|
87 6D+2 0.00000 0.00002
|
|
88 6D-2 0.00000 0.00000 0.00001
|
|
89 5 H 1S 0.00000 0.00000 0.00000 0.07458
|
|
90 2S 0.00000 0.00000 0.00000 0.07444 0.15240
|
|
91 3S 0.00000 0.00000 0.00000 0.01425 0.04461
|
|
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00074
|
|
104 2S 0.00000 0.00000 0.00000 -0.00074 -0.00598
|
|
105 3S 0.00000 0.00000 0.00000 -0.00188 -0.00755
|
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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110 5PY 0.00000 0.00000 0.00000 0.00003 0.00020
|
|
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 3S 0.02287
|
|
92 4PX 0.00000 0.00005
|
|
93 4PY 0.00000 0.00000 0.00043
|
|
94 4PZ 0.00000 0.00000 0.00000 0.00019
|
|
95 5PX 0.00000 0.00008 0.00000 0.00000 0.00035
|
|
96 5PY 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
97 5PZ 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S -0.00188 0.00000 0.00000 0.00000 0.00000
|
|
104 2S -0.00755 0.00000 -0.00001 0.00000 0.00000
|
|
105 3S -0.00675 0.00000 -0.00003 0.00000 0.00000
|
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 4PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
110 5PY 0.00008 0.00000 0.00001 0.00000 0.00000
|
|
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 5PY 0.00049
|
|
97 5PZ 0.00000 0.00024
|
|
98 6D 0 0.00000 0.00000 0.00001
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00001
|
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
104 2S 0.00020 0.00000 0.00003 0.00000 0.00000
|
|
105 3S 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 5PY 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
111 5PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 6D+2 0.00002
|
|
102 6D-2 0.00000 0.00001
|
|
103 6 H 1S 0.00000 0.00000 0.07458
|
|
104 2S 0.00000 0.00000 0.07444 0.15240
|
|
105 3S 0.00000 0.00000 0.01425 0.04461 0.02287
|
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 4PX 0.00005
|
|
107 4PY 0.00000 0.00043
|
|
108 4PZ 0.00000 0.00000 0.00019
|
|
109 5PX 0.00008 0.00000 0.00000 0.00035
|
|
110 5PY 0.00000 0.00022 0.00000 0.00000 0.00049
|
|
111 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 5PZ 0.00024
|
|
112 6D 0 0.00000 0.00001
|
|
113 6D+1 0.00000 0.00000 0.00001
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00003
|
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116
|
|
116 6D-2 0.00001
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96417 0.98209 0.98209 0.00000
|
|
2 2S 0.82529 0.41264 0.41264 0.00000
|
|
3 3S 0.15831 0.07915 0.07915 0.00000
|
|
4 4S 0.35279 0.17640 0.17640 0.00000
|
|
5 5PX 0.20007 0.10003 0.10003 0.00000
|
|
6 5PY 0.28485 0.14242 0.14242 0.00000
|
|
7 5PZ 0.31920 0.15960 0.15960 0.00000
|
|
8 6PX 0.42661 0.21330 0.21330 0.00000
|
|
9 6PY 0.53173 0.26586 0.26586 0.00000
|
|
10 6PZ 0.51175 0.25588 0.25588 0.00000
|
|
11 7PX 0.33103 0.16551 0.16551 0.00000
|
|
12 7PY 0.19326 0.09663 0.09663 0.00000
|
|
13 7PZ 0.09110 0.04555 0.04555 0.00000
|
|
14 8D 0 0.00599 0.00299 0.00299 0.00000
|
|
15 8D+1 0.00316 0.00158 0.00158 0.00000
|
|
16 8D-1 0.00768 0.00384 0.00384 0.00000
|
|
17 8D+2 0.00271 0.00135 0.00135 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00313 0.00156 0.00156 0.00000
|
|
20 9D+1 0.01696 0.00848 0.00848 0.00000
|
|
21 9D-1 0.03592 0.01796 0.01796 0.00000
|
|
22 9D+2 0.00768 0.00384 0.00384 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00178 0.00089 0.00089 0.00000
|
|
25 10F+1 0.00194 0.00097 0.00097 0.00000
|
|
26 10F-1 0.00151 0.00075 0.00075 0.00000
|
|
27 10F+2 0.00096 0.00048 0.00048 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00003 0.00002 0.00002 0.00000
|
|
30 10F-3 0.00048 0.00024 0.00024 0.00000
|
|
31 2 C 1S 1.96417 0.98209 0.98209 0.00000
|
|
32 2S 0.82529 0.41264 0.41264 0.00000
|
|
33 3S 0.15831 0.07915 0.07915 0.00000
|
|
34 4S 0.35279 0.17640 0.17640 0.00000
|
|
35 5PX 0.20007 0.10003 0.10003 0.00000
|
|
36 5PY 0.28485 0.14242 0.14242 0.00000
|
|
37 5PZ 0.31920 0.15960 0.15960 0.00000
|
|
38 6PX 0.42661 0.21330 0.21330 0.00000
|
|
39 6PY 0.53173 0.26586 0.26586 0.00000
|
|
40 6PZ 0.51175 0.25588 0.25588 0.00000
|
|
41 7PX 0.33103 0.16551 0.16551 0.00000
|
|
42 7PY 0.19326 0.09663 0.09663 0.00000
|
|
43 7PZ 0.09110 0.04555 0.04555 0.00000
|
|
44 8D 0 0.00599 0.00299 0.00299 0.00000
|
|
45 8D+1 0.00316 0.00158 0.00158 0.00000
|
|
46 8D-1 0.00768 0.00384 0.00384 0.00000
|
|
47 8D+2 0.00271 0.00135 0.00135 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00313 0.00156 0.00156 0.00000
|
|
50 9D+1 0.01696 0.00848 0.00848 0.00000
|
|
51 9D-1 0.03592 0.01796 0.01796 0.00000
|
|
52 9D+2 0.00768 0.00384 0.00384 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00178 0.00089 0.00089 0.00000
|
|
55 10F+1 0.00194 0.00097 0.00097 0.00000
|
|
56 10F-1 0.00151 0.00075 0.00075 0.00000
|
|
57 10F+2 0.00096 0.00048 0.00048 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00003 0.00002 0.00002 0.00000
|
|
60 10F-3 0.00048 0.00024 0.00024 0.00000
|
|
61 3 H 1S 0.26618 0.13309 0.13309 0.00000
|
|
62 2S 0.46807 0.23404 0.23404 0.00000
|
|
63 3S 0.09897 0.04949 0.04949 0.00000
|
|
64 4PX 0.00106 0.00053 0.00053 0.00000
|
|
65 4PY 0.00541 0.00270 0.00270 0.00000
|
|
66 4PZ 0.00257 0.00129 0.00129 0.00000
|
|
67 5PX 0.00843 0.00421 0.00421 0.00000
|
|
68 5PY 0.00384 0.00192 0.00192 0.00000
|
|
69 5PZ 0.00333 0.00166 0.00166 0.00000
|
|
70 6D 0 0.00055 0.00027 0.00027 0.00000
|
|
71 6D+1 0.00027 0.00013 0.00013 0.00000
|
|
72 6D-1 0.00051 0.00025 0.00025 0.00000
|
|
73 6D+2 0.00043 0.00021 0.00021 0.00000
|
|
74 6D-2 0.00035 0.00017 0.00017 0.00000
|
|
75 4 H 1S 0.26618 0.13309 0.13309 0.00000
|
|
76 2S 0.46807 0.23404 0.23404 0.00000
|
|
77 3S 0.09897 0.04949 0.04949 0.00000
|
|
78 4PX 0.00106 0.00053 0.00053 0.00000
|
|
79 4PY 0.00541 0.00270 0.00270 0.00000
|
|
80 4PZ 0.00257 0.00129 0.00129 0.00000
|
|
81 5PX 0.00843 0.00421 0.00421 0.00000
|
|
82 5PY 0.00384 0.00192 0.00192 0.00000
|
|
83 5PZ 0.00333 0.00166 0.00166 0.00000
|
|
84 6D 0 0.00055 0.00027 0.00027 0.00000
|
|
85 6D+1 0.00027 0.00013 0.00013 0.00000
|
|
86 6D-1 0.00051 0.00025 0.00025 0.00000
|
|
87 6D+2 0.00043 0.00021 0.00021 0.00000
|
|
88 6D-2 0.00035 0.00017 0.00017 0.00000
|
|
89 5 H 1S 0.26618 0.13309 0.13309 0.00000
|
|
90 2S 0.46807 0.23404 0.23404 0.00000
|
|
91 3S 0.09897 0.04949 0.04949 0.00000
|
|
92 4PX 0.00106 0.00053 0.00053 0.00000
|
|
93 4PY 0.00541 0.00270 0.00270 0.00000
|
|
94 4PZ 0.00257 0.00129 0.00129 0.00000
|
|
95 5PX 0.00843 0.00421 0.00421 0.00000
|
|
96 5PY 0.00384 0.00192 0.00192 0.00000
|
|
97 5PZ 0.00333 0.00166 0.00166 0.00000
|
|
98 6D 0 0.00055 0.00027 0.00027 0.00000
|
|
99 6D+1 0.00027 0.00013 0.00013 0.00000
|
|
100 6D-1 0.00051 0.00025 0.00025 0.00000
|
|
101 6D+2 0.00043 0.00021 0.00021 0.00000
|
|
102 6D-2 0.00035 0.00017 0.00017 0.00000
|
|
103 6 H 1S 0.26618 0.13309 0.13309 0.00000
|
|
104 2S 0.46807 0.23404 0.23404 0.00000
|
|
105 3S 0.09897 0.04949 0.04949 0.00000
|
|
106 4PX 0.00106 0.00053 0.00053 0.00000
|
|
107 4PY 0.00541 0.00270 0.00270 0.00000
|
|
108 4PZ 0.00257 0.00129 0.00129 0.00000
|
|
109 5PX 0.00843 0.00421 0.00421 0.00000
|
|
110 5PY 0.00384 0.00192 0.00192 0.00000
|
|
111 5PZ 0.00333 0.00166 0.00166 0.00000
|
|
112 6D 0 0.00055 0.00027 0.00027 0.00000
|
|
113 6D+1 0.00027 0.00013 0.00013 0.00000
|
|
114 6D-1 0.00051 0.00025 0.00025 0.00000
|
|
115 6D+2 0.00043 0.00021 0.00021 0.00000
|
|
116 6D-2 0.00035 0.00017 0.00017 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.900130 0.632674 0.419373 0.419373 -0.045739 -0.045739
|
|
2 C 0.632674 4.900130 -0.045739 -0.045739 0.419373 0.419373
|
|
3 H 0.419373 -0.045739 0.519077 -0.032308 -0.005384 0.004944
|
|
4 H 0.419373 -0.045739 -0.032308 0.519077 0.004944 -0.005384
|
|
5 H -0.045739 0.419373 -0.005384 0.004944 0.519077 -0.032308
|
|
6 H -0.045739 0.419373 0.004944 -0.005384 -0.032308 0.519077
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.280074 0.000000
|
|
2 C -0.280074 0.000000
|
|
3 H 0.140037 0.000000
|
|
4 H 0.140037 0.000000
|
|
5 H 0.140037 0.000000
|
|
6 H 0.140037 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 82.8839
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -15.8636 YY= -12.3958 ZZ= -12.0791
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.4174 YY= 1.0504 ZZ= 1.3671
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -19.2036 YYYY= -26.7375 ZZZZ= -67.6840 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.4219 XXZZ= -15.4343 YYZZ= -13.0152
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.340560446093D+01 E-N=-2.480809605109D+02 KE= 7.792806563563D+01
|
|
Symmetry AG KE= 3.755972627120D+01
|
|
Symmetry B1G KE= 1.397277886752D-32
|
|
Symmetry B2G KE=-2.474060064996D-20
|
|
Symmetry B3G KE= 2.086195289980D+00
|
|
Symmetry AU KE= 1.977140048849D-21
|
|
Symmetry B1U KE= 3.450840561144D+01
|
|
Symmetry B2U KE= 1.852946111840D+00
|
|
Symmetry B3U KE= 1.920792351165D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (AG)--O -11.229869 16.007047
|
|
2 (B1U)--O -11.228104 16.026710
|
|
3 (AG)--O -1.033416 1.495223
|
|
4 (B1U)--O -0.791061 1.227493
|
|
5 (B2U)--O -0.640099 0.926473
|
|
6 (AG)--O -0.589227 1.277593
|
|
7 (B3G)--O -0.503315 1.043098
|
|
8 (B3U)--O -0.377864 0.960396
|
|
9 (B2G)--V 0.152942 0.887587
|
|
10 (AG)--V 0.159105 0.414705
|
|
11 (B1U)--V 0.186425 0.460151
|
|
12 (B2U)--V 0.190759 0.427381
|
|
13 (B3G)--V 0.241522 0.410931
|
|
14 (B1U)--V 0.369128 0.524460
|
|
15 (AG)--V 0.374650 0.591488
|
|
16 (B2U)--V 0.438248 0.781234
|
|
17 (B3U)--V 0.445984 0.923982
|
|
18 (AG)--V 0.486629 0.859258
|
|
19 (B2G)--V 0.566039 1.364810
|
|
20 (B1U)--V 0.590030 1.034855
|
|
21 (B2U)--V 0.593088 1.221931
|
|
22 (AG)--V 0.636015 1.486371
|
|
23 (B1U)--V 0.637277 1.460724
|
|
24 (B1G)--V 0.679073 0.949001
|
|
25 (B3G)--V 0.694787 1.339372
|
|
26 (B1U)--V 0.797622 1.909964
|
|
27 (AU)--V 0.829442 1.058148
|
|
28 (B3G)--V 0.846996 1.285560
|
|
29 (B3U)--V 0.874954 1.164762
|
|
30 (AG)--V 0.987007 1.266773
|
|
31 (B3G)--V 1.086704 1.309472
|
|
32 (B2U)--V 1.103895 1.388691
|
|
33 (B2G)--V 1.180779 1.477211
|
|
34 (AG)--V 1.211238 1.516498
|
|
35 (B1G)--V 1.216400 1.368749
|
|
36 (B3U)--V 1.235178 1.494236
|
|
37 (B1U)--V 1.295074 1.910896
|
|
38 (B2U)--V 1.318814 1.728845
|
|
39 (B2G)--V 1.380598 1.662514
|
|
40 (B2U)--V 1.472597 2.001984
|
|
41 (B1U)--V 1.482776 2.404744
|
|
42 (AG)--V 1.550715 1.920176
|
|
43 (B3G)--V 1.583303 2.471008
|
|
44 (AU)--V 1.610241 1.811457
|
|
45 (B1U)--V 1.611747 1.949984
|
|
46 (B1U)--V 1.805567 3.321863
|
|
47 (AG)--V 1.820752 3.160955
|
|
48 (B3G)--V 1.889928 2.184050
|
|
49 (AG)--V 2.321018 3.687650
|
|
50 (B3U)--V 2.365613 5.006797
|
|
51 (B2G)--V 2.552346 5.028196
|
|
52 (AG)--V 2.556725 3.647119
|
|
53 (B2U)--V 2.612396 3.582555
|
|
54 (B1U)--V 2.639314 4.131126
|
|
55 (B2U)--V 2.720093 4.521668
|
|
56 (B3U)--V 2.739479 3.577491
|
|
57 (B3G)--V 2.896745 3.705926
|
|
58 (B1G)--V 2.945372 3.673299
|
|
59 (B3G)--V 3.078708 4.624358
|
|
60 (B2U)--V 3.093884 3.946146
|
|
61 (B3U)--V 3.096118 3.739261
|
|
62 (B1G)--V 3.107683 3.810891
|
|
63 (AG)--V 3.119017 4.293899
|
|
64 (AU)--V 3.141557 3.766561
|
|
65 (AG)--V 3.164225 4.099196
|
|
66 (B2G)--V 3.199505 3.859353
|
|
67 (B1U)--V 3.232456 4.509805
|
|
68 (B2U)--V 3.352542 3.972020
|
|
69 (B3G)--V 3.405069 4.690485
|
|
70 (B1U)--V 3.406473 4.652118
|
|
71 (B2G)--V 3.422065 4.155909
|
|
72 (B1U)--V 3.487543 4.375581
|
|
73 (B3U)--V 3.493899 4.075763
|
|
74 (AU)--V 3.527954 4.125165
|
|
75 (AG)--V 3.580529 4.422964
|
|
76 (B1G)--V 3.610045 3.894204
|
|
77 (B2U)--V 3.723881 4.885085
|
|
78 (B3G)--V 3.782685 4.440697
|
|
79 (AU)--V 3.916170 4.535612
|
|
80 (B1U)--V 3.929939 4.701510
|
|
81 (AG)--V 3.940136 4.482483
|
|
82 (B2G)--V 4.014170 4.456667
|
|
83 (B2U)--V 4.016846 4.381178
|
|
84 (B3G)--V 4.053857 4.780842
|
|
85 (B3U)--V 4.132043 4.654533
|
|
86 (B1G)--V 4.186635 4.649378
|
|
87 (B3G)--V 4.220365 4.706642
|
|
88 (AG)--V 4.227088 5.043422
|
|
89 (B1U)--V 4.280223 4.829504
|
|
90 (B3U)--V 4.325347 4.775589
|
|
91 (B2G)--V 4.355643 4.817346
|
|
92 (B1U)--V 4.389793 4.986346
|
|
93 (B2U)--V 4.446619 4.856237
|
|
94 (AU)--V 4.546559 4.976894
|
|
95 (AG)--V 4.672942 6.697823
|
|
96 (B1U)--V 4.860083 7.365750
|
|
97 (B2G)--V 4.875061 5.663547
|
|
98 (B3U)--V 4.909592 5.396123
|
|
99 (B3G)--V 4.945994 5.533465
|
|
100 (AG)--V 5.007656 6.131662
|
|
101 (B2U)--V 5.103721 6.256169
|
|
102 (AG)--V 5.208020 7.688623
|
|
103 (B1G)--V 5.212574 5.895877
|
|
104 (B3G)--V 5.356407 6.492491
|
|
105 (B2G)--V 5.379552 5.965804
|
|
106 (B1U)--V 5.433731 6.085204
|
|
107 (AU)--V 5.521257 6.111207
|
|
108 (B2U)--V 5.533578 6.369011
|
|
109 (AG)--V 5.647135 6.585480
|
|
110 (B1U)--V 5.760405 6.833730
|
|
111 (B3G)--V 6.268490 7.210941
|
|
112 (B2U)--V 6.345525 7.368058
|
|
113 (B1U)--V 6.391841 8.070964
|
|
114 (B3G)--V 6.822742 7.637708
|
|
115 (AG)--V 11.728144 26.709696
|
|
116 (B1U)--V 14.791571 34.076094
|
|
Total kinetic energy from orbitals= 7.792806563563D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
6 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
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Leave Link 601 at Tue Mar 26 14:36:27 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C2H4\LOOS\26-Mar-2019\0\\
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#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.32718886\H,1,1.
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08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0\H,2,1.0
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8577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,180.,0\\
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Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0637982\MP2=-78.3991491\MP3
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=-78.4214147\PUHF=-78.0637982\PMP2-0=-78.3991491\MP4SDQ=-78.4235727\CC
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SD=-78.4237103\CCSD(T)=-78.4386518\RMSD=3.508e-09\PG=D02H [C2"(C1.C1),
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SG(H4)]\\@
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THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE
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|
BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND
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|
BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS.
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POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS.
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ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER,
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AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING,
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THROW AWAY THE COOT AND EAT THE BRICK.
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Job cpu time: 0 days 0 hours 14 minutes 8.1 seconds.
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File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 2 Scr= 1
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Normal termination of Gaussian 09 at Tue Mar 26 14:36:27 2019.
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