5714 lines
379 KiB
Plaintext
5714 lines
379 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Cl.inp
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Output=Cl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44166/Gau-123021.inp" -scrdir="/mnt/beegfs/tmpdir/44166/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 123022.
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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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9-Apr-2019
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******************************************
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%mem=100GB
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%nproc=20
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Will use up to 20 processors via shared memory.
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-------------------------------------
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#p ROCCSD(T) cc-pV5Z 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=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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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 Apr 9 17:47:05 2019, MaxMem= 13421772800 cpu: 1.2
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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 = 2
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Cl
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NAtoms= 1 NQM= 1 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
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IAtWgt= 35
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AtmWgt= 34.9688527
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= -8.1650000
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NMagM= 0.8218740
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AtZNuc= 17.0000000
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Leave Link 101 at Tue Apr 9 17:47:05 2019, MaxMem= 13421772800 cpu: 0.9
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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 17 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Cl(2)
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Framework group OH[O(Cl)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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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 17 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Tue Apr 9 17:47:06 2019, MaxMem= 13421772800 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pV5Z (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 19 primitive shells out of 82 were deleted.
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AO basis set (Overlap normalization):
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Atom Cl1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.6410000000D+07 0.1810851441D-05
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0.9596000000D+06 0.1411716041D-04
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0.2183000000D+06 0.7427763798D-04
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0.6181000000D+05 0.3142887500D-03
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0.2014000000D+05 0.1147000712D-02
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0.7264000000D+04 0.3740761729D-02
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0.2832000000D+04 0.1110018204D-01
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0.1175000000D+04 0.3013007282D-01
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0.5126000000D+03 0.7395026729D-01
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0.2330000000D+03 0.1583292110D+00
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0.1095000000D+03 0.2748614107D+00
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0.5286000000D+02 0.3341481939D+00
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0.2584000000D+02 0.2176066990D+00
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0.1217000000D+02 0.4583308183D-01
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Atom Cl1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.7264000000D+04 -0.1531844126D-04
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0.2832000000D+04 -0.8510548511D-04
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0.1175000000D+04 -0.7029478754D-03
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0.5126000000D+03 -0.3647166799D-02
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0.2330000000D+03 -0.1836975389D-01
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0.1095000000D+03 -0.6818969847D-01
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0.5286000000D+02 -0.1938323410D+00
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0.2584000000D+02 -0.2427691018D+00
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0.1217000000D+02 0.2298043312D+00
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0.6030000000D+01 0.1014328801D+01
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Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1175000000D+04 -0.3032320524D-04
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0.2330000000D+03 -0.2680943790D-03
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0.1095000000D+03 0.2698308928D-03
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0.5286000000D+02 0.9829141269D-03
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0.2584000000D+02 0.9661462655D-02
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0.1217000000D+02 -0.1193898360D-01
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0.6030000000D+01 -0.1691765591D+00
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0.3012000000D+01 -0.8391893640D+00
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Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1511000000D+01 0.1000000000D+01
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Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.6604000000D+00 0.1000000000D+01
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Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.2926000000D+00 0.1000000000D+01
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Atom Cl1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
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0.1254000000D+00 0.1000000000D+01
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Atom Cl1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.2548000000D+04 0.8579271299D-03
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0.6037000000D+03 0.7448087092D-02
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0.1956000000D+03 0.3850638692D-01
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0.7415000000D+02 0.1392761122D+00
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0.3094000000D+02 0.3143021207D+00
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0.1369000000D+02 0.4451546278D+00
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0.2878000000D+01 0.3222883329D+00
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Atom Cl1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.1956000000D+03 -0.7729194041D-03
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0.7415000000D+02 -0.7928153453D-02
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0.3094000000D+02 -0.6127451001D-01
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0.1369000000D+02 -0.2121652293D+00
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0.6229000000D+01 -0.5414739435D+00
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0.2878000000D+01 -0.2866139715D+00
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Atom Cl1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
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0.1282000000D+01 0.1000000000D+01
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Atom Cl1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
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0.5641000000D+00 0.1000000000D+01
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Atom Cl1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
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0.2348000000D+00 0.1000000000D+01
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Atom Cl1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
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0.9312000000D-01 0.1000000000D+01
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Atom Cl1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
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0.2500000000D+00 0.1000000000D+01
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Atom Cl1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
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0.6180000000D+00 0.1000000000D+01
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Atom Cl1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
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0.1529000000D+01 0.1000000000D+01
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Atom Cl1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
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0.3781000000D+01 0.1000000000D+01
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Atom Cl1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
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0.3200000000D+00 0.1000000000D+01
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Atom Cl1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
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0.6560000000D+00 0.1000000000D+01
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Atom Cl1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000
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0.1345000000D+01 0.1000000000D+01
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Atom Cl1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000
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0.5560000000D+00 0.1000000000D+01
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Atom Cl1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
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0.1302000000D+01 0.1000000000D+01
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Atom Cl1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.000000000000
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0.1053000000D+01 0.1000000000D+01
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There are 31 symmetry adapted cartesian basis functions of AG symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 6 symmetry adapted cartesian basis functions of AU symmetry.
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There are 21 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 21 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 21 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 21 symmetry adapted basis functions of AG symmetry.
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There are 8 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 8 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 15 symmetry adapted basis functions of B1U symmetry.
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There are 15 symmetry adapted basis functions of B2U symmetry.
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There are 15 symmetry adapted basis functions of B3U symmetry.
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95 basis functions, 192 primitive gaussians, 130 cartesian basis functions
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9 alpha electrons 8 beta electrons
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nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+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 Apr 9 17:47:06 2019, MaxMem= 13421772800 cpu: 1.1
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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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NBasis= 95 RedAO= T EigKep= 5.12D-03 NBF= 21 8 8 8 5 15 15 15
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NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 5 15 15 15
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Leave Link 302 at Tue Apr 9 17:47:06 2019, MaxMem= 13421772800 cpu: 5.0
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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 Apr 9 17:47:06 2019, MaxMem= 13421772800 cpu: 0.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 9.31D-02 ExpMax= 6.41D+06 ExpMxC= 2.83D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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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.
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Harris En= -458.980041853391
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U)
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Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
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(EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U)
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(T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG)
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(A1G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG)
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(EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U)
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(T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U)
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(T1U) (EU) (EU) (T2U) (T2U) (T2U) (T1U) (T1U)
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(T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U)
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(T1U) (T1U) (T1U) (A1G) (T1G) (T1G) (T1G) (T2G)
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(T2G) (T2G) (EG) (EG) (A1G) (T2G) (T2G) (T2G)
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(EG) (EG) (T1U) (T1U) (T1U) (A1G)
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Leave Link 401 at Tue Apr 9 17:47:07 2019, MaxMem= 13421772800 cpu: 15.3
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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=27018528.
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IVT= 73859 IEndB= 73859 NGot= 13421772800 MDV= 13419038309
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LenX= 13419038309 LenY= 13419020968
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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= 4560 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:
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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -459.459025089045
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DIIS: error= 9.76D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -459.459025089045 IErMin= 1 ErrMin= 9.76D-02
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ErrMax= 9.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 2.03D-01
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IDIUse=3 WtCom= 2.36D-02 WtEn= 9.76D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.484 Goal= None Shift= 0.000
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GapD= 0.484 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=1.35D-03 MaxDP=3.71D-02 OVMax= 7.47D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -459.483108922597 Delta-E= -0.024083833552 Rises=F Damp=F
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DIIS: error= 9.87D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -459.483108922597 IErMin= 2 ErrMin= 9.87D-03
|
|
ErrMax= 9.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-03 BMatP= 2.03D-01
|
|
IDIUse=3 WtCom= 9.01D-01 WtEn= 9.87D-02
|
|
Coeff-Com: -0.241D-01 0.102D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.217D-01 0.102D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=4.33D-04 MaxDP=2.49D-02 DE=-2.41D-02 OVMax= 2.54D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483690181803 Delta-E= -0.000581259206 Rises=F Damp=F
|
|
DIIS: error= 2.89D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -459.483690181803 IErMin= 3 ErrMin= 2.89D-03
|
|
ErrMax= 2.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 2.85D-03
|
|
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02
|
|
Coeff-Com: -0.137D-01 0.202D+00 0.812D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.133D-01 0.196D+00 0.817D+00
|
|
Gap= 0.469 Goal= None Shift= 0.000
|
|
RMSDP=1.33D-04 MaxDP=7.74D-03 DE=-5.81D-04 OVMax= 8.65D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483777651057 Delta-E= -0.000087469254 Rises=F Damp=F
|
|
DIIS: error= 2.60D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -459.483777651057 IErMin= 4 ErrMin= 2.60D-04
|
|
ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 1.84D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03
|
|
Coeff-Com: -0.253D-03-0.216D-02 0.656D-01 0.937D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.252D-03-0.215D-02 0.654D-01 0.937D+00
|
|
Gap= 0.469 Goal= None Shift= 0.000
|
|
RMSDP=1.96D-05 MaxDP=9.16D-04 DE=-8.75D-05 OVMax= 1.07D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483778882159 Delta-E= -0.000001231103 Rises=F Damp=F
|
|
DIIS: error= 2.55D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -459.483778882159 IErMin= 5 ErrMin= 2.55D-05
|
|
ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 1.50D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.239D-03-0.368D-02-0.213D-01-0.408D-01 0.107D+01
|
|
Coeff: 0.239D-03-0.368D-02-0.213D-01-0.408D-01 0.107D+01
|
|
Gap= 0.469 Goal= None Shift= 0.000
|
|
RMSDP=3.59D-06 MaxDP=1.52D-04 DE=-1.23D-06 OVMax= 9.26D-05
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483778918211 Delta-E= -0.000000036051 Rises=F Damp=F
|
|
DIIS: error= 6.04D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -459.483778918211 IErMin= 6 ErrMin= 6.04D-06
|
|
ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-10 BMatP= 1.81D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.344D-04 0.711D-03 0.242D-02-0.222D-01-0.120D+00 0.114D+01
|
|
Coeff: -0.344D-04 0.711D-03 0.242D-02-0.222D-01-0.120D+00 0.114D+01
|
|
Gap= 0.469 Goal= None Shift= 0.000
|
|
RMSDP=5.95D-07 MaxDP=1.84D-05 DE=-3.61D-08 OVMax= 2.57D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483778919117 Delta-E= -0.000000000907 Rises=F Damp=F
|
|
DIIS: error= 7.16D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -459.483778919117 IErMin= 7 ErrMin= 7.16D-07
|
|
ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 6.34D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.206D-05 0.179D-04 0.312D-03 0.242D-02-0.161D-01-0.456D-01
|
|
Coeff-Com: 0.106D+01
|
|
Coeff: -0.206D-05 0.179D-04 0.312D-03 0.242D-02-0.161D-01-0.456D-01
|
|
Coeff: 0.106D+01
|
|
Gap= 0.469 Goal= None Shift= 0.000
|
|
RMSDP=4.60D-08 MaxDP=3.44D-06 DE=-9.07D-10 OVMax= 1.45D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483778919122 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 4.41D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -459.483778919122 IErMin= 8 ErrMin= 4.41D-08
|
|
ErrMax= 4.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-14 BMatP= 5.93D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.594D-06-0.127D-04-0.608D-04 0.331D-03 0.355D-02-0.185D-01
|
|
Coeff-Com: -0.302D-01 0.104D+01
|
|
Coeff: 0.594D-06-0.127D-04-0.608D-04 0.331D-03 0.355D-02-0.185D-01
|
|
Coeff: -0.302D-01 0.104D+01
|
|
Gap= 0.469 Goal= None Shift= 0.000
|
|
RMSDP=6.01D-09 MaxDP=2.33D-07 DE=-4.89D-12 OVMax= 1.22D-07
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -459.483778919 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.60D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.594838147626D+02 PE=-1.094351989663D+03 EE= 1.753843959817D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Tue Apr 9 17:47:16 2019, MaxMem= 13421772800 cpu: 179.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 9.31D-02 ExpMax= 6.41D+06 ExpMxC= 2.83D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.96D-04
|
|
Largest core mixing into a valence orbital is 1.59D-04
|
|
Largest valence mixing into a core orbital is 4.24D-04
|
|
Largest core mixing into a valence orbital is 1.88D-04
|
|
Range of M.O.s used for correlation: 6 95
|
|
NBasis= 95 NAE= 9 NBE= 8 NFC= 5 NFV= 0
|
|
NROrb= 90 NOA= 4 NOB= 3 NVA= 86 NVB= 87
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.13547670D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.13547688D+02
|
|
|
|
Singles contribution to E2= -0.3690482561D-02
|
|
Leave Link 801 at Tue Apr 9 17:47:22 2019, MaxMem= 13421772800 cpu: 115.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 13421195894
|
|
LASXX= 177067 LTotXX= 177067 LenRXX= 177067
|
|
LTotAB= 184967 MaxLAS= 3065400 LenRXY= 3065400
|
|
NonZer= 3293280 LenScr= 5308416 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 8550883
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 20
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 3 LenV= 13421195894
|
|
LASXX= 133809 LTotXX= 133809 LenRXX= 2299050
|
|
LTotAB= 127449 MaxLAS= 2299050 LenRXY= 127449
|
|
NonZer= 2469960 LenScr= 4325376 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 6751875
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 20
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(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 = 0.9687351342D-02 E2= -0.2668781201D-01
|
|
alpha-beta T2 = 0.4614160550D-01 E2= -0.1462728974D+00
|
|
beta-beta T2 = 0.4694749694D-02 E2= -0.1267970628D-01
|
|
ANorm= 0.1030837181D+01
|
|
E2 = -0.1893308982D+00 EUMP2 = -0.45967310981733D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.45948377892D+03 E(PMP2)= -0.45967310982D+03
|
|
Leave Link 804 at Tue Apr 9 17:47:27 2019, MaxMem= 13421772800 cpu: 101.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 5 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=26869539.
|
|
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= 4560 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= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.24348795D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.5672826D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1844124123
|
|
E3= -0.19332651D-01 EROMP3= -0.45969244247D+03
|
|
E4(SDQ)= 0.50525526D-04 ROMP4(SDQ)= -0.45969239194D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.18427790 E(Corr)= -459.66805682
|
|
NORM(A)= 0.10289320D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.5587242D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1885852464
|
|
DE(Corr)= -0.20320222 E(CORR)= -459.68698114 Delta=-1.89D-02
|
|
NORM(A)= 0.10304950D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.2941716D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2068653880
|
|
DE(Corr)= -0.20404601 E(CORR)= -459.68782493 Delta=-8.44D-04
|
|
NORM(A)= 0.10384865D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.4277084D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2067214313
|
|
DE(Corr)= -0.20783055 E(CORR)= -459.69160947 Delta=-3.78D-03
|
|
NORM(A)= 0.10385741D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.0440162D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2081451807
|
|
DE(Corr)= -0.20792879 E(CORR)= -459.69170771 Delta=-9.82D-05
|
|
NORM(A)= 0.10393059D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 9.2283328D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2082493976
|
|
DE(Corr)= -0.20822870 E(CORR)= -459.69200762 Delta=-3.00D-04
|
|
NORM(A)= 0.10393618D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.5566543D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2082519605
|
|
DE(Corr)= -0.20825178 E(CORR)= -459.69203070 Delta=-2.31D-05
|
|
NORM(A)= 0.10393627D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.7815822D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2082520101
|
|
DE(Corr)= -0.20825194 E(CORR)= -459.69203086 Delta=-1.57D-07
|
|
NORM(A)= 0.10393630D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.3809520D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2082521709
|
|
DE(Corr)= -0.20825217 E(CORR)= -459.69203109 Delta=-2.33D-07
|
|
NORM(A)= 0.10393631D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.1170529D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2082521785
|
|
DE(Corr)= -0.20825218 E(CORR)= -459.69203110 Delta=-5.68D-09
|
|
NORM(A)= 0.10393631D+01
|
|
CI/CC converged in 10 iterations to DelEn=-5.68D-09 Conv= 1.00D-07 ErrA1= 3.12D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.86D-02
|
|
Time for triples= 7848.52 seconds.
|
|
T4(CCSD)= -0.78109861D-02
|
|
T5(CCSD)= -0.31421084D-04
|
|
CCSD(T)= -0.45969987351D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 17:54:34 2019, MaxMem= 13421772800 cpu: 8156.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
|
(?A)
|
|
Virtual (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?B) (?C) (?A)
|
|
(?A) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (?A)
|
|
(?B) (T2G) (T2G) (T2G) (?B) (?B) (?B) (?C) (?C)
|
|
(?C) (?B) (?C) (?C) (?C) (?B) (?A) (?A) (?A) (?A)
|
|
(?D) (?A) (?A) (?B) (?C) (?C) (?B) (?C) (?A) (?A)
|
|
(?A) (?A) (?A) (?A) (?A) (?D) (?A) (?A) (?A) (?D)
|
|
(?A) (?A) (?A) (?A) (?A) (?A) (?D) (?A) (?A) (?B)
|
|
(T2G) (?E) (?E) (T2G) (?E) (?E) (?E) (T2G) (?E)
|
|
(EG) (T2G) (T2G) (EG) (T2G) (T1U) (T1U) (T1U)
|
|
(A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -104.88946 -10.61257 -8.09702 -8.07375 -8.07375
|
|
Alpha occ. eigenvalues -- -1.13159 -0.56936 -0.50664 -0.50664
|
|
Alpha virt. eigenvalues -- 0.26214 0.28062 0.28062 0.30183 0.44978
|
|
Alpha virt. eigenvalues -- 0.46320 0.46320 0.49485 0.49485 1.11485
|
|
Alpha virt. eigenvalues -- 1.11935 1.11935 1.13185 1.13185 1.15113
|
|
Alpha virt. eigenvalues -- 1.15113 1.23793 1.27895 1.27895 1.37668
|
|
Alpha virt. eigenvalues -- 1.38977 1.38977 1.42587 1.42587 1.71512
|
|
Alpha virt. eigenvalues -- 2.61557 2.61881 2.61881 2.62848 2.62848
|
|
Alpha virt. eigenvalues -- 2.64444 2.64444 2.66650 2.66650 2.84797
|
|
Alpha virt. eigenvalues -- 2.85456 2.85456 2.87426 2.87426 2.90617
|
|
Alpha virt. eigenvalues -- 2.90617 3.96536 3.97738 3.97738 4.01254
|
|
Alpha virt. eigenvalues -- 4.01254 4.27925 4.32725 4.32725 6.14231
|
|
Alpha virt. eigenvalues -- 6.14504 6.14504 6.15321 6.15321 6.16679
|
|
Alpha virt. eigenvalues -- 6.16679 6.18572 6.18572 6.20998 6.20998
|
|
Alpha virt. eigenvalues -- 6.24501 6.25136 6.25136 6.27038 6.27038
|
|
Alpha virt. eigenvalues -- 6.30201 6.30201 6.49076 6.91974 6.92396
|
|
Alpha virt. eigenvalues -- 6.92396 6.93658 6.93658 6.95747 6.95747
|
|
Alpha virt. eigenvalues -- 6.98648 6.98648 10.51879 10.52895 10.52895
|
|
Alpha virt. eigenvalues -- 10.55903 10.55903 37.84815 37.86860 37.86860
|
|
Alpha virt. eigenvalues -- 71.04053
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -104.88946 -10.61257 -8.09702 -8.07375 -8.07375
|
|
1 1 Cl 1S 0.99950 0.28050 0.00000 0.00000 0.00000
|
|
2 2S -0.00046 -0.32683 0.00000 0.00000 0.00000
|
|
3 3S -0.00195 0.58487 0.00000 0.00000 0.00000
|
|
4 4S -0.00052 -0.15846 0.00000 0.00000 0.00000
|
|
5 5S 0.00018 -0.00829 0.00000 0.00000 0.00000
|
|
6 6S -0.00010 -0.00067 0.00000 0.00000 0.00000
|
|
7 7S 0.00002 -0.00019 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 -0.27598 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.27471
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.27598 0.00000
|
|
11 9PX 0.00000 0.00000 0.70922 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.70830
|
|
13 9PZ 0.00000 0.00000 0.00000 0.70922 0.00000
|
|
14 10PX 0.00000 0.00000 -0.06886 0.00000 0.00000
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|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.07302
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|
16 10PZ 0.00000 0.00000 0.00000 -0.06886 0.00000
|
|
17 11PX 0.00000 0.00000 -0.00119 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00032
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|
19 11PZ 0.00000 0.00000 0.00000 -0.00119 0.00000
|
|
20 12PX 0.00000 0.00000 -0.00077 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 -0.00201
|
|
22 12PZ 0.00000 0.00000 0.00000 -0.00077 0.00000
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|
23 13PX 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00037
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|
25 13PZ 0.00000 0.00000 0.00000 0.00015 0.00000
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26 14D 0 0.00000 -0.00002 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 -0.00004 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 -0.00011 0.00000 0.00000 0.00000
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32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 -0.00019 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 -0.00001 0.00014 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 -0.00001 0.00024 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00048 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00001 0.00083 0.00000 0.00000 0.00000
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|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 0.00000 0.00000 0.00000 0.00012 0.00000
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47 18F+1 0.00000 0.00000 0.00005 0.00000 0.00000
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48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00015
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|
49 18F+2 0.00000 0.00000 0.00000 0.00016 0.00000
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|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 18F+3 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
53 19F 0 0.00000 0.00000 0.00000 -0.00034 0.00000
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54 19F+1 0.00000 0.00000 -0.00014 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.00042
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56 19F+2 0.00000 0.00000 0.00000 -0.00044 0.00000
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|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 -0.00054 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 -0.00054
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00043 0.00000
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|
61 20F+1 0.00000 0.00000 0.00018 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00054
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00056 0.00000
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|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 20F+3 0.00000 0.00000 0.00069 0.00000 0.00000
|
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00069
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--O O O O V
|
|
Eigenvalues -- -1.13159 -0.56936 -0.50664 -0.50664 0.26214
|
|
1 1 Cl 1S 0.08487 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.10982 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.39585 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.13207 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.44067 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.61187 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.19312 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 -0.07345 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.07523 0.03045
|
|
10 8PZ 0.00000 -0.07345 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.21457 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.21983 -0.10546
|
|
13 9PZ 0.00000 0.21457 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.14087 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.13801 -0.16125
|
|
16 10PZ 0.00000 0.14087 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.41813 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.44105 0.13126
|
|
19 11PZ 0.00000 0.41813 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.44441 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.45165 -1.16083
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|
22 12PZ 0.00000 0.44441 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.17424 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.13670 1.57416
|
|
25 13PZ 0.00000 0.17424 0.00000 0.00000 0.00000
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|
26 14D 0 0.00283 0.00000 0.00000 0.00000 0.00000
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|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00491 0.00000 0.00000 0.00000 0.00000
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|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.00033 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 -0.00057 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00057 0.00000 0.00000 0.00000 0.00000
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|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00099 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00008 0.00000 0.00000 0.00000 0.00000
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|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00015 0.00000 0.00000 0.00000 0.00000
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|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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46 18F 0 0.00000 -0.00274 0.00000 0.00000 0.00000
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47 18F+1 0.00000 0.00000 -0.00112 0.00000 0.00000
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48 18F-1 0.00000 0.00000 0.00000 -0.00674 -0.00459
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49 18F+2 0.00000 -0.00354 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 -0.00433 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 -0.00870 -0.00592
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53 19F 0 0.00000 -0.00158 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 -0.00065 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 -0.00464 0.00490
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56 19F+2 0.00000 -0.00204 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 -0.00250 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 -0.00599 0.00633
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60 20F 0 0.00000 -0.00085 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 -0.00035 0.00000 0.00000
|
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62 20F-1 0.00000 0.00000 0.00000 -0.00232 -0.00027
|
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63 20F+2 0.00000 -0.00110 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 -0.00135 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 -0.00299 -0.00035
|
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67 21G 0 -0.00001 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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74 21G+4 -0.00002 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00001 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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87 23H-1 0.00000 0.00000 0.00000 0.00009 -0.00001
|
|
88 23H+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00001 0.00000 0.00000
|
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91 23H-3 0.00000 0.00000 0.00000 0.00010 -0.00001
|
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92 23H+4 0.00000 0.00002 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00014 -0.00002
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.28062 0.28062 0.30183 0.44978 0.46320
|
|
1 1 Cl 1S 0.00000 0.00000 0.05011 -0.00148 0.00000
|
|
2 2S 0.00000 0.00000 -0.03504 0.00052 0.00000
|
|
3 3S 0.00000 0.00000 0.33387 -0.01083 0.00000
|
|
4 4S 0.00000 0.00000 0.35094 -0.01896 0.00000
|
|
5 5S 0.00000 0.00000 -0.85444 0.05012 0.00000
|
|
6 6S 0.00000 0.00000 2.85255 -0.10397 0.00000
|
|
7 7S 0.00000 0.00000 -2.47064 0.07008 0.00000
|
|
8 8PX 0.03273 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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10 8PZ 0.00000 0.03273 0.00000 0.00000 0.00000
|
|
11 9PX -0.11239 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 -0.11239 0.00000 0.00000 0.00000
|
|
14 10PX -0.17080 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 -0.17080 0.00000 0.00000 0.00000
|
|
17 11PX 0.12826 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.12826 0.00000 0.00000 0.00000
|
|
20 12PX -1.18355 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 -1.18355 0.00000 0.00000 0.00000
|
|
23 13PX 1.57257 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 1.57257 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.01909 0.46924 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.03306 0.81275 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.94086
|
|
31 15D 0 0.00000 0.00000 -0.00935 0.00083 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -0.01619 0.00143 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 -0.00120
|
|
36 16D 0 0.00000 0.00000 0.00171 0.07729 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00297 0.13386 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.15522
|
|
41 17D 0 0.00000 0.00000 -0.00053 0.01374 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.00091 0.02380 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.02719
|
|
46 18F 0 0.00000 -0.00387 0.00000 0.00000 0.00000
|
|
47 18F+1 -0.00158 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 -0.00500 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 -0.00612 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00405 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00165 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00523 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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58 19F+3 0.00640 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
60 20F 0 0.00000 -0.00023 0.00000 0.00000 0.00000
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61 20F+1 -0.00009 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 -0.00030 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 -0.00037 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 -0.00010 -0.00409 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 -0.00015 -0.00609 0.00000
|
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71 21G-2 0.00000 0.00000 0.00000 0.00000 -0.00350
|
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 -0.00020 -0.00806 0.00000
|
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75 21G-4 0.00000 0.00000 0.00000 0.00000 -0.00927
|
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76 22G 0 0.00000 0.00000 0.00003 -0.00001 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00005 -0.00002 0.00000
|
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80 22G-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 22G+4 0.00000 0.00000 0.00006 -0.00002 0.00000
|
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84 22G-4 0.00000 0.00000 0.00000 0.00000 -0.00002
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85 23H 0 0.00000 -0.00001 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
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91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 23H+4 0.00000 -0.00001 0.00000 0.00000 0.00000
|
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 -0.00002 0.00000 0.00000 0.00000 0.00000
|
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.46320 0.49485 0.49485 1.11485 1.11935
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
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8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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9 8PY 0.00000 0.00000 0.00000 -0.00729 0.00000
|
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10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00495
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11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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12 9PY 0.00000 0.00000 0.00000 0.01717 0.00000
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13 9PZ 0.00000 0.00000 0.00000 0.00000 0.01137
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14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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15 10PY 0.00000 0.00000 0.00000 -0.01230 0.00000
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16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00957
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17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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18 11PY 0.00000 0.00000 0.00000 0.17287 0.00000
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19 11PZ 0.00000 0.00000 0.00000 0.00000 0.12418
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20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 -0.20529 0.00000
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22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.15322
|
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23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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24 13PY 0.00000 0.00000 0.00000 0.08962 0.00000
|
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25 13PZ 0.00000 0.00000 0.00000 0.00000 0.06565
|
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26 14D 0 0.00000 0.81743 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.94389 0.00000 0.00000
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28 14D-1 0.94086 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 -0.47194 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 -0.00490 0.00000 0.00000 0.00000
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32 15D+1 0.00000 0.00000 -0.00566 0.00000 0.00000
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33 15D-1 -0.00120 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00283 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.13569 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.15668 0.00000 0.00000
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38 16D-1 0.15522 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 -0.07834 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.02307 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.02664 0.00000 0.00000
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43 17D-1 0.02719 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 -0.01332 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 0.00000 0.00000 0.00000 0.00000 0.77447
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47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 18F-1 0.00000 0.00000 0.00000 0.77312 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.99984
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.99809 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.27568
|
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 -0.27483 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 -0.35590
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 -0.35480 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 0.09341
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.09303 0.00000
|
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.12059
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.12010 0.00000
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67 21G 0 0.00000 -0.00388 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 -0.00246 0.00000 0.00000
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69 21G-1 -0.00743 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 -0.00347 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
72 21G+3 0.00000 0.00000 -0.00650 0.00000 0.00000
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73 21G-3 -0.00656 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00460 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 -0.00001 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 -0.00001 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 23H 0 0.00000 0.00000 0.00000 0.00000 -0.00139
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|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
87 23H-1 0.00000 0.00000 0.00000 -0.00146 0.00000
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|
88 23H+2 0.00000 0.00000 0.00000 0.00000 -0.00190
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
91 23H-3 0.00000 0.00000 0.00000 -0.00158 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 -0.00164
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
95 23H-5 0.00000 0.00000 0.00000 -0.00212 0.00000
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|
21 22 23 24 25
|
|
V (A2U)--V V V V
|
|
Eigenvalues -- 1.11935 1.13185 1.13185 1.15113 1.15113
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
8 8PX -0.00495 0.00000 0.00000 0.00000 0.00000
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|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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11 9PX 0.01137 0.00000 0.00000 0.00000 0.00000
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|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
14 10PX -0.00957 0.00000 0.00000 0.00000 0.00000
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|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
17 11PX 0.12418 0.00000 0.00000 0.00000 0.00000
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|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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20 12PX -0.15322 0.00000 0.00000 0.00000 0.00000
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|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.06565 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 1.00446 0.00000
|
|
47 18F+1 0.31618 0.00000 0.00000 0.00000 1.23020
|
|
48 18F-1 0.00000 0.00000 1.00251 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 -0.77805 0.00000
|
|
50 18F-2 0.00000 1.26809 0.00000 0.00000 0.00000
|
|
51 18F+3 1.22454 0.00000 0.00000 0.00000 -0.31764
|
|
52 18F-3 0.00000 0.00000 -0.77654 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 -0.36191 0.00000
|
|
54 19F+1 -0.11254 0.00000 0.00000 0.00000 -0.44325
|
|
55 19F-1 0.00000 0.00000 -0.35847 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.28034 0.00000
|
|
57 19F-2 0.00000 -0.45344 0.00000 0.00000 0.00000
|
|
58 19F+3 -0.43588 0.00000 0.00000 0.00000 0.11445
|
|
59 19F-3 0.00000 0.00000 0.27767 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.12242 0.00000
|
|
61 20F+1 0.03814 0.00000 0.00000 0.00000 0.14993
|
|
62 20F-1 0.00000 0.00000 0.12153 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 -0.09482 0.00000
|
|
64 20F-2 0.00000 0.15372 0.00000 0.00000 0.00000
|
|
65 20F+3 0.14770 0.00000 0.00000 0.00000 -0.03871
|
|
66 20F-3 0.00000 0.00000 -0.09413 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 -0.00083 0.00000
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|
86 23H+1 -0.00036 0.00000 0.00000 0.00000 -0.00064
|
|
87 23H-1 0.00000 0.00000 -0.00158 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 -0.00048 0.00000
|
|
89 23H-2 0.00000 -0.00120 0.00000 0.00000 0.00000
|
|
90 23H+3 -0.00116 0.00000 0.00000 0.00000 -0.00128
|
|
91 23H-3 0.00000 0.00000 -0.00073 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00126 0.00000
|
|
93 23H-4 0.00000 -0.00207 0.00000 0.00000 0.00000
|
|
94 23H+5 -0.00260 0.00000 0.00000 0.00000 0.00066
|
|
95 23H-5 0.00000 0.00000 0.00164 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V (T2G)--V
|
|
Eigenvalues -- 1.23793 1.27895 1.27895 1.37668 1.38977
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00408 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.01106 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.06368 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.16100 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.18315 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 -0.08553 0.00000
|
|
8 8PX 0.00000 0.08138 0.00000 0.00000 0.00000
|
|
9 8PY 0.08025 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.08138 0.00000 0.00000
|
|
11 9PX 0.00000 -0.18283 0.00000 0.00000 0.00000
|
|
12 9PY -0.18066 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.18283 0.00000 0.00000
|
|
14 10PX 0.00000 0.18015 0.00000 0.00000 0.00000
|
|
15 10PY 0.18499 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.18015 0.00000 0.00000
|
|
17 11PX 0.00000 -2.16025 0.00000 0.00000 0.00000
|
|
18 11PY -2.15735 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 -2.16025 0.00000 0.00000
|
|
20 12PX 0.00000 2.73321 0.00000 0.00000 0.00000
|
|
21 12PY 2.73854 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 2.73321 0.00000 0.00000
|
|
23 13PX 0.00000 -1.08813 0.00000 0.00000 0.00000
|
|
24 13PY -1.08891 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 -1.08813 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.53556 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -1.07061
|
|
29 14D+2 0.00000 0.00000 0.00000 -0.92762 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.65089 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 1.30286
|
|
34 15D+2 0.00000 0.00000 0.00000 1.12738 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00372 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00697
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00645 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.08136 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.16310
|
|
44 17D+2 0.00000 0.00000 0.00000 0.14092 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.04155 0.00000 0.00000
|
|
47 18F+1 0.00000 0.01696 0.00000 0.00000 0.00000
|
|
48 18F-1 0.05677 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.05364 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.06569 0.00000 0.00000 0.00000
|
|
52 18F-3 0.07329 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 -0.01346 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.00550 0.00000 0.00000 0.00000
|
|
55 19F-1 -0.01845 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 -0.01738 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 -0.02129 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.02382 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00787 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00321 0.00000 0.00000 0.00000
|
|
62 20F-1 0.01035 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.01016 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.01244 0.00000 0.00000 0.00000
|
|
66 20F-3 0.01336 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.00019 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 -0.00035
|
|
70 21G+2 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
74 21G+4 0.00000 0.00000 0.00000 -0.00038 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.00220 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.00401
|
|
79 22G+2 0.00000 0.00000 0.00000 -0.00328 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.00353
|
|
83 22G+4 0.00000 0.00000 0.00000 -0.00433 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
87 23H-1 -0.00014 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.00015 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 -0.00018 0.00000 0.00000 0.00000
|
|
95 23H-5 -0.00020 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(T2G)--V (T2G)--V V V V
|
|
Eigenvalues -- 1.38977 1.42587 1.42587 1.71512 2.61557
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.05285 -0.00001
|
|
2 2S 0.00000 0.00000 0.00000 -0.17809 -0.00005
|
|
3 3S 0.00000 0.00000 0.00000 0.00777 -0.00022
|
|
4 4S 0.00000 0.00000 0.00000 -1.92529 -0.00093
|
|
5 5S 0.00000 0.00000 0.00000 5.82232 0.00197
|
|
6 6S 0.00000 0.00000 0.00000 -5.78723 -0.00181
|
|
7 7S 0.00000 0.00000 0.00000 2.07104 0.00060
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.92557 -0.01852 0.00661
|
|
27 14D+1 0.00000 -1.06876 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.53438 -0.03207 0.01144
|
|
30 14D-2 -1.07061 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 1.12893 0.02400 -0.00609
|
|
32 15D+1 0.00000 1.30358 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -0.65179 0.04157 -0.01056
|
|
35 15D-2 1.30286 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00546 -0.00859 0.00811
|
|
37 16D+1 0.00000 0.00630 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.00315 -0.01488 0.01404
|
|
40 16D-2 0.00697 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.14186 0.00277 0.00052
|
|
42 17D+1 0.00000 0.16380 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.08190 0.00480 0.00090
|
|
45 17D-2 0.16310 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.00018 -0.00006 0.41224
|
|
68 21G+1 0.00000 -0.00011 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.00016 -0.00009 0.61454
|
|
71 21G-2 -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 -0.00030 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00021 -0.00012 0.81296
|
|
75 21G-4 -0.00044 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.00211 -0.00003 -0.06640
|
|
77 22G+1 0.00000 -0.00133 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 -0.00188 -0.00005 -0.09898
|
|
80 22G-2 -0.00189 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 -0.00352 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00249 -0.00007 -0.13094
|
|
84 22G-4 -0.00500 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 2.61881 2.61881 2.62848 2.62848 2.64444
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.00725 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00837 0.00000 0.00000
|
|
28 14D-1 0.01201 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00419 0.00000
|
|
30 14D-2 0.00000 0.01201 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00662 0.00000
|
|
32 15D+1 0.00000 0.00000 -0.00764 0.00000 0.00000
|
|
33 15D-1 -0.01105 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 -0.00382 0.00000
|
|
35 15D-2 0.00000 -0.01105 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.00885 0.00000
|
|
37 16D+1 0.00000 0.00000 0.01022 0.00000 0.00000
|
|
38 16D-1 0.01471 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00511 0.00000
|
|
40 16D-2 0.00000 0.01471 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.00056 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00064 0.00000 0.00000
|
|
43 17D-1 0.00093 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00032 0.00000
|
|
45 17D-2 0.00000 0.00093 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.61468 0.00000
|
|
68 21G+1 0.00000 0.00000 0.38876 0.00000 0.00000
|
|
69 21G-1 0.82454 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 -0.54979 0.00000
|
|
71 21G-2 0.00000 0.38869 0.00000 0.00000 1.02883
|
|
72 21G+3 0.00000 0.00000 1.02856 0.00000 0.00000
|
|
73 21G-3 0.72718 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.72730 0.00000
|
|
75 21G-4 0.00000 1.02838 0.00000 0.00000 -0.38886
|
|
76 22G 0 0.00000 0.00000 0.00000 0.09920 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.06274 0.00000 0.00000
|
|
78 22G-1 -0.13287 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.08873 0.00000
|
|
80 22G-2 0.00000 -0.06264 0.00000 0.00000 -0.16644
|
|
81 22G+3 0.00000 0.00000 -0.16599 0.00000 0.00000
|
|
82 22G-3 -0.11718 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 -0.11737 0.00000
|
|
84 22G-4 0.00000 -0.16572 0.00000 0.00000 0.06291
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.64444 2.66650 2.66650 2.84797 2.85456
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.00181
|
|
9 8PY 0.00000 0.00000 0.00000 -0.00269 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00755
|
|
12 9PY 0.00000 0.00000 0.00000 0.01069 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.02320
|
|
15 10PY 0.00000 0.00000 0.00000 0.02948 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 -0.01572
|
|
18 11PY 0.00000 0.00000 0.00000 -0.01656 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00784
|
|
21 12PY 0.00000 0.00000 0.00000 0.01201 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 -0.00428
|
|
24 13PY 0.00000 0.00000 0.00000 -0.00449 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.25762
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.63138 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.99775
|
|
52 18F-3 0.00000 0.00000 0.00000 -0.81510 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.42879
|
|
55 19F-1 0.00000 0.00000 0.00000 1.05031 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 1.66071
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59 19F-3 0.00000 0.00000 0.00000 1.35594 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.05122
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62 20F-1 0.00000 0.00000 0.00000 -0.12542 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.19837
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66 20F-3 0.00000 0.00000 0.00000 -0.16191 0.00000
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67 21G 0 0.00000 0.00000 0.81362 0.00000 0.00000
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68 21G+1 0.00000 1.02916 0.00000 0.00000 0.00000
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69 21G-1 -0.72749 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 -0.72772 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 -0.38898 0.00000 0.00000 0.00000
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73 21G-3 0.82490 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.13753 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 -0.13209 0.00000 0.00000
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77 22G+1 0.00000 -0.16709 0.00000 0.00000 0.00000
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78 22G-1 0.11769 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.11815 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.06315 0.00000 0.00000 0.00000
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82 22G-3 -0.13345 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 -0.02233 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.00114
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87 23H-1 0.00000 0.00000 0.00000 -0.00464 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 -0.00369
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91 23H-3 0.00000 0.00000 0.00000 -0.00501 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 -0.00824
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95 23H-5 0.00000 0.00000 0.00000 -0.00673 0.00000
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46 47 48 49 50
|
|
V V V V V
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Eigenvalues -- 2.85456 2.87426 2.87426 2.90617 2.90617
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1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
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8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PZ -0.00181 0.00000 0.00000 0.00000 0.00000
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11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PZ 0.00755 0.00000 0.00000 0.00000 0.00000
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14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PZ 0.02320 0.00000 0.00000 0.00000 0.00000
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17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PZ -0.01572 0.00000 0.00000 0.00000 0.00000
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20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12PZ 0.00784 0.00000 0.00000 0.00000 0.00000
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23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
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25 13PZ -0.00428 0.00000 0.00000 0.00000 0.00000
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26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 -0.63103 0.00000 0.00000 -0.81168 0.00000
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47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.99410
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48 18F-1 0.00000 -0.81351 0.00000 0.00000 0.00000
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49 18F+2 -0.81466 0.00000 0.00000 0.62872 0.00000
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50 18F-2 0.00000 0.00000 -1.02901 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.25668
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52 18F-3 0.00000 0.63014 0.00000 0.00000 0.00000
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53 19F 0 1.05033 0.00000 0.00000 1.35600 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 1.66076
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55 19F-1 0.00000 1.35597 0.00000 0.00000 0.00000
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56 19F+2 1.35597 0.00000 0.00000 -1.05035 0.00000
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57 19F-2 0.00000 0.00000 1.71519 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 -0.42881
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59 19F-3 0.00000 -1.05033 0.00000 0.00000 0.00000
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60 20F 0 -0.12546 0.00000 0.00000 -0.16269 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.19925
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62 20F-1 0.00000 -0.16219 0.00000 0.00000 0.00000
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63 20F+2 -0.16197 0.00000 0.00000 0.12602 0.00000
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64 20F-2 0.00000 0.00000 -0.20516 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.05145
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66 20F-3 0.00000 0.12564 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 -0.00440 0.00000 0.00000 -0.00266 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.00206
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87 23H-1 0.00000 -0.00504 0.00000 0.00000 0.00000
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88 23H+2 -0.00602 0.00000 0.00000 -0.00156 0.00000
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89 23H-2 0.00000 0.00000 -0.00381 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 -0.00414
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91 23H-3 0.00000 -0.00233 0.00000 0.00000 0.00000
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92 23H+4 -0.00521 0.00000 0.00000 0.00405 0.00000
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93 23H-4 0.00000 0.00000 -0.00660 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00213
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|
95 23H-5 0.00000 0.00522 0.00000 0.00000 0.00000
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|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 3.96536 3.97738 3.97738 4.01254 4.01254
|
|
1 1 Cl 1S 0.00216 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00226 0.00000 0.00000 0.00000 0.00000
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|
3 3S 0.02818 0.00000 0.00000 0.00000 0.00000
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|
4 4S 0.07449 0.00000 0.00000 0.00000 0.00000
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|
5 5S -0.10738 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.08365 0.00000 0.00000 0.00000 0.00000
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7 7S -0.02782 0.00000 0.00000 0.00000 0.00000
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8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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26 14D 0 -0.34461 0.00000 0.00000 -0.59561 0.00000
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27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.68776
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28 14D-1 0.00000 -0.68892 0.00000 0.00000 0.00000
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29 14D+2 -0.59688 0.00000 0.00000 0.34388 0.00000
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|
30 14D-2 0.00000 0.00000 -0.68892 0.00000 0.00000
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31 15D 0 0.84486 0.00000 0.00000 1.46232 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 1.68854
|
|
33 15D-1 0.00000 1.68960 0.00000 0.00000 0.00000
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34 15D+2 1.46334 0.00000 0.00000 -0.84427 0.00000
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35 15D-2 0.00000 0.00000 1.68960 0.00000 0.00000
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36 16D 0 -0.70502 0.00000 0.00000 -1.21941 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 -1.40805
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38 16D-1 0.00000 -1.40965 0.00000 0.00000 0.00000
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39 16D+2 -1.22113 0.00000 0.00000 0.70402 0.00000
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|
40 16D-2 0.00000 0.00000 -1.40965 0.00000 0.00000
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|
41 17D 0 -0.05917 0.00000 0.00000 -0.10389 0.00000
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|
42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.11997
|
|
43 17D-1 0.00000 -0.11871 0.00000 0.00000 0.00000
|
|
44 17D+2 -0.10249 0.00000 0.00000 0.05998 0.00000
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|
45 17D-2 0.00000 0.00000 -0.11871 0.00000 0.00000
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46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00368 0.00000 0.00000 0.00343 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00217
|
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69 21G-1 0.00000 0.00666 0.00000 0.00000 0.00000
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70 21G+2 0.00548 0.00000 0.00000 0.00307 0.00000
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|
71 21G-2 0.00000 0.00000 0.00314 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00574
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73 21G-3 0.00000 0.00587 0.00000 0.00000 0.00000
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74 21G+4 0.00725 0.00000 0.00000 -0.00406 0.00000
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75 21G-4 0.00000 0.00000 0.00831 0.00000 0.00000
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76 22G 0 -0.00017 0.00000 0.00000 -0.00015 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.00009
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78 22G-1 0.00000 -0.00030 0.00000 0.00000 0.00000
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79 22G+2 -0.00026 0.00000 0.00000 -0.00013 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.00014 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 -0.00024
|
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82 22G-3 0.00000 -0.00027 0.00000 0.00000 0.00000
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83 22G+4 -0.00034 0.00000 0.00000 0.00017 0.00000
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84 22G-4 0.00000 0.00000 -0.00038 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 4.27925 4.32725 4.32725 6.14231 6.14504
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
8 8PX 0.00000 0.13110 0.00000 0.00000 0.00004
|
|
9 8PY 0.13108 0.00000 0.00000 0.00006 0.00000
|
|
10 8PZ 0.00000 0.00000 0.13110 0.00000 0.00000
|
|
11 9PX 0.00000 -0.63685 0.00000 0.00000 -0.00013
|
|
12 9PY -0.63970 0.00000 0.00000 -0.00020 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.63685 0.00000 0.00000
|
|
14 10PX 0.00000 -2.72455 0.00000 0.00000 -0.00058
|
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15 10PY -2.72507 0.00000 0.00000 -0.00077 0.00000
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|
16 10PZ 0.00000 0.00000 -2.72455 0.00000 0.00000
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|
17 11PX 0.00000 3.32259 0.00000 0.00000 0.00060
|
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18 11PY 3.31940 0.00000 0.00000 0.00073 0.00000
|
|
19 11PZ 0.00000 0.00000 3.32259 0.00000 0.00000
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|
20 12PX 0.00000 -1.86842 0.00000 0.00000 -0.00024
|
|
21 12PY -1.86818 0.00000 0.00000 -0.00035 0.00000
|
|
22 12PZ 0.00000 0.00000 -1.86842 0.00000 0.00000
|
|
23 13PX 0.00000 0.55954 0.00000 0.00000 0.00006
|
|
24 13PY 0.56065 0.00000 0.00000 0.00006 0.00000
|
|
25 13PZ 0.00000 0.00000 0.55954 0.00000 0.00000
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|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 0.00000 0.00000 -0.00210 0.00000 0.00000
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47 18F+1 0.00000 -0.00086 0.00000 0.00000 -0.00530
|
|
48 18F-1 -0.00268 0.00000 0.00000 -0.01398 0.00000
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|
49 18F+2 0.00000 0.00000 -0.00271 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 -0.00332 0.00000 0.00000 -0.02051
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52 18F-3 -0.00347 0.00000 0.00000 -0.01804 0.00000
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53 19F 0 0.00000 0.00000 0.00054 0.00000 0.00000
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54 19F+1 0.00000 0.00022 0.00000 0.00000 0.01358
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55 19F-1 0.00086 0.00000 0.00000 0.03585 0.00000
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56 19F+2 0.00000 0.00000 0.00070 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00086 0.00000 0.00000 0.05259
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59 19F-3 0.00111 0.00000 0.00000 0.04628 0.00000
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60 20F 0 0.00000 0.00000 0.00697 0.00000 0.00000
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61 20F+1 0.00000 0.00285 0.00000 0.00000 -0.01006
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62 20F-1 0.00847 0.00000 0.00000 -0.02673 0.00000
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63 20F+2 0.00000 0.00000 0.00900 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.01103 0.00000 0.00000 -0.03895
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66 20F-3 0.01093 0.00000 0.00000 -0.03451 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 -0.00006 0.00000 0.00000
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86 23H+1 0.00000 -0.00002 0.00000 0.00000 0.12496
|
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87 23H-1 -0.00008 0.00000 0.00000 0.48396 0.00000
|
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88 23H+2 0.00000 0.00000 -0.00009 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 -0.00005 0.00000 0.00000 0.40493
|
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91 23H-3 -0.00009 0.00000 0.00000 0.52274 0.00000
|
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92 23H+4 0.00000 0.00000 -0.00008 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 -0.00012 0.00000 0.00000 0.90545
|
|
95 23H-5 -0.00012 0.00000 0.00000 0.70132 0.00000
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|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 6.14504 6.15321 6.15321 6.16679 6.16679
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
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8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PZ 0.00004 0.00000 0.00000 0.00000 0.00000
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11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PZ -0.00013 0.00000 0.00000 0.00000 0.00000
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14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PZ -0.00058 0.00000 0.00000 0.00000 0.00000
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17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PZ 0.00060 0.00000 0.00000 0.00000 0.00000
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20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12PZ -0.00024 0.00000 0.00000 0.00000 0.00000
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23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
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25 13PZ 0.00006 0.00000 0.00000 0.00000 0.00000
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26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 -0.01297 0.00000 0.00000 0.00000 0.00803
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47 18F+1 0.00000 0.00000 0.00000 -0.00983 0.00000
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48 18F-1 0.00000 0.01318 0.00000 0.00000 0.00000
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49 18F+2 -0.01674 0.00000 0.00000 0.00000 -0.00622
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50 18F-2 0.00000 0.00000 -0.01667 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00254 0.00000
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|
52 18F-3 0.00000 -0.01021 0.00000 0.00000 0.00000
|
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53 19F 0 0.03326 0.00000 0.00000 0.00000 -0.02056
|
|
54 19F+1 0.00000 0.00000 0.00000 0.02518 0.00000
|
|
55 19F-1 0.00000 -0.03377 0.00000 0.00000 0.00000
|
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56 19F+2 0.04294 0.00000 0.00000 0.00000 0.01592
|
|
57 19F-2 0.00000 0.00000 0.04272 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 -0.00650 0.00000
|
|
59 19F-3 0.00000 0.02616 0.00000 0.00000 0.00000
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|
60 20F 0 -0.02464 0.00000 0.00000 0.00000 0.01445
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.01769 0.00000
|
|
62 20F-1 0.00000 0.02452 0.00000 0.00000 0.00000
|
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63 20F+2 -0.03180 0.00000 0.00000 0.00000 -0.01119
|
|
64 20F-2 0.00000 0.00000 -0.03101 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00457 0.00000
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66 20F-3 0.00000 -0.01899 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.48398 0.00000 0.00000 0.00000 -0.52288
|
|
86 23H+1 0.00000 0.00000 0.00000 0.40502 0.00000
|
|
87 23H-1 0.00000 -0.66132 0.00000 0.00000 0.00000
|
|
88 23H+2 0.66125 0.00000 0.00000 0.00000 -0.30617
|
|
89 23H-2 0.00000 0.00000 0.49991 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.81245 0.00000
|
|
91 23H-3 0.00000 -0.30613 0.00000 0.00000 0.00000
|
|
92 23H+4 0.57266 0.00000 0.00000 0.00000 0.79544
|
|
93 23H-4 0.00000 0.00000 0.86587 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.41924 0.00000
|
|
95 23H-5 0.00000 0.68453 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 6.18572 6.18572 6.20998 6.20998 6.24501
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00202
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.00606
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.02421
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.02104
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 -0.00808
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00148
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.42828
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.55291
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 1.10927
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 1.43206
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 -1.07593
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 -1.38902
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.70156 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.90571 0.00000
|
|
87 23H-1 -0.57282 0.00000 0.00000 0.00000 -0.01161
|
|
88 23H+2 0.00000 0.00000 -0.68465 0.00000 0.00000
|
|
89 23H-2 0.00000 0.86603 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.41926 0.00000
|
|
91 23H-3 0.79550 0.00000 0.00000 0.00000 -0.01254
|
|
92 23H+4 0.00000 0.00000 0.19764 0.00000 0.00000
|
|
93 23H-4 0.00000 -0.50000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.06250 0.00000
|
|
95 23H-5 -0.19764 0.00000 0.00000 0.00000 -0.01682
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 6.25136 6.25136 6.27038 6.27038 6.30201
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00159 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00159 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 -0.00475 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ -0.00475 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -0.01977 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ -0.01977 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.01780 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.01780 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 -0.00634 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ -0.00634 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00136 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00136 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 -0.42819 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.17481 0.00000 0.00000 -0.67560
|
|
48 18F-1 0.00000 0.00000 -0.55237 0.00000 0.00000
|
|
49 18F+2 -0.55279 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 -0.69870 0.00000
|
|
51 18F+3 0.00000 -0.67702 0.00000 0.00000 0.17444
|
|
52 18F-3 0.00000 0.00000 0.42786 0.00000 0.00000
|
|
53 19F 0 1.10920 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.45283 0.00000 0.00000 1.75267
|
|
55 19F-1 0.00000 0.00000 1.43169 0.00000 0.00000
|
|
56 19F+2 1.43197 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 1.81096 0.00000
|
|
58 19F+3 0.00000 1.75380 0.00000 0.00000 -0.45254
|
|
59 19F-3 0.00000 0.00000 -1.10898 0.00000 0.00000
|
|
60 20F 0 -1.07598 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.43927 0.00000 0.00000 -1.70141
|
|
62 20F-1 0.00000 0.00000 -1.38919 0.00000 0.00000
|
|
63 20F+2 -1.38908 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 -1.75720 0.00000
|
|
65 20F+3 0.00000 -1.70127 0.00000 0.00000 0.43930
|
|
66 20F-3 0.00000 0.00000 1.07606 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.01069 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.00276 0.00000 0.00000 -0.00403
|
|
87 23H-1 0.00000 0.00000 -0.01122 0.00000 0.00000
|
|
88 23H+2 -0.01460 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 -0.00848 0.00000
|
|
90 23H+3 0.00000 -0.00894 0.00000 0.00000 -0.00808
|
|
91 23H-3 0.00000 0.00000 -0.00519 0.00000 0.00000
|
|
92 23H+4 -0.01265 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 -0.01469 0.00000
|
|
94 23H+5 0.00000 -0.02000 0.00000 0.00000 0.00417
|
|
95 23H-5 0.00000 0.00000 0.01162 0.00000 0.00000
|
|
76 77 78 79 80
|
|
V V (T2G)--V V V
|
|
Eigenvalues -- 6.30201 6.49076 6.91974 6.92396 6.92396
|
|
1 1 Cl 1S 0.00000 0.29317 0.00004 0.00000 0.00000
|
|
2 2S 0.00000 -0.00882 0.00001 0.00000 0.00000
|
|
3 3S 0.00000 3.59482 0.00047 0.00000 0.00000
|
|
4 4S 0.00000 7.77410 0.00102 0.00000 0.00000
|
|
5 5S 0.00000 -7.43373 -0.00101 0.00000 0.00000
|
|
6 6S 0.00000 4.08846 0.00057 0.00000 0.00000
|
|
7 7S 0.00000 -1.11672 -0.00016 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00383 -0.00247 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00450
|
|
29 14D+2 0.00000 0.00663 -0.00427 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 -0.00450 0.00000
|
|
31 15D 0 0.00000 -0.00836 0.00486 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00885
|
|
34 15D+2 0.00000 -0.01449 0.00841 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00885 0.00000
|
|
36 16D 0 0.00000 0.00718 -0.00318 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.00579
|
|
39 16D+2 0.00000 0.01244 -0.00551 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.00579 0.00000
|
|
41 17D 0 0.00000 -0.00151 0.00380 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00692
|
|
44 17D+2 0.00000 -0.00261 0.00658 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00692 0.00000
|
|
46 18F 0 -0.55163 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.42729 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 1.43105 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 -1.10848 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 -1.38919 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 1.07606 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00002 -0.23862 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 -0.47717
|
|
70 21G+2 0.00000 0.00003 -0.35571 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 -0.22494 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 -0.42082
|
|
74 21G+4 0.00000 0.00004 -0.47056 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 -0.59514 0.00000
|
|
76 22G 0 0.00000 -0.00005 0.47170 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.94339
|
|
79 22G+2 0.00000 -0.00008 0.70316 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.44472 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.83199
|
|
83 22G+4 0.00000 -0.00011 0.93020 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 1.17661 0.00000
|
|
85 23H 0 -0.00520 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 -0.00304 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00791 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
(T2G)--V V V V (T2G)--V
|
|
Eigenvalues -- 6.93658 6.93658 6.95747 6.95747 6.98648
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00275 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -0.00317 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 -0.00159 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.00538 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00621 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00311 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00351 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.00406 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 -0.00203 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.00421 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00486 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00243 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.35552 0.00000 0.00000 0.00000 -0.46954
|
|
68 21G+1 0.00000 -0.22485 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.42037 0.00000 0.00000
|
|
70 21G+2 0.31799 0.00000 0.00000 0.00000 0.41997
|
|
71 21G-2 0.00000 0.00000 0.00000 -0.59450 0.00000
|
|
72 21G+3 0.00000 -0.59490 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.47666 0.00000 0.00000
|
|
74 21G+4 -0.42065 0.00000 0.00000 0.00000 -0.07937
|
|
75 21G-4 0.00000 0.00000 0.00000 0.22470 0.00000
|
|
76 22G 0 -0.70314 0.00000 0.00000 0.00000 0.93005
|
|
77 22G+1 0.00000 0.44471 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 -0.83193 0.00000 0.00000
|
|
79 22G+2 -0.62891 0.00000 0.00000 0.00000 -0.83187
|
|
80 22G-2 0.00000 0.00000 0.00000 1.17653 0.00000
|
|
81 22G+3 0.00000 1.17658 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.94332 0.00000 0.00000
|
|
83 22G+4 0.83197 0.00000 0.00000 0.00000 0.15721
|
|
84 22G-4 0.00000 0.00000 0.00000 -0.44469 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
V (EG)--V (T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 6.98648 10.51879 10.52895 10.52895 10.55903
|
|
1 1 Cl 1S 0.00000 -0.00090 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.00218 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.01104 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.02363 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.02868 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -0.01957 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00566 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.18887 0.00000 0.00000 0.32707
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.37773 0.00000
|
|
29 14D+2 0.00000 0.32713 0.00000 0.00000 -0.18883
|
|
30 14D-2 0.00000 0.00000 0.37773 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.56884 0.00000 0.00000 -0.98616
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 -1.13794 0.00000
|
|
34 15D+2 0.00000 -0.98526 0.00000 0.00000 0.56936
|
|
35 15D-2 0.00000 0.00000 -1.13794 0.00000 0.00000
|
|
36 16D 0 0.00000 0.97875 0.00000 0.00000 1.69649
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 1.95787 0.00000
|
|
39 16D+2 0.00000 1.69524 0.00000 0.00000 -0.97947
|
|
40 16D-2 0.00000 0.00000 1.95787 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.80713 0.00000 0.00000 -1.39782
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -1.61421 0.00000
|
|
44 17D+2 0.00000 -1.39799 0.00000 0.00000 0.80703
|
|
45 17D-2 0.00000 0.00000 -1.61421 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 -0.00122 0.00000 0.00000 -0.00116
|
|
68 21G+1 -0.59393 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 -0.00222 0.00000
|
|
70 21G+2 0.00000 -0.00182 0.00000 0.00000 -0.00104
|
|
71 21G-2 0.00000 0.00000 -0.00105 0.00000 0.00000
|
|
72 21G+3 0.22449 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 -0.00196 0.00000
|
|
74 21G+4 0.00000 -0.00240 0.00000 0.00000 0.00138
|
|
75 21G-4 0.00000 0.00000 -0.00277 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00197 0.00000 0.00000 0.00188
|
|
77 22G+1 1.17644 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00358 0.00000
|
|
79 22G+2 0.00000 0.00293 0.00000 0.00000 0.00168
|
|
80 22G-2 0.00000 0.00000 0.00169 0.00000 0.00000
|
|
81 22G+3 -0.44465 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00316 0.00000
|
|
83 22G+4 0.00000 0.00388 0.00000 0.00000 -0.00222
|
|
84 22G-4 0.00000 0.00000 0.00447 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
(T2G)--V (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
|
Eigenvalues -- 10.55903 37.84815 37.86860 37.86860 71.04053
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.97361
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 6.65192
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 13.54768
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 11.16635
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -6.81293
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 3.27851
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 -0.88665
|
|
8 8PX 0.00000 0.00000 2.21268 0.00000 0.00000
|
|
9 8PY 0.00000 2.21284 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 2.21268 0.00000
|
|
11 9PX 0.00000 0.00000 2.42796 0.00000 0.00000
|
|
12 9PY 0.00000 2.42743 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 2.42796 0.00000
|
|
14 10PX 0.00000 0.00000 1.00780 0.00000 0.00000
|
|
15 10PY 0.00000 1.00688 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 1.00780 0.00000
|
|
17 11PX 0.00000 0.00000 -0.92040 0.00000 0.00000
|
|
18 11PY 0.00000 -0.91965 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -0.92040 0.00000
|
|
20 12PX 0.00000 0.00000 0.47906 0.00000 0.00000
|
|
21 12PY 0.00000 0.47880 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.47906 0.00000
|
|
23 13PX 0.00000 0.00000 -0.14817 0.00000 0.00000
|
|
24 13PY 0.00000 -0.14812 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.14817 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
27 14D+1 0.37767 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 -0.00030
|
|
32 15D+1 -1.13872 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00052
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00036
|
|
37 16D+1 1.95894 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
42 17D+1 -1.61406 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 -0.00035
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00016 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 -0.00025 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
55 19F-1 0.00000 -0.00030 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 -0.00032 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
59 19F-3 0.00000 -0.00039 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00025 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00032 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 -0.00074 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 -0.00195 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00119 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00314 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08488
|
|
2 2S -0.10146 0.11888
|
|
3 3S 0.19571 -0.23462 0.49878
|
|
4 4S -0.05618 0.06629 -0.14496 0.04255
|
|
5 5S 0.03526 -0.04568 0.16959 -0.05688 0.19426
|
|
6 6S 0.05165 -0.06697 0.24182 -0.08070 0.26964
|
|
7 7S 0.01636 -0.02115 0.07633 -0.02547 0.08510
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00023 -0.00030 0.00111 -0.00037 0.00125
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00040 -0.00053 0.00192 -0.00064 0.00216
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.00006 0.00007 -0.00020 0.00006 -0.00015
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 -0.00010 0.00013 -0.00034 0.00011 -0.00025
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00008 -0.00011 0.00031 -0.00010 0.00025
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00014 -0.00019 0.00053 -0.00017 0.00043
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00015 -0.00017 0.00031 -0.00009 0.00003
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00025 -0.00029 0.00054 -0.00015 0.00006
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.37438
|
|
7 7S 0.11816 0.03729
|
|
8 8PX 0.00000 0.00000 0.08156
|
|
9 8PY 0.00000 0.00000 0.00000 0.08113
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.08156
|
|
11 9PX 0.00000 0.00000 -0.21149 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.21112 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.21149
|
|
14 10PX 0.00000 0.00000 0.00866 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00968 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00866
|
|
17 11PX 0.00000 0.00000 -0.03038 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.03327 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.03038
|
|
20 12PX 0.00000 0.00000 -0.03243 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.03343 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.03243
|
|
23 13PX 0.00000 0.00000 -0.01284 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -0.01039 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.01284
|
|
26 14D 0 0.00173 0.00055 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00300 0.00095 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.00020 -0.00006 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 -0.00035 -0.00011 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00035 0.00011 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00060 0.00019 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00005 0.00002 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00009 0.00003 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
47 18F+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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51 52 53 54 55
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53 19F 0 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00004 0.00000 0.00000 0.00002
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00001 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00005 0.00000 0.00000 0.00003
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62 20F-1 0.00000 0.00002 0.00000 0.00000 0.00001
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00001 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00003 0.00000 0.00000 0.00001
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
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58 19F+3 0.00000 0.00000 0.00001
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00002 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
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61 20F+1 0.00000
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62 20F-1 0.00000 0.00001
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63 20F+2 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00001 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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66 67 68 69 70
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66 20F-3 0.00001
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67 21G 0 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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71 72 73 74 75
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|
71 21G-2 0.00000
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72 21G+3 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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76 77 78 79 80
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76 22G 0 0.00000
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77 22G+1 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
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|
81 22G+3 0.00000
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82 22G-3 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 87 88 89 90
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86 23H+1 0.00000
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87 23H-1 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 92 93 94 95
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|
91 23H-3 0.00000
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92 23H+4 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08488
|
|
2 2S -0.10146 0.11888
|
|
3 3S 0.19571 -0.23462 0.49878
|
|
4 4S -0.05618 0.06629 -0.14496 0.04255
|
|
5 5S 0.03526 -0.04568 0.16959 -0.05688 0.19426
|
|
6 6S 0.05165 -0.06697 0.24182 -0.08070 0.26964
|
|
7 7S 0.01636 -0.02115 0.07633 -0.02547 0.08510
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00023 -0.00030 0.00111 -0.00037 0.00125
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00040 -0.00053 0.00192 -0.00064 0.00216
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.00006 0.00007 -0.00020 0.00006 -0.00015
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 -0.00010 0.00013 -0.00034 0.00011 -0.00025
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00008 -0.00011 0.00031 -0.00010 0.00025
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00014 -0.00019 0.00053 -0.00017 0.00043
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00015 -0.00017 0.00031 -0.00009 0.00003
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00025 -0.00029 0.00054 -0.00015 0.00006
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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51 18F+3 0.00002
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52 18F-3 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00001 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00001 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
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56 19F+2 0.00000
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57 19F-2 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00001
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59 19F-3 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
|
|
61 20F+1 0.00000
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62 20F-1 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 20F-3 0.00000
|
|
67 21G 0 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 21G-2 0.00000
|
|
72 21G+3 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 22G 0 0.00000
|
|
77 22G+1 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 22G+3 0.00000
|
|
82 22G-3 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 23H+1 0.00000
|
|
87 23H-1 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 23H-3 0.00000
|
|
92 23H+4 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.16976
|
|
2 2S -0.03043 0.23775
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 22G 0 0.00000
|
|
77 22G+1 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 22G+3 0.00000
|
|
82 22G-3 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 23H+1 0.00000
|
|
87 23H-1 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 23H-3 0.00000
|
|
92 23H+4 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 1.99957 0.99979 0.99979 0.00000
|
|
2 2S 0.64870 0.32435 0.32435 0.00000
|
|
3 3S 1.10537 0.55268 0.55268 0.00000
|
|
4 4S 0.19491 0.09746 0.09746 0.00000
|
|
5 5S 0.61903 0.30952 0.30952 0.00000
|
|
6 6S 1.10429 0.55215 0.55215 0.00000
|
|
7 7S 0.32806 0.16403 0.16403 0.00000
|
|
8 8PX 0.52451 0.26225 0.26225 0.00000
|
|
9 8PY 0.51660 0.26130 0.25530 0.00599
|
|
10 8PZ 0.52451 0.26225 0.26225 0.00000
|
|
11 9PX 1.41805 0.70903 0.70903 0.00000
|
|
12 9PY 1.41110 0.70883 0.70228 0.00655
|
|
13 9PZ 1.41805 0.70903 0.70903 0.00000
|
|
14 10PX 0.23755 0.11878 0.11878 0.00000
|
|
15 10PY 0.16321 0.12095 0.04226 0.07868
|
|
16 10PZ 0.23755 0.11878 0.11878 0.00000
|
|
17 11PX 0.73704 0.36852 0.36852 0.00000
|
|
18 11PY 0.39220 0.39230 -0.00010 0.39240
|
|
19 11PZ 0.73704 0.36852 0.36852 0.00000
|
|
20 12PX 0.83806 0.41903 0.41903 0.00000
|
|
21 12PY 0.42376 0.42348 0.00028 0.42321
|
|
22 12PZ 0.83806 0.41903 0.41903 0.00000
|
|
23 13PX 0.24468 0.12234 0.12234 0.00000
|
|
24 13PY 0.09274 0.09276 -0.00002 0.09278
|
|
25 13PZ 0.24468 0.12234 0.12234 0.00000
|
|
26 14D 0 0.00002 0.00001 0.00001 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00005 0.00002 0.00002 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00002 0.00001 0.00001 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00007 0.00007 0.00000 0.00007
|
|
49 18F+2 0.00004 0.00002 0.00002 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00006 0.00003 0.00003 0.00000
|
|
52 18F-3 0.00012 0.00012 0.00000 0.00012
|
|
53 19F 0 0.00001 0.00001 0.00001 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00005 0.00005 0.00000 0.00005
|
|
56 19F+2 0.00002 0.00001 0.00001 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00003 0.00002 0.00002 0.00000
|
|
59 19F-3 0.00009 0.00009 0.00000 0.00009
|
|
60 20F 0 0.00001 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00002 0.00002 0.00000 0.00002
|
|
63 20F+2 0.00001 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00001 0.00001 0.00001 0.00000
|
|
66 20F-3 0.00003 0.00003 0.00000 0.00003
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Cl 17.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Cl 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Cl 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Cl 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 27.6306
|
|
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= -13.1162 YY= -10.9316 ZZ= -13.1162
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7282 YY= 1.4564 ZZ= -0.7282
|
|
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= -15.3517 YYYY= -10.8681 ZZZZ= -15.3517 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.3699 XXZZ= -5.1172 YYZZ= -4.3699
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.094351990321D+03 KE= 4.594838147626D+02
|
|
Symmetry AG KE= 3.240832365594D+02
|
|
Symmetry B1G KE= 5.493025187527D-37
|
|
Symmetry B2G KE=-2.734371587259D-53
|
|
Symmetry B3G KE= 5.493025187527D-37
|
|
Symmetry AU KE= 2.384655198959D-36
|
|
Symmetry B1U KE= 4.591427480545D+01
|
|
Symmetry B2U KE= 4.357202859228D+01
|
|
Symmetry B3U KE= 4.591427480545D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -104.889458 137.137201
|
|
2 (A1G)--O -10.612570 21.798440
|
|
3 (T1U)--O -8.097020 20.675282
|
|
4 (T1U)--O -8.073749 20.675282
|
|
5 (T1U)--O -8.073749 20.591545
|
|
6 (A1G)--O -1.131586 3.105978
|
|
7 O -0.569358 2.281855
|
|
8 O -0.506641 2.281855
|
|
9 O -0.506641 2.388939
|
|
10 V 0.262137 0.703935
|
|
11 V 0.280618 0.768358
|
|
12 V 0.280618 0.768358
|
|
13 V 0.301827 1.151512
|
|
14 V 0.449785 1.088209
|
|
15 V 0.463202 1.085724
|
|
16 V 0.463202 1.085724
|
|
17 V 0.494853 1.082905
|
|
18 V 0.494853 1.082905
|
|
19 V 1.114848 1.299572
|
|
20 V 1.119355 1.291047
|
|
21 V 1.119355 1.291047
|
|
22 (A2U)--V 1.131847 1.283652
|
|
23 V 1.131847 1.283652
|
|
24 V 1.151125 1.282864
|
|
25 V 1.151125 1.282864
|
|
26 V 1.237926 3.116090
|
|
27 V 1.278953 3.162298
|
|
28 V 1.278953 3.162298
|
|
29 V 1.376681 3.010108
|
|
30 (T2G)--V 1.389774 3.012589
|
|
31 (T2G)--V 1.389774 3.012589
|
|
32 (T2G)--V 1.425871 3.016769
|
|
33 V 1.425871 3.016769
|
|
34 V 1.715120 4.372429
|
|
35 V 2.615565 2.892298
|
|
36 V 2.618807 2.892184
|
|
37 V 2.618807 2.892184
|
|
38 V 2.628480 2.891892
|
|
39 V 2.628480 2.891892
|
|
40 V 2.644442 2.891550
|
|
41 V 2.644442 2.891550
|
|
42 V 2.666501 2.891317
|
|
43 V 2.666501 2.891317
|
|
44 V 2.847967 3.555692
|
|
45 V 2.854557 3.554664
|
|
46 V 2.854557 3.554664
|
|
47 V 2.874258 3.553622
|
|
48 V 2.874258 3.553622
|
|
49 V 2.906167 3.553744
|
|
50 V 2.906167 3.553744
|
|
51 V 3.965356 7.214613
|
|
52 V 3.977376 7.215706
|
|
53 V 3.977376 7.215706
|
|
54 V 4.012537 7.219998
|
|
55 V 4.012537 7.219998
|
|
56 V 4.279246 11.868135
|
|
57 V 4.327253 11.819432
|
|
58 V 4.327253 11.819432
|
|
59 V 6.142309 6.844695
|
|
60 V 6.145039 6.844639
|
|
61 V 6.145039 6.844639
|
|
62 V 6.153211 6.844534
|
|
63 V 6.153211 6.844534
|
|
64 V 6.166788 6.844481
|
|
65 V 6.166788 6.844481
|
|
66 V 6.185723 6.844500
|
|
67 V 6.185723 6.844500
|
|
68 V 6.209980 6.844500
|
|
69 V 6.209980 6.844500
|
|
70 V 6.245009 8.328698
|
|
71 V 6.251358 8.328718
|
|
72 V 6.251358 8.328718
|
|
73 V 6.270383 8.328967
|
|
74 V 6.270383 8.328967
|
|
75 V 6.302006 8.329684
|
|
76 V 6.302006 8.329684
|
|
77 V 6.490755 21.013484
|
|
78 (T2G)--V 6.919735 8.338125
|
|
79 V 6.923956 8.338140
|
|
80 V 6.923956 8.338140
|
|
81 (T2G)--V 6.936575 8.338196
|
|
82 V 6.936575 8.338196
|
|
83 V 6.957471 8.338320
|
|
84 V 6.957471 8.338320
|
|
85 (T2G)--V 6.986476 8.338553
|
|
86 V 6.986476 8.338553
|
|
87 (EG)--V 10.518789 17.708559
|
|
88 (T2G)--V 10.528946 17.706773
|
|
89 (T2G)--V 10.528946 17.706773
|
|
90 (EG)--V 10.559030 17.701356
|
|
91 (T2G)--V 10.559030 17.701356
|
|
92 (T1U)--V 37.848152 102.075368
|
|
93 (T1U)--V 37.868603 102.046375
|
|
94 (T1U)--V 37.868603 102.046375
|
|
95 (A1G)--V 71.040530 117.168508
|
|
Total kinetic energy from orbitals= 4.618727535683D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -2.783486 5.566972 -2.783486
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 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 -2.7835 -145.681 -51.983 -48.594 1.0000 0.0000 0.0000
|
|
1 Cl(35) Bbb -2.7835 -145.681 -51.983 -48.594 0.0000 0.0000 1.0000
|
|
Bcc 5.5670 291.362 103.965 97.188 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Apr 9 17:54:35 2019, MaxMem= 13421772800 cpu: 13.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-1\SP\ROCCSD(T)-FC\CC-pV5Z\Cl1(2)\LOOS\09-Apr-2019\0
|
|
\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,2\Cl\\Version=ES64L-G09
|
|
RevD.01\HF=-459.4837789\MP2=-459.6731098\MP3=-459.6924425\PUHF=-459.48
|
|
37789\PMP2-0=-459.6731098\MP4SDQ=-459.6923919\CCSD=-459.6920311\CCSD(T
|
|
)=-459.6998735\RMSD=6.006e-09\PG=OH [O(Cl1)]\\@
|
|
|
|
|
|
... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM
|
|
TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS,
|
|
BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED.
|
|
|
|
-- HENRY EYRING, 1945
|
|
Job cpu time: 0 days 2 hours 23 minutes 18.9 seconds.
|
|
File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 17:54:35 2019.
|