6304 lines
419 KiB
Plaintext
6304 lines
419 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Cl2.inp
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Output=Cl2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-122423.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 122424.
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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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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 01:34:10 2019, MaxMem= 13421772800 cpu: 3.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Cl
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Cl 1 R
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Variables:
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R 2.01648
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 35 35
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AtmWgt= 34.9688527 34.9688527
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= -8.1650000 -8.1650000
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NMagM= 0.8218740 0.8218740
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AtZNuc= 17.0000000 17.0000000
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Leave Link 101 at Fri Apr 5 01:34:10 2019, MaxMem= 13421772800 cpu: 1.6
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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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2 17 0 0.000000 0.000000 2.016482
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---------------------------------------------------------------------
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Stoichiometry Cl2
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Framework group D*H[C*(Cl.Cl)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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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 1.008241
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2 17 0 0.000000 0.000000 -1.008241
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842
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Leave Link 202 at Fri Apr 5 01:34:10 2019, MaxMem= 13421772800 cpu: 0.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 26 primitive shells out of 128 were deleted.
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AO basis set (Overlap normalization):
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Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714
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0.4561000000D+06 0.4932294768D-04
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0.6833000000D+05 0.3832079673D-03
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0.1555000000D+05 0.2009478156D-02
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0.4405000000D+04 0.8389501239D-02
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0.1439000000D+04 0.2948439505D-01
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0.5204000000D+03 0.8787599479D-01
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0.2031000000D+03 0.2115897588D+00
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0.8396000000D+02 0.3656115543D+00
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0.3620000000D+02 0.3412463497D+00
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0.1583000000D+02 0.1021625703D+00
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0.6334000000D+01 0.2142499488D-02
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Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.905299592714
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0.4405000000D+04 -0.2217479249D-05
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0.1439000000D+04 -0.1711897081D-03
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0.5204000000D+03 -0.1279228461D-02
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0.2031000000D+03 -0.9329562653D-02
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0.8396000000D+02 -0.3989100624D-01
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0.3620000000D+02 -0.1055360847D+00
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0.1583000000D+02 0.9362024461D-02
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0.6334000000D+01 0.5105111402D+00
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0.2694000000D+01 0.5731507365D+00
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Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.905299592714
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0.1439000000D+04 0.4039492452D-05
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0.2031000000D+03 0.2124817652D-03
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0.8396000000D+02 0.8594844525D-03
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0.3620000000D+02 0.4632481592D-02
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0.1583000000D+02 0.4473434898D-03
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0.6334000000D+01 -0.7384382448D-01
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0.2694000000D+01 -0.3622719942D+00
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0.4313000000D+00 0.1166203372D+01
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Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.905299592714
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0.9768000000D+00 0.1000000000D+01
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Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.905299592714
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0.1625000000D+00 0.1000000000D+01
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Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.905299592714
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0.5910000000D-01 0.1000000000D+01
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Atom Cl1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 1.905299592714
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0.6633000000D+03 0.2472064025D-02
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0.1568000000D+03 0.1975502338D-01
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0.4998000000D+02 0.9099173548D-01
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0.1842000000D+02 0.2631878341D+00
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0.7240000000D+01 0.4490780732D+00
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0.2922000000D+01 0.3601830723D+00
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Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 1.905299592714
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0.1568000000D+03 0.3034278089D-04
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0.4998000000D+02 -0.1224758259D-02
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0.1842000000D+02 -0.6014297716D-02
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0.7240000000D+01 -0.2764013227D-01
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0.2922000000D+01 0.4351056122D-03
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0.3818000000D+00 0.1003072725D+01
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Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.905299592714
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0.1022000000D+01 0.1000000000D+01
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Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.905299592714
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0.1301000000D+00 0.1000000000D+01
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Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.905299592714
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0.4190000000D-01 0.1000000000D+01
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Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.905299592714
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0.1046000000D+01 0.1000000000D+01
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Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.905299592714
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0.3440000000D+00 0.1000000000D+01
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Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.905299592714
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0.1350000000D+00 0.1000000000D+01
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Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 1.905299592714
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0.7060000000D+00 0.1000000000D+01
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Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 1.905299592714
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0.3120000000D+00 0.1000000000D+01
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Atom Cl2 Shell 17 S 11 bf 51 - 51 0.000000000000 0.000000000000 -1.905299592714
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0.4561000000D+06 0.4932294768D-04
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0.6833000000D+05 0.3832079673D-03
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0.1555000000D+05 0.2009478156D-02
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0.4405000000D+04 0.8389501239D-02
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0.1439000000D+04 0.2948439505D-01
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0.5204000000D+03 0.8787599479D-01
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0.2031000000D+03 0.2115897588D+00
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0.8396000000D+02 0.3656115543D+00
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0.3620000000D+02 0.3412463497D+00
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0.1583000000D+02 0.1021625703D+00
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0.6334000000D+01 0.2142499488D-02
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Atom Cl2 Shell 18 S 9 bf 52 - 52 0.000000000000 0.000000000000 -1.905299592714
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0.4405000000D+04 -0.2217479249D-05
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0.1439000000D+04 -0.1711897081D-03
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0.5204000000D+03 -0.1279228461D-02
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0.2031000000D+03 -0.9329562653D-02
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0.8396000000D+02 -0.3989100624D-01
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0.3620000000D+02 -0.1055360847D+00
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0.1583000000D+02 0.9362024461D-02
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0.6334000000D+01 0.5105111402D+00
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0.2694000000D+01 0.5731507365D+00
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Atom Cl2 Shell 19 S 8 bf 53 - 53 0.000000000000 0.000000000000 -1.905299592714
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0.1439000000D+04 0.4039492452D-05
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0.2031000000D+03 0.2124817652D-03
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0.8396000000D+02 0.8594844525D-03
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0.3620000000D+02 0.4632481592D-02
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0.1583000000D+02 0.4473434898D-03
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0.6334000000D+01 -0.7384382448D-01
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0.2694000000D+01 -0.3622719942D+00
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0.4313000000D+00 0.1166203372D+01
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Atom Cl2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -1.905299592714
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0.9768000000D+00 0.1000000000D+01
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Atom Cl2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -1.905299592714
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0.1625000000D+00 0.1000000000D+01
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Atom Cl2 Shell 22 S 1 bf 56 - 56 0.000000000000 0.000000000000 -1.905299592714
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0.5910000000D-01 0.1000000000D+01
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Atom Cl2 Shell 23 P 6 bf 57 - 59 0.000000000000 0.000000000000 -1.905299592714
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0.6633000000D+03 0.2472064025D-02
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0.1568000000D+03 0.1975502338D-01
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0.4998000000D+02 0.9099173548D-01
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0.1842000000D+02 0.2631878341D+00
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0.7240000000D+01 0.4490780732D+00
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0.2922000000D+01 0.3601830723D+00
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Atom Cl2 Shell 24 P 6 bf 60 - 62 0.000000000000 0.000000000000 -1.905299592714
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0.1568000000D+03 0.3034278089D-04
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0.4998000000D+02 -0.1224758259D-02
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0.1842000000D+02 -0.6014297716D-02
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0.7240000000D+01 -0.2764013227D-01
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0.2922000000D+01 0.4351056122D-03
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0.3818000000D+00 0.1003072725D+01
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Atom Cl2 Shell 25 P 1 bf 63 - 65 0.000000000000 0.000000000000 -1.905299592714
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0.1022000000D+01 0.1000000000D+01
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Atom Cl2 Shell 26 P 1 bf 66 - 68 0.000000000000 0.000000000000 -1.905299592714
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0.1301000000D+00 0.1000000000D+01
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Atom Cl2 Shell 27 P 1 bf 69 - 71 0.000000000000 0.000000000000 -1.905299592714
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0.4190000000D-01 0.1000000000D+01
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Atom Cl2 Shell 28 D 1 bf 72 - 76 0.000000000000 0.000000000000 -1.905299592714
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0.1046000000D+01 0.1000000000D+01
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Atom Cl2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 -1.905299592714
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0.3440000000D+00 0.1000000000D+01
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Atom Cl2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 -1.905299592714
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0.1350000000D+00 0.1000000000D+01
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Atom Cl2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 -1.905299592714
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0.7060000000D+00 0.1000000000D+01
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Atom Cl2 Shell 32 F 1 bf 94 - 100 0.000000000000 0.000000000000 -1.905299592714
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0.3120000000D+00 0.1000000000D+01
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There are 26 symmetry adapted cartesian basis functions of AG symmetry.
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There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 14 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 14 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 5 symmetry adapted cartesian basis functions of AU symmetry.
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There are 26 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 14 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 14 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 5 symmetry adapted basis functions of B1G symmetry.
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There are 12 symmetry adapted basis functions of B2G symmetry.
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There are 12 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 21 symmetry adapted basis functions of B1U symmetry.
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There are 12 symmetry adapted basis functions of B2U symmetry.
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There are 12 symmetry adapted basis functions of B3U symmetry.
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100 basis functions, 228 primitive gaussians, 118 cartesian basis functions
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17 alpha electrons 17 beta electrons
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nuclear repulsion energy 75.8410911085 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 01:34:10 2019, MaxMem= 13421772800 cpu: 2.1
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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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One-electron integral symmetry used in STVInt
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NBasis= 100 RedAO= T EigKep= 6.94D-04 NBF= 21 5 12 12 5 21 12 12
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NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 12 12 5 21 12 12
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Leave Link 302 at Fri Apr 5 01:34:11 2019, MaxMem= 13421772800 cpu: 5.6
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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 Fri Apr 5 01:34:11 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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.
|
|
Harris En= -918.107970441638
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
|
|
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
|
|
(DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU)
|
|
(SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG)
|
|
(SGU) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGG)
|
|
(DLTU) (DLTU) (PIG) (PIG) (SGU) (DLTG) (DLTG)
|
|
(PHIU) (PHIU) (PHIG) (PHIG) (PIU) (PIU) (SGU)
|
|
(DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG)
|
|
(SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (PIU)
|
|
(PIU) (SGG) (SGG) (PIG) (PIG) (?A) (?A) (SGG)
|
|
(?A) (?A) (DLTG) (DLTG) (PHIG) (PHIG) (DLTU) (DLTU)
|
|
(SGU) (PIG) (PIG) (SGU) (SGG) (SGU)
|
|
The electronic state of the initial guess is 1-SGG.
|
|
Leave Link 401 at Fri Apr 5 01:34:11 2019, MaxMem= 13421772800 cpu: 7.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=14853162.
|
|
IVT= 64350 IEndB= 64350 NGot= 13421772800 MDV= 13418419357
|
|
LenX= 13418419357 LenY= 13418404992
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -918.947757085144
|
|
DIIS: error= 5.91D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -918.947757085144 IErMin= 1 ErrMin= 5.91D-02
|
|
ErrMax= 5.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-01 BMatP= 2.68D-01
|
|
IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
GapD= 0.462 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.69D-03 MaxDP=6.97D-02 OVMax= 5.37D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -918.997067185637 Delta-E= -0.049310100493 Rises=F Damp=F
|
|
DIIS: error= 6.10D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -918.997067185637 IErMin= 2 ErrMin= 6.10D-03
|
|
ErrMax= 6.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 2.68D-01
|
|
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.10D-02
|
|
Coeff-Com: 0.272D-01 0.973D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.256D-01 0.974D+00
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=4.39D-04 MaxDP=6.19D-03 DE=-4.93D-02 OVMax= 1.71D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -918.999289243448 Delta-E= -0.002222057811 Rises=F Damp=F
|
|
DIIS: error= 3.70D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -918.999289243448 IErMin= 3 ErrMin= 3.70D-03
|
|
ErrMax= 3.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-04 BMatP= 3.07D-03
|
|
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02
|
|
Coeff-Com: -0.910D-02 0.193D+00 0.816D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.877D-02 0.186D+00 0.823D+00
|
|
Gap= 0.465 Goal= None Shift= 0.000
|
|
RMSDP=1.16D-04 MaxDP=1.89D-03 DE=-2.22D-03 OVMax= 7.22D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -918.999600422854 Delta-E= -0.000311179406 Rises=F Damp=F
|
|
DIIS: error= 5.07D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -918.999600422854 IErMin= 4 ErrMin= 5.07D-04
|
|
ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 3.37D-04
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03
|
|
Coeff-Com: -0.119D-02-0.493D-01-0.414D-02 0.105D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.118D-02-0.491D-01-0.412D-02 0.105D+01
|
|
Gap= 0.465 Goal= None Shift= 0.000
|
|
RMSDP=3.32D-05 MaxDP=6.86D-04 DE=-3.11D-04 OVMax= 1.37D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -918.999618981455 Delta-E= -0.000018558601 Rises=F Damp=F
|
|
DIIS: error= 2.10D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -918.999618981455 IErMin= 5 ErrMin= 2.10D-04
|
|
ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 1.11D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
|
|
Coeff-Com: 0.841D-03-0.465D-02-0.485D-01-0.115D+00 0.117D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.839D-03-0.464D-02-0.484D-01-0.115D+00 0.117D+01
|
|
Gap= 0.465 Goal= None Shift= 0.000
|
|
RMSDP=8.08D-06 MaxDP=1.48D-04 DE=-1.86D-05 OVMax= 6.57D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -918.999619981467 Delta-E= -0.000001000012 Rises=F Damp=F
|
|
DIIS: error= 2.18D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -918.999619981467 IErMin= 6 ErrMin= 2.18D-05
|
|
ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 5.05D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.310D-04 0.281D-02 0.325D-02-0.348D-01-0.265D-01 0.106D+01
|
|
Coeff: -0.310D-04 0.281D-02 0.325D-02-0.348D-01-0.265D-01 0.106D+01
|
|
Gap= 0.465 Goal= None Shift= 0.000
|
|
RMSDP=1.33D-06 MaxDP=3.09D-05 DE=-1.00D-06 OVMax= 7.88D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -918.999620001657 Delta-E= -0.000000020189 Rises=F Damp=F
|
|
DIIS: error= 4.26D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -918.999620001657 IErMin= 7 ErrMin= 4.26D-06
|
|
ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.17D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.115D-04-0.591D-03 0.533D-03 0.989D-02-0.217D-01-0.282D+00
|
|
Coeff-Com: 0.129D+01
|
|
Coeff: -0.115D-04-0.591D-03 0.533D-03 0.989D-02-0.217D-01-0.282D+00
|
|
Coeff: 0.129D+01
|
|
Gap= 0.465 Goal= None Shift= 0.000
|
|
RMSDP=3.45D-07 MaxDP=5.34D-06 DE=-2.02D-08 OVMax= 2.01D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -918.999620002779 Delta-E= -0.000000001122 Rises=F Damp=F
|
|
DIIS: error= 4.38D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -918.999620002779 IErMin= 8 ErrMin= 4.38D-07
|
|
ErrMax= 4.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 4.12D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.219D-05 0.858D-04-0.131D-03-0.155D-02 0.460D-02 0.444D-01
|
|
Coeff-Com: -0.272D+00 0.122D+01
|
|
Coeff: 0.219D-05 0.858D-04-0.131D-03-0.155D-02 0.460D-02 0.444D-01
|
|
Coeff: -0.272D+00 0.122D+01
|
|
Gap= 0.465 Goal= None Shift= 0.000
|
|
RMSDP=4.50D-08 MaxDP=7.71D-07 DE=-1.12D-09 OVMax= 1.66D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -918.999620002790 Delta-E= -0.000000000011 Rises=F Damp=F
|
|
DIIS: error= 6.09D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -918.999620002790 IErMin= 9 ErrMin= 6.09D-08
|
|
ErrMax= 6.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-14 BMatP= 3.90D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.539D-06-0.194D-04 0.353D-04 0.348D-03-0.116D-02-0.936D-02
|
|
Coeff-Com: 0.639D-01-0.379D+00 0.133D+01
|
|
Coeff: -0.539D-06-0.194D-04 0.353D-04 0.348D-03-0.116D-02-0.936D-02
|
|
Coeff: 0.639D-01-0.379D+00 0.133D+01
|
|
Gap= 0.465 Goal= None Shift= 0.000
|
|
RMSDP=4.82D-09 MaxDP=8.60D-08 DE=-1.14D-11 OVMax= 2.61D-07
|
|
|
|
SCF Done: E(ROHF) = -918.999620003 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.48D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.188712213171D+02 PE=-2.339700833742D+03 EE= 4.259889013135D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 01:34:13 2019, MaxMem= 13421772800 cpu: 48.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+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 4.10D-04
|
|
Largest core mixing into a valence orbital is 1.82D-04
|
|
Largest valence mixing into a core orbital is 4.10D-04
|
|
Largest core mixing into a valence orbital is 1.82D-04
|
|
Range of M.O.s used for correlation: 11 100
|
|
NBasis= 100 NAE= 17 NBE= 17 NFC= 10 NFV= 0
|
|
NROrb= 90 NOA= 7 NOB= 7 NVA= 83 NVB= 83
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.11619270D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.11619270D+02
|
|
|
|
Singles contribution to E2= -0.1088203871D-14
|
|
Leave Link 801 at Fri Apr 5 01:34:14 2019, MaxMem= 13421772800 cpu: 15.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 13421314849
|
|
LASXX= 305061 LTotXX= 305061 LenRXX= 624239
|
|
LTotAB= 319178 MaxLAS= 2416050 LenRXY= 0
|
|
NonZer= 929300 LenScr= 1966080 LnRSAI= 2416050
|
|
LnScr1= 4325376 LExtra= 0 Total= 9331745
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 13421314849
|
|
LASXX= 305061 LTotXX= 305061 LenRXX= 576392
|
|
LTotAB= 271331 MaxLAS= 2416050 LenRXY= 0
|
|
NonZer= 881453 LenScr= 1966080 LnRSAI= 2416050
|
|
LnScr1= 4325376 LExtra= 0 Total= 9283898
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(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 = 0.1875843956D-01 E2= -0.4752319816D-01
|
|
alpha-beta T2 = 0.1060051349D+00 E2= -0.2922925317D+00
|
|
beta-beta T2 = 0.1875843956D-01 E2= -0.4752319816D-01
|
|
ANorm= 0.1069355887D+01
|
|
E2 = -0.3873389280D+00 EUMP2 = -0.91938695893083D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.91899962000D+03 E(PMP2)= -0.91938695893D+03
|
|
Leave Link 804 at Fri Apr 5 01:34:16 2019, MaxMem= 13421772800 cpu: 36.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 10 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=14711009.
|
|
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= 5050 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= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.45907233D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.2789435D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3752354762
|
|
E3= -0.33413377D-01 EROMP3= -0.91942037231D+03
|
|
E4(SDQ)= 0.91405832D-03 ROMP4(SDQ)= -0.91941945825D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.37484507 E(Corr)= -919.37446507
|
|
NORM(A)= 0.10643157D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.6814267D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3899077760
|
|
DE(Corr)= -0.40796413 E(CORR)= -919.40758413 Delta=-3.31D-02
|
|
NORM(A)= 0.10694681D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.0502502D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3992650996
|
|
DE(Corr)= -0.41182601 E(CORR)= -919.41144601 Delta=-3.86D-03
|
|
NORM(A)= 0.10736111D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.1937249D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4178417671
|
|
DE(Corr)= -0.41380010 E(CORR)= -919.41342010 Delta=-1.97D-03
|
|
NORM(A)= 0.10828098D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.5004356D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4186123778
|
|
DE(Corr)= -0.41870794 E(CORR)= -919.41832794 Delta=-4.91D-03
|
|
NORM(A)= 0.10833654D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.1298665D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4190074477
|
|
DE(Corr)= -0.41890328 E(CORR)= -919.41852329 Delta=-1.95D-04
|
|
NORM(A)= 0.10836034D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.4418144D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4190028084
|
|
DE(Corr)= -0.41900372 E(CORR)= -919.41862373 Delta=-1.00D-04
|
|
NORM(A)= 0.10836082D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.9382860D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4190048744
|
|
DE(Corr)= -0.41900508 E(CORR)= -919.41862509 Delta=-1.36D-06
|
|
NORM(A)= 0.10836081D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.3400072D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4190039446
|
|
DE(Corr)= -0.41900418 E(CORR)= -919.41862418 Delta= 9.07D-07
|
|
NORM(A)= 0.10836078D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.2711500D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4190044959
|
|
DE(Corr)= -0.41900451 E(CORR)= -919.41862451 Delta=-3.34D-07
|
|
NORM(A)= 0.10836079D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.7600805D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4190045399
|
|
DE(Corr)= -0.41900450 E(CORR)= -919.41862450 Delta= 1.40D-08
|
|
NORM(A)= 0.10836080D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.5456911D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4190045887
|
|
DE(Corr)= -0.41900458 E(CORR)= -919.41862458 Delta=-7.93D-08
|
|
NORM(A)= 0.10836080D+01
|
|
CI/CC converged in 12 iterations to DelEn=-7.93D-08 Conv= 1.00D-07 ErrA1= 4.55D-06 Conv= 1.00D-05
|
|
Largest amplitude= 7.23D-02
|
|
Time for triples= 177515.77 seconds.
|
|
T4(CCSD)= -0.19324128D-01
|
|
T5(CCSD)= 0.21120082D-03
|
|
CCSD(T)= -0.91943773751D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 03:44:50 2019, MaxMem= 13421772800 cpu: 179936.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
|
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG)
|
|
(SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU)
|
|
(SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG) (PIG)
|
|
(SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGG) (DLTU)
|
|
(DLTU) (PIG) (PIG) (DLTG) (DLTG) (PHIU) (PHIU)
|
|
(SGU) (PHIG) (PHIG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
|
|
(SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU)
|
|
(PIU) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG)
|
|
(SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG)
|
|
(PHIU) (PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (SGU)
|
|
(PIG) (PIG) (SGU) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -104.90228-104.90228 -10.62263 -10.62248 -8.08963
|
|
Alpha occ. eigenvalues -- -8.08942 -8.08652 -8.08652 -8.08651 -8.08651
|
|
Alpha occ. eigenvalues -- -1.21182 -1.01860 -0.59266 -0.56681 -0.56681
|
|
Alpha occ. eigenvalues -- -0.44722 -0.44722
|
|
Alpha virt. eigenvalues -- 0.01796 0.09732 0.10789 0.11147 0.11147
|
|
Alpha virt. eigenvalues -- 0.13905 0.13905 0.14035 0.25248 0.29507
|
|
Alpha virt. eigenvalues -- 0.29507 0.33344 0.33344 0.40453 0.41301
|
|
Alpha virt. eigenvalues -- 0.41301 0.49422 0.50995 0.50995 0.60804
|
|
Alpha virt. eigenvalues -- 0.60804 0.69638 0.72044 0.72044 0.75842
|
|
Alpha virt. eigenvalues -- 0.80330 0.80330 0.82943 0.86587 0.86587
|
|
Alpha virt. eigenvalues -- 0.88877 0.93818 0.93818 1.02280 1.02280
|
|
Alpha virt. eigenvalues -- 1.10258 1.10258 1.10519 1.10519 1.12830
|
|
Alpha virt. eigenvalues -- 1.25108 1.25108 1.38571 1.38571 1.38821
|
|
Alpha virt. eigenvalues -- 1.47759 1.47759 1.70416 1.71642 1.71642
|
|
Alpha virt. eigenvalues -- 1.94247 2.44291 2.45637 2.45637 2.47547
|
|
Alpha virt. eigenvalues -- 2.47547 2.53738 2.53738 2.60037 2.60037
|
|
Alpha virt. eigenvalues -- 2.63200 2.63200 2.64140 2.86124 2.89673
|
|
Alpha virt. eigenvalues -- 2.89673 2.96119 2.96876 2.96876 3.00636
|
|
Alpha virt. eigenvalues -- 3.00636 3.00779 3.00779 3.06516 3.06516
|
|
Alpha virt. eigenvalues -- 3.14095 3.14095 3.25204 3.35892 3.35892
|
|
Alpha virt. eigenvalues -- 4.29912 5.45903 6.89410
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -104.90228-104.90228 -10.62263 -10.62248 -8.08963
|
|
1 1 Cl 1S 0.70678 0.70678 -0.19884 -0.19885 -0.00114
|
|
2 2S 0.00137 0.00138 0.69217 0.69214 0.00460
|
|
3 3S 0.00012 0.00012 -0.00528 -0.00531 -0.00012
|
|
4 4S -0.00028 -0.00029 0.05589 0.05637 -0.00062
|
|
5 5S -0.00005 -0.00006 0.00198 0.00035 0.00102
|
|
6 6S 0.00000 -0.00003 -0.00029 -0.00124 -0.00058
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00005 -0.00005 -0.00345 -0.00340 0.68715
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00004 -0.00006 0.00027 0.00176 -0.00494
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00003 0.00005 -0.00097 -0.00141 0.04318
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00003 0.00004 -0.00020 0.00106 0.00230
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.00004 0.00018 -0.00046
|
|
22 12D 0 0.00001 0.00000 0.00069 0.00072 -0.00080
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00003 -0.00043 -0.00164 0.00033
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00001 -0.00002 0.00033 -0.00006 -0.00077
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00001 -0.00009 0.00011 0.00035
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00001 -0.00001 -0.00005 0.00041 -0.00007
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.70678 -0.70678 -0.19884 0.19885 -0.00114
|
|
52 2S 0.00137 -0.00138 0.69217 -0.69214 0.00460
|
|
53 3S 0.00012 -0.00012 -0.00528 0.00531 -0.00012
|
|
54 4S -0.00028 0.00029 0.05589 -0.05637 -0.00062
|
|
55 5S -0.00005 0.00006 0.00198 -0.00035 0.00102
|
|
56 6S 0.00000 0.00003 -0.00029 0.00124 -0.00058
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00005 -0.00005 0.00345 -0.00340 -0.68715
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00004 -0.00006 -0.00027 0.00176 0.00494
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ -0.00003 0.00005 0.00097 -0.00141 -0.04318
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ -0.00003 0.00004 0.00020 0.00106 -0.00230
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00004 0.00018 0.00046
|
|
72 12D 0 0.00001 0.00000 0.00069 -0.00072 -0.00080
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.00003 -0.00043 0.00164 0.00033
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00001 0.00002 0.00033 0.00006 -0.00077
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00001 0.00009 0.00011 -0.00035
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00001 -0.00001 0.00005 0.00041 0.00007
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O
|
|
Eigenvalues -- -8.08942 -8.08652 -8.08652 -8.08651 -8.08651
|
|
1 1 Cl 1S -0.00116 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00397 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.00198 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.00145 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.01083 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00183 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.68848 0.68846 0.00000
|
|
8 7PY 0.00000 0.68848 0.00000 0.00000 0.68846
|
|
9 7PZ 0.68697 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.00364 -0.00401 0.00000
|
|
11 8PY 0.00000 -0.00364 0.00000 0.00000 -0.00401
|
|
12 8PZ -0.00900 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.04017 0.04033 0.00000
|
|
14 9PY 0.00000 0.04017 0.00000 0.00000 0.04033
|
|
15 9PZ 0.04460 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00143 0.00153 0.00000
|
|
17 10PY 0.00000 0.00143 0.00000 0.00000 0.00153
|
|
18 10PZ -0.00503 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.00038 -0.00053 0.00000
|
|
20 11PY 0.00000 -0.00038 0.00000 0.00000 -0.00053
|
|
21 11PZ -0.00028 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.00104 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.00053 -0.00065 0.00000
|
|
24 12D-1 0.00000 -0.00053 0.00000 0.00000 -0.00065
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00403 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00024 0.00086 0.00000
|
|
29 13D-1 0.00000 0.00024 0.00000 0.00000 0.00086
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00172 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.00007 -0.00019 0.00000
|
|
34 14D-1 0.00000 -0.00007 0.00000 0.00000 -0.00019
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00024 0.00024 0.00000
|
|
39 15F-1 0.00000 0.00024 0.00000 0.00000 0.00024
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00183 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.00006 -0.00058 0.00000
|
|
46 16F-1 0.00000 -0.00006 0.00000 0.00000 -0.00058
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.00116 0.00000 0.00000 0.00000 0.00000
|
|
52 2S -0.00397 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00198 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.00145 0.00000 0.00000 0.00000 0.00000
|
|
55 5S -0.01083 0.00000 0.00000 0.00000 0.00000
|
|
56 6S -0.00183 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.68848 -0.68846 0.00000
|
|
58 7PY 0.00000 0.68848 0.00000 0.00000 -0.68846
|
|
59 7PZ 0.68697 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 -0.00364 0.00401 0.00000
|
|
61 8PY 0.00000 -0.00364 0.00000 0.00000 0.00401
|
|
62 8PZ -0.00900 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.04017 -0.04033 0.00000
|
|
64 9PY 0.00000 0.04017 0.00000 0.00000 -0.04033
|
|
65 9PZ 0.04460 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00143 -0.00153 0.00000
|
|
67 10PY 0.00000 0.00143 0.00000 0.00000 -0.00153
|
|
68 10PZ -0.00503 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 -0.00038 0.00053 0.00000
|
|
70 11PY 0.00000 -0.00038 0.00000 0.00000 0.00053
|
|
71 11PZ -0.00028 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00104 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00053 -0.00065 0.00000
|
|
74 12D-1 0.00000 0.00053 0.00000 0.00000 -0.00065
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00403 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 -0.00024 0.00086 0.00000
|
|
79 13D-1 0.00000 -0.00024 0.00000 0.00000 0.00086
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80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D 0 -0.00172 0.00000 0.00000 0.00000 0.00000
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83 14D+1 0.00000 0.00000 0.00007 -0.00019 0.00000
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84 14D-1 0.00000 0.00007 0.00000 0.00000 -0.00019
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00007 0.00000 0.00000 0.00000 0.00000
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88 15F+1 0.00000 0.00000 0.00024 -0.00024 0.00000
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89 15F-1 0.00000 0.00024 0.00000 0.00000 -0.00024
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 -0.00183 0.00000 0.00000 0.00000 0.00000
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95 16F+1 0.00000 0.00000 -0.00006 0.00058 0.00000
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96 16F-1 0.00000 -0.00006 0.00000 0.00000 0.00058
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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11 12 13 14 15
|
|
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
|
|
Eigenvalues -- -1.21182 -1.01860 -0.59266 -0.56681 -0.56681
|
|
1 1 Cl 1S 0.05657 0.06084 0.01576 0.00000 0.00000
|
|
2 2S -0.20576 -0.22624 -0.06168 0.00000 0.00000
|
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3 3S 0.41035 0.44650 0.12173 0.00000 0.00000
|
|
4 4S 0.04228 0.05679 0.02551 0.00000 0.00000
|
|
5 5S 0.23665 0.30843 0.11879 0.00000 0.00000
|
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6 6S -0.00468 0.01247 0.02136 0.00000 0.00000
|
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7 7PX 0.00000 0.00000 0.00000 -0.17815 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.17815
|
|
9 7PZ 0.03729 -0.03181 -0.17649 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.38460 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.38460
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|
12 8PZ -0.07741 0.06172 0.38099 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.17509 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.17509
|
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15 9PZ -0.02707 0.03001 0.16153 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.20174 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.20174
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18 10PZ -0.01058 0.00246 0.16558 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00233 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00233
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21 11PZ 0.00321 -0.00005 -0.00356 0.00000 0.00000
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22 12D 0 0.01371 -0.00853 -0.03158 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 -0.01299 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.01299
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.02194 -0.00919 -0.04619 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 -0.02435 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.02435
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 -0.00473 0.00172 -0.00836 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 -0.00027 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00027
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 -0.00714 0.00223 0.01223 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00848 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00848
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 -0.00362 -0.00057 0.00429 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00678 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00678
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 Cl 1S 0.05657 -0.06084 0.01576 0.00000 0.00000
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52 2S -0.20576 0.22624 -0.06168 0.00000 0.00000
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53 3S 0.41035 -0.44650 0.12173 0.00000 0.00000
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54 4S 0.04228 -0.05679 0.02551 0.00000 0.00000
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55 5S 0.23665 -0.30843 0.11879 0.00000 0.00000
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56 6S -0.00468 -0.01247 0.02136 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 -0.17815 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 -0.17815
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59 7PZ -0.03729 -0.03181 0.17649 0.00000 0.00000
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60 8PX 0.00000 0.00000 0.00000 0.38460 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.38460
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62 8PZ 0.07741 0.06172 -0.38099 0.00000 0.00000
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63 9PX 0.00000 0.00000 0.00000 0.17509 0.00000
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|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.17509
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65 9PZ 0.02707 0.03001 -0.16153 0.00000 0.00000
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66 10PX 0.00000 0.00000 0.00000 0.20174 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.20174
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68 10PZ 0.01058 0.00246 -0.16558 0.00000 0.00000
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69 11PX 0.00000 0.00000 0.00000 0.00233 0.00000
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70 11PY 0.00000 0.00000 0.00000 0.00000 0.00233
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71 11PZ -0.00321 -0.00005 0.00356 0.00000 0.00000
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72 12D 0 0.01371 0.00853 -0.03158 0.00000 0.00000
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73 12D+1 0.00000 0.00000 0.00000 0.01299 0.00000
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74 12D-1 0.00000 0.00000 0.00000 0.00000 0.01299
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75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D 0 0.02194 0.00919 -0.04619 0.00000 0.00000
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78 13D+1 0.00000 0.00000 0.00000 0.02435 0.00000
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79 13D-1 0.00000 0.00000 0.00000 0.00000 0.02435
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80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D 0 -0.00473 -0.00172 -0.00836 0.00000 0.00000
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83 14D+1 0.00000 0.00000 0.00000 0.00027 0.00000
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84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00027
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00714 0.00223 -0.01223 0.00000 0.00000
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88 15F+1 0.00000 0.00000 0.00000 0.00848 0.00000
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89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00848
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00362 -0.00057 -0.00429 0.00000 0.00000
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95 16F+1 0.00000 0.00000 0.00000 0.00678 0.00000
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96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00678
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 17 18 19 20
|
|
(PIG)--O (PIG)--O (SGU)--V (SGU)--V (SGG)--V
|
|
Eigenvalues -- -0.44722 -0.44722 0.01796 0.09732 0.10789
|
|
1 1 Cl 1S 0.00000 0.00000 0.01859 -0.00779 -0.00943
|
|
2 2S 0.00000 0.00000 -0.07439 0.00728 0.07191
|
|
3 3S 0.00000 0.00000 0.13930 -0.10436 -0.01482
|
|
4 4S 0.00000 0.00000 0.01952 -0.01644 -0.02402
|
|
5 5S 0.00000 0.00000 0.30903 0.15361 -0.60713
|
|
6 6S 0.00000 0.00000 1.34672 4.52532 1.01114
|
|
7 7PX -0.19209 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.19209 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.14281 -0.10712 0.03177
|
|
10 8PX 0.41752 0.00000 0.00000 0.00000 0.00000
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|
11 8PY 0.00000 0.41752 0.00000 0.00000 0.00000
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|
12 8PZ 0.00000 0.00000 -0.31922 0.27175 0.02043
|
|
13 9PX 0.19485 0.00000 0.00000 0.00000 0.00000
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|
14 9PY 0.00000 0.19485 0.00000 0.00000 0.00000
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|
15 9PZ 0.00000 0.00000 -0.14016 0.10864 -0.04720
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|
16 10PX 0.27819 0.00000 0.00000 0.00000 0.00000
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|
17 10PY 0.00000 0.27819 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 -0.65923 -0.88076 -0.28304
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|
19 11PX 0.01701 0.00000 0.00000 0.00000 0.00000
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|
20 11PY 0.00000 0.01701 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.75985 -2.03257 0.94299
|
|
22 12D 0 0.00000 0.00000 -0.03258 0.02515 -0.00409
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23 12D+1 0.00916 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00916 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 -0.02786 0.03261 0.02472
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28 13D+1 0.01183 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.01183 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.07827 0.56221 -0.03528
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33 14D+1 -0.00015 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 -0.00015 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00331 0.00950 0.00555
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38 15F+1 0.00018 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00018 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 -0.01744 -0.05460 -0.02077
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45 16F+1 0.00170 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00170 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 2 Cl 1S 0.00000 0.00000 -0.01859 0.00779 -0.00943
|
|
52 2S 0.00000 0.00000 0.07439 -0.00728 0.07191
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|
53 3S 0.00000 0.00000 -0.13930 0.10436 -0.01482
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54 4S 0.00000 0.00000 -0.01952 0.01644 -0.02402
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|
55 5S 0.00000 0.00000 -0.30903 -0.15361 -0.60713
|
|
56 6S 0.00000 0.00000 -1.34672 -4.52532 1.01114
|
|
57 7PX 0.19209 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.19209 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.14281 -0.10712 -0.03177
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60 8PX -0.41752 0.00000 0.00000 0.00000 0.00000
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|
61 8PY 0.00000 -0.41752 0.00000 0.00000 0.00000
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62 8PZ 0.00000 0.00000 -0.31922 0.27175 -0.02043
|
|
63 9PX -0.19485 0.00000 0.00000 0.00000 0.00000
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|
64 9PY 0.00000 -0.19485 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 -0.14016 0.10864 0.04720
|
|
66 10PX -0.27819 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 -0.27819 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 -0.65923 -0.88076 0.28304
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69 11PX -0.01701 0.00000 0.00000 0.00000 0.00000
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70 11PY 0.00000 -0.01701 0.00000 0.00000 0.00000
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71 11PZ 0.00000 0.00000 -0.75985 -2.03257 -0.94299
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72 12D 0 0.00000 0.00000 0.03258 -0.02515 -0.00409
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73 12D+1 0.00916 0.00000 0.00000 0.00000 0.00000
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74 12D-1 0.00000 0.00916 0.00000 0.00000 0.00000
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75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D 0 0.00000 0.00000 0.02786 -0.03261 0.02472
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78 13D+1 0.01183 0.00000 0.00000 0.00000 0.00000
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79 13D-1 0.00000 0.01183 0.00000 0.00000 0.00000
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80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D 0 0.00000 0.00000 -0.07827 -0.56221 -0.03528
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83 14D+1 -0.00015 0.00000 0.00000 0.00000 0.00000
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84 14D-1 0.00000 -0.00015 0.00000 0.00000 0.00000
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00000 0.00000 0.00331 0.00950 -0.00555
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88 15F+1 -0.00018 0.00000 0.00000 0.00000 0.00000
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89 15F-1 0.00000 -0.00018 0.00000 0.00000 0.00000
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00000 0.00000 -0.01744 -0.05460 0.02077
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95 16F+1 -0.00170 0.00000 0.00000 0.00000 0.00000
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96 16F-1 0.00000 -0.00170 0.00000 0.00000 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGG)--V
|
|
Eigenvalues -- 0.11147 0.11147 0.13905 0.13905 0.14035
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00915
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.07537
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00354
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.02133
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.85699
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.59855
|
|
7 7PX 0.00000 0.04512 0.04230 0.00000 0.00000
|
|
8 7PY 0.04512 0.00000 0.00000 0.04230 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00453
|
|
10 8PX 0.00000 -0.00870 -0.01190 0.00000 0.00000
|
|
11 8PY -0.00870 0.00000 0.00000 -0.01190 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.03822
|
|
13 9PX 0.00000 -0.06564 -0.06106 0.00000 0.00000
|
|
14 9PY -0.06564 0.00000 0.00000 -0.06106 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00576
|
|
16 10PX 0.00000 -0.37671 -0.36566 0.00000 0.00000
|
|
17 10PY -0.37671 0.00000 0.00000 -0.36566 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.09823
|
|
19 11PX 0.00000 0.71748 1.71408 0.00000 0.00000
|
|
20 11PY 0.71748 0.00000 0.00000 1.71408 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.90470
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.03126
|
|
23 12D+1 0.00000 0.00986 -0.00178 0.00000 0.00000
|
|
24 12D-1 0.00986 0.00000 0.00000 -0.00178 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.07423
|
|
28 13D+1 0.00000 0.00817 0.03872 0.00000 0.00000
|
|
29 13D-1 0.00817 0.00000 0.00000 0.03872 0.00000
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|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.12691
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|
33 14D+1 0.00000 0.01678 -0.09401 0.00000 0.00000
|
|
34 14D-1 0.01678 0.00000 0.00000 -0.09401 0.00000
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|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.02155
|
|
38 15F+1 0.00000 -0.00617 -0.00096 0.00000 0.00000
|
|
39 15F-1 -0.00617 0.00000 0.00000 -0.00096 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.04810
|
|
45 16F+1 0.00000 0.00482 0.00061 0.00000 0.00000
|
|
46 16F-1 0.00482 0.00000 0.00000 0.00061 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
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(SGU)--V (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V
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Eigenvalues -- 0.25248 0.29507 0.29507 0.33344 0.33344
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5 5S 0.41491 0.00000 0.00000 0.00000 0.00000
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6 6S 9.80424 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 -0.02549
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9 7PZ 0.05254 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.03307 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.03307
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58 7PY 0.00000 0.00000 0.00000 0.00000 -0.02549
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59 7PZ 0.05254 0.00000 0.00000 0.00000 0.00000
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60 8PX 0.00000 0.00000 0.00000 0.03307 0.00000
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61 8PY 0.00000 0.00000 0.00000 0.00000 0.03307
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67 10PY 0.00000 0.00000 0.00000 0.00000 0.28094
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70 11PY 0.00000 0.00000 0.00000 0.00000 -0.11406
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86 14D-2 0.00000 0.00000 0.59265 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00634 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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97 16F+2 0.00000 -0.00087 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 -0.00087 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 32 33 34 35
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(SGG)--V (DLTU)-- (DLTU)-- (SGU)--V (PIG)--V
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Eigenvalues -- 0.40453 0.41301 0.41301 0.49422 0.50995
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1 1 Cl 1S 0.00208 0.00000 0.00000 0.00856 0.00000
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2 2S -0.03716 0.00000 0.00000 -0.11165 0.00000
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3 3S -0.03354 0.00000 0.00000 -0.07121 0.00000
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4 4S 0.00242 0.00000 0.00000 0.00636 0.00000
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5 5S 1.07090 0.00000 0.00000 1.68386 0.00000
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6 6S -0.42567 0.00000 0.00000 5.79908 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.06333
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9 7PZ -0.02818 0.00000 0.00000 0.09918 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 -0.28492
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12 8PZ 0.11800 0.00000 0.00000 -0.27014 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 -0.05486
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15 9PZ 0.01833 0.00000 0.00000 -0.10626 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 -0.42940
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18 10PZ -0.49614 0.00000 0.00000 -3.06527 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 -0.96982
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21 11PZ 1.01431 0.00000 0.00000 -1.45958 0.00000
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22 12D 0 -0.12450 0.00000 0.00000 0.06496 0.00000
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32 14D 0 -0.99443 0.00000 0.00000 1.94123 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 1.60620
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36 14D-2 0.00000 0.00000 0.89406 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.02879
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 Cl 1S 0.00208 0.00000 0.00000 -0.00856 0.00000
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52 2S -0.03716 0.00000 0.00000 0.11165 0.00000
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53 3S -0.03354 0.00000 0.00000 0.07121 0.00000
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55 5S 1.07090 0.00000 0.00000 -1.68386 0.00000
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56 6S -0.42567 0.00000 0.00000 -5.79908 0.00000
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86 14D-2 0.00000 0.00000 -0.89406 0.00000 0.00000
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87 15F 0 0.01240 0.00000 0.00000 0.02582 0.00000
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90 15F+2 0.00000 0.00657 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00657 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 37 38 39 40
|
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(PIG)--V (PIU)--V (PIU)--V (SGU)--V (PIG)--V
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Eigenvalues -- 0.50995 0.60804 0.60804 0.69638 0.72044
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1 1 Cl 1S 0.00000 0.00000 0.00000 0.01138 0.00000
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2 2S 0.00000 0.00000 0.00000 -0.18219 0.00000
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5 5S 0.00000 0.00000 0.00000 3.44324 0.00000
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6 6S 0.00000 0.00000 0.00000 10.36547 0.00000
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9 7PZ 0.00000 0.00000 0.00000 -0.07784 0.00000
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10 8PX -0.28492 -0.89077 0.00000 0.00000 -0.92294
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11 8PY 0.00000 0.00000 -0.89077 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.07302 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.51254 0.00000
|
|
28 13D+1 -0.08915 0.03254 0.00000 0.00000 -0.00580
|
|
29 13D-1 0.00000 0.00000 0.03254 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 2.30902 0.00000
|
|
33 14D+1 1.60620 0.02684 0.00000 0.00000 -1.34666
|
|
34 14D-1 0.00000 0.00000 0.02684 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.03585 0.00000
|
|
38 15F+1 0.02879 0.00322 0.00000 0.00000 -0.04227
|
|
39 15F-1 0.00000 0.00000 0.00322 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 -0.36706 0.00000
|
|
45 16F+1 -0.09446 -0.04996 0.00000 0.00000 0.16746
|
|
46 16F-1 0.00000 0.00000 -0.04996 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.00000 0.00000 0.00000 -0.01138 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.18219 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.17069 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.06824 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 -3.44324 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 -10.36547 0.00000
|
|
57 7PX -0.06333 0.09962 0.00000 0.00000 -0.07208
|
|
58 7PY 0.00000 0.00000 0.09962 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 -0.07784 0.00000
|
|
60 8PX 0.28492 -0.89077 0.00000 0.00000 0.92294
|
|
61 8PY 0.00000 0.00000 -0.89077 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.66866 0.00000
|
|
63 9PX 0.05486 -0.03528 0.00000 0.00000 0.00473
|
|
64 9PY 0.00000 0.00000 -0.03528 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.07302 0.00000
|
|
66 10PX 0.42940 1.25538 0.00000 0.00000 -2.57942
|
|
67 10PY 0.00000 0.00000 1.25538 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 -7.99948 0.00000
|
|
69 11PX 0.96982 -0.46490 0.00000 0.00000 0.44410
|
|
70 11PY 0.00000 0.00000 -0.46490 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 -1.87189 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.03602 0.00000
|
|
73 12D+1 0.09787 -0.00216 0.00000 0.00000 -0.02246
|
|
74 12D-1 0.00000 0.00000 -0.00216 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 -0.51254 0.00000
|
|
78 13D+1 -0.08915 -0.03254 0.00000 0.00000 -0.00580
|
|
79 13D-1 0.00000 0.00000 -0.03254 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 -2.30902 0.00000
|
|
83 14D+1 1.60620 -0.02684 0.00000 0.00000 -1.34666
|
|
84 14D-1 0.00000 0.00000 -0.02684 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.03585 0.00000
|
|
88 15F+1 -0.02879 0.00322 0.00000 0.00000 0.04227
|
|
89 15F-1 0.00000 0.00000 0.00322 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 -0.36706 0.00000
|
|
95 16F+1 0.09446 -0.04996 0.00000 0.00000 -0.16746
|
|
96 16F-1 0.00000 0.00000 -0.04996 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(PIG)--V (SGG)--V (PIU)--V (PIU)--V (SGG)--V
|
|
Eigenvalues -- 0.72044 0.75842 0.80330 0.80330 0.82943
|
|
1 1 Cl 1S 0.00000 -0.02114 0.00000 0.00000 -0.04607
|
|
2 2S 0.00000 -0.02480 0.00000 0.00000 -0.11503
|
|
3 3S 0.00000 -0.37973 0.00000 0.00000 -0.92308
|
|
4 4S 0.00000 -0.05813 0.00000 0.00000 -0.04646
|
|
5 5S 0.00000 2.24143 0.00000 0.00000 1.00473
|
|
6 6S 0.00000 -1.06486 0.00000 0.00000 -0.39950
|
|
7 7PX 0.00000 0.00000 -0.02862 0.00000 0.00000
|
|
8 7PY 0.07208 0.00000 0.00000 -0.02862 0.00000
|
|
9 7PZ 0.00000 0.04358 0.00000 0.00000 0.02453
|
|
10 8PX 0.00000 0.00000 0.08123 0.00000 0.00000
|
|
11 8PY -0.92294 0.00000 0.00000 0.08123 0.00000
|
|
12 8PZ 0.00000 -1.16426 0.00000 0.00000 -0.08465
|
|
13 9PX 0.00000 0.00000 0.03738 0.00000 0.00000
|
|
14 9PY -0.00473 0.00000 0.00000 0.03738 0.00000
|
|
15 9PZ 0.00000 0.05371 0.00000 0.00000 -0.02113
|
|
16 10PX 0.00000 0.00000 -0.23360 0.00000 0.00000
|
|
17 10PY 2.57942 0.00000 0.00000 -0.23360 0.00000
|
|
18 10PZ 0.00000 1.47681 0.00000 0.00000 0.12159
|
|
19 11PX 0.00000 0.00000 0.04669 0.00000 0.00000
|
|
20 11PY -0.44410 0.00000 0.00000 0.04669 0.00000
|
|
21 11PZ 0.00000 0.04178 0.00000 0.00000 -0.32576
|
|
22 12D 0 0.00000 -0.00722 0.00000 0.00000 -0.09536
|
|
23 12D+1 0.00000 0.00000 0.11437 0.00000 0.00000
|
|
24 12D-1 -0.02246 0.00000 0.00000 0.11437 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.21399 0.00000 0.00000 -0.53820
|
|
28 13D+1 0.00000 0.00000 0.75290 0.00000 0.00000
|
|
29 13D-1 -0.00580 0.00000 0.00000 0.75290 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -1.25588 0.00000 0.00000 0.76659
|
|
33 14D+1 0.00000 0.00000 -0.74075 0.00000 0.00000
|
|
34 14D-1 -1.34666 0.00000 0.00000 -0.74075 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.05765 0.00000 0.00000 -0.01499
|
|
38 15F+1 0.00000 0.00000 -0.00647 0.00000 0.00000
|
|
39 15F-1 -0.04227 0.00000 0.00000 -0.00647 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.13722 0.00000 0.00000 0.14330
|
|
45 16F+1 0.00000 0.00000 -0.09776 0.00000 0.00000
|
|
46 16F-1 0.16746 0.00000 0.00000 -0.09776 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.00000 -0.02114 0.00000 0.00000 -0.04607
|
|
52 2S 0.00000 -0.02480 0.00000 0.00000 -0.11503
|
|
53 3S 0.00000 -0.37973 0.00000 0.00000 -0.92308
|
|
54 4S 0.00000 -0.05813 0.00000 0.00000 -0.04646
|
|
55 5S 0.00000 2.24143 0.00000 0.00000 1.00473
|
|
56 6S 0.00000 -1.06486 0.00000 0.00000 -0.39950
|
|
57 7PX 0.00000 0.00000 -0.02862 0.00000 0.00000
|
|
58 7PY -0.07208 0.00000 0.00000 -0.02862 0.00000
|
|
59 7PZ 0.00000 -0.04358 0.00000 0.00000 -0.02453
|
|
60 8PX 0.00000 0.00000 0.08123 0.00000 0.00000
|
|
61 8PY 0.92294 0.00000 0.00000 0.08123 0.00000
|
|
62 8PZ 0.00000 1.16426 0.00000 0.00000 0.08465
|
|
63 9PX 0.00000 0.00000 0.03738 0.00000 0.00000
|
|
64 9PY 0.00473 0.00000 0.00000 0.03738 0.00000
|
|
65 9PZ 0.00000 -0.05371 0.00000 0.00000 0.02113
|
|
66 10PX 0.00000 0.00000 -0.23360 0.00000 0.00000
|
|
67 10PY -2.57942 0.00000 0.00000 -0.23360 0.00000
|
|
68 10PZ 0.00000 -1.47681 0.00000 0.00000 -0.12159
|
|
69 11PX 0.00000 0.00000 0.04669 0.00000 0.00000
|
|
70 11PY 0.44410 0.00000 0.00000 0.04669 0.00000
|
|
71 11PZ 0.00000 -0.04178 0.00000 0.00000 0.32576
|
|
72 12D 0 0.00000 -0.00722 0.00000 0.00000 -0.09536
|
|
73 12D+1 0.00000 0.00000 -0.11437 0.00000 0.00000
|
|
74 12D-1 -0.02246 0.00000 0.00000 -0.11437 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.21399 0.00000 0.00000 -0.53820
|
|
78 13D+1 0.00000 0.00000 -0.75290 0.00000 0.00000
|
|
79 13D-1 -0.00580 0.00000 0.00000 -0.75290 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -1.25588 0.00000 0.00000 0.76659
|
|
83 14D+1 0.00000 0.00000 0.74075 0.00000 0.00000
|
|
84 14D-1 -1.34666 0.00000 0.00000 0.74075 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.05765 0.00000 0.00000 0.01499
|
|
88 15F+1 0.00000 0.00000 -0.00647 0.00000 0.00000
|
|
89 15F-1 0.04227 0.00000 0.00000 -0.00647 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.13722 0.00000 0.00000 -0.14330
|
|
95 16F+1 0.00000 0.00000 -0.09776 0.00000 0.00000
|
|
96 16F-1 -0.16746 0.00000 0.00000 -0.09776 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(DLTG)-- (DLTG)-- (SGG)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 0.86587 0.86587 0.88877 0.93818 0.93818
|
|
1 1 Cl 1S 0.00000 0.00000 -0.04627 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.03981 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.80717 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.09900 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 2.07075 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.78944 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.06203 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.02166 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.07367 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.01012 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.53823 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.14713 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.13198 0.00000 0.00000 0.15850 0.00000
|
|
26 12D-2 0.00000 0.13198 0.00000 0.00000 0.15850
|
|
27 13D 0 0.00000 0.00000 0.57635 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.79729 0.00000 0.00000 0.85507 0.00000
|
|
31 13D-2 0.00000 0.79729 0.00000 0.00000 0.85507
|
|
32 14D 0 0.00000 0.00000 -0.95178 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.59587 0.00000 0.00000 -0.84609 0.00000
|
|
36 14D-2 0.00000 -0.59587 0.00000 0.00000 -0.84609
|
|
37 15F 0 0.00000 0.00000 -0.09348 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.01743 0.00000 0.00000 -0.01295 0.00000
|
|
41 15F-2 0.00000 0.01743 0.00000 0.00000 -0.01295
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.40136 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.14629 0.00000 0.00000 0.05027 0.00000
|
|
48 16F-2 0.00000 -0.14629 0.00000 0.00000 0.05027
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.00000 0.00000 -0.04627 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 -0.03981 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 -0.80717 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 -0.09900 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 2.07075 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 -0.78944 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.06203 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 -0.02166 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 -0.07367 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.01012 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 -0.53823 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.14713 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.13198 0.00000 0.00000 -0.15850 0.00000
|
|
76 12D-2 0.00000 0.13198 0.00000 0.00000 -0.15850
|
|
77 13D 0 0.00000 0.00000 0.57635 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.79729 0.00000 0.00000 -0.85507 0.00000
|
|
81 13D-2 0.00000 0.79729 0.00000 0.00000 -0.85507
|
|
82 14D 0 0.00000 0.00000 -0.95178 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 -0.59587 0.00000 0.00000 0.84609 0.00000
|
|
86 14D-2 0.00000 -0.59587 0.00000 0.00000 0.84609
|
|
87 15F 0 0.00000 0.00000 0.09348 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 -0.01743 0.00000 0.00000 -0.01295 0.00000
|
|
91 15F-2 0.00000 -0.01743 0.00000 0.00000 -0.01295
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 -0.40136 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.14629 0.00000 0.00000 0.05027 0.00000
|
|
98 16F-2 0.00000 0.14629 0.00000 0.00000 0.05027
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (PHIU)--
|
|
Eigenvalues -- 1.02280 1.02280 1.10258 1.10258 1.10519
|
|
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 7PX 0.00000 -0.01335 0.00000 0.00000 0.00000
|
|
8 7PY -0.01335 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.06654 0.00000 0.00000 0.00000
|
|
11 8PY 0.06654 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.02677 0.00000 0.00000 0.00000
|
|
14 9PY 0.02677 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -1.01478 0.00000 0.00000 0.00000
|
|
17 10PY -1.01478 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.45139 0.00000 0.00000 0.00000
|
|
20 11PY -0.45139 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.20442 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.20442 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.05348 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.05348 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.78166 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.78166 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.21694 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.21694 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 1.57611 0.00000 0.00000 0.00000
|
|
34 14D-1 1.57611 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.04575 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.04575 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.05130 0.00000 0.00000 0.00000
|
|
39 15F-1 0.05130 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.09673 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.09673 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.12988
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.37137 0.00000 0.00000 0.00000
|
|
46 16F-1 -0.37137 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.65844 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.65844 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.75218
|
|
51 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.01335 0.00000 0.00000 0.00000
|
|
58 7PY 0.01335 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 -0.06654 0.00000 0.00000 0.00000
|
|
61 8PY -0.06654 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 -0.02677 0.00000 0.00000 0.00000
|
|
64 9PY -0.02677 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 1.01478 0.00000 0.00000 0.00000
|
|
67 10PY 1.01478 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.45139 0.00000 0.00000 0.00000
|
|
70 11PY 0.45139 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 -0.20442 0.00000 0.00000 0.00000
|
|
74 12D-1 -0.20442 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.05348 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.05348 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 -0.78166 0.00000 0.00000 0.00000
|
|
79 13D-1 -0.78166 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.21694 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.21694 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 1.57611 0.00000 0.00000 0.00000
|
|
84 14D-1 1.57611 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 -0.04575 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 -0.04575 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 -0.05130 0.00000 0.00000 0.00000
|
|
89 15F-1 -0.05130 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.09673 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.09673 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 -0.12988
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.37137 0.00000 0.00000 0.00000
|
|
96 16F-1 0.37137 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 -0.65844 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 -0.65844 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.75218
|
|
56 57 58 59 60
|
|
(PHIU)-- (SGU)--V (PHIG)-- (PHIG)-- (PIU)--V
|
|
Eigenvalues -- 1.10519 1.12830 1.25108 1.25108 1.38571
|
|
1 1 Cl 1S 0.00000 -0.02744 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.07444 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.58419 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.09893 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 2.45746 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 3.81730 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.03265
|
|
9 7PZ 0.00000 -0.08811 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.19573
|
|
12 8PZ 0.00000 0.22321 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.04239
|
|
15 9PZ 0.00000 0.14450 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -0.06035
|
|
18 10PZ 0.00000 -3.13932 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.04199
|
|
21 11PZ 0.00000 -0.83088 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.20096 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.02115
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.76180 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.48717
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 1.67680 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.39034
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.01908 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.09956
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 -0.12988 0.00000 0.00000 -0.12869 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.12869 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.28143 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.78503
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.75218 0.00000 0.00000 0.83607 0.00000
|
|
50 16F-3 0.00000 0.00000 0.83607 0.00000 0.00000
|
|
51 2 Cl 1S 0.00000 0.02744 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.07444 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.58419 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.09893 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 -2.45746 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 -3.81730 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.03265
|
|
59 7PZ 0.00000 -0.08811 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 -0.19573
|
|
62 8PZ 0.00000 0.22321 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 -0.04239
|
|
65 9PZ 0.00000 0.14450 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 -0.06035
|
|
68 10PZ 0.00000 -3.13932 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.04199
|
|
71 11PZ 0.00000 -0.83088 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.20096 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 -0.02115
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.76180 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 -0.48717
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -1.67680 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.39034
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.01908 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 -0.09956
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 -0.12988 0.00000 0.00000 0.12869 0.00000
|
|
93 15F-3 0.00000 0.00000 0.12869 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.28143 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.78503
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.75218 0.00000 0.00000 -0.83607 0.00000
|
|
100 16F-3 0.00000 0.00000 -0.83607 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(PIU)--V (SGU)--V (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 1.38571 1.38821 1.47759 1.47759 1.70416
|
|
1 1 Cl 1S 0.00000 -0.04655 0.00000 0.00000 -0.04772
|
|
2 2S 0.00000 -0.10195 0.00000 0.00000 -0.08840
|
|
3 3S 0.00000 -0.94301 0.00000 0.00000 -0.96465
|
|
4 4S 0.00000 -0.08866 0.00000 0.00000 -0.11991
|
|
5 5S 0.00000 1.47757 0.00000 0.00000 -0.84342
|
|
6 6S 0.00000 0.84598 0.00000 0.00000 0.66227
|
|
7 7PX 0.03265 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.01480 0.00000 0.00000 -0.01368
|
|
10 8PX -0.19573 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.71357 0.00000 0.00000 1.37808
|
|
13 9PX -0.04239 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.04974 0.00000 0.00000 -0.05262
|
|
16 10PX -0.06035 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 -1.41366 0.00000 0.00000 -1.45557
|
|
19 11PX 0.04199 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.08549 0.00000 0.00000 -0.26523
|
|
22 12D 0 0.00000 0.01463 0.00000 0.00000 0.15666
|
|
23 12D+1 0.02115 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.03207 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.03207 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.36716 0.00000 0.00000 -0.49297
|
|
28 13D+1 0.48717 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.00928 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.00928 0.00000 0.00000
|
|
32 14D 0 0.00000 0.33960 0.00000 0.00000 1.56777
|
|
33 14D+1 -0.39034 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.38053 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.38053 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.09128 0.00000 0.00000 0.13941
|
|
38 15F+1 -0.09956 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 -0.14576 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.14576 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.88722 0.00000 0.00000 -1.16744
|
|
45 16F+1 0.78503 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 1.08948 0.00000
|
|
48 16F-2 0.00000 0.00000 1.08948 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.00000 0.04655 0.00000 0.00000 -0.04772
|
|
52 2S 0.00000 0.10195 0.00000 0.00000 -0.08840
|
|
53 3S 0.00000 0.94301 0.00000 0.00000 -0.96465
|
|
54 4S 0.00000 0.08866 0.00000 0.00000 -0.11991
|
|
55 5S 0.00000 -1.47757 0.00000 0.00000 -0.84342
|
|
56 6S 0.00000 -0.84598 0.00000 0.00000 0.66227
|
|
57 7PX 0.03265 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.01480 0.00000 0.00000 0.01368
|
|
60 8PX -0.19573 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.71357 0.00000 0.00000 -1.37808
|
|
63 9PX -0.04239 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 -0.04974 0.00000 0.00000 0.05262
|
|
66 10PX -0.06035 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 -1.41366 0.00000 0.00000 1.45557
|
|
69 11PX 0.04199 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 -0.08549 0.00000 0.00000 0.26523
|
|
72 12D 0 0.00000 -0.01463 0.00000 0.00000 0.15666
|
|
73 12D+1 -0.02115 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.03207 0.00000
|
|
76 12D-2 0.00000 0.00000 0.03207 0.00000 0.00000
|
|
77 13D 0 0.00000 0.36716 0.00000 0.00000 -0.49297
|
|
78 13D+1 -0.48717 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00928 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00928 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.33960 0.00000 0.00000 1.56777
|
|
83 14D+1 0.39034 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.38053 0.00000
|
|
86 14D-2 0.00000 0.00000 0.38053 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.09128 0.00000 0.00000 -0.13941
|
|
88 15F+1 -0.09956 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 -0.14576 0.00000
|
|
91 15F-2 0.00000 0.00000 -0.14576 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.88722 0.00000 0.00000 1.16744
|
|
95 16F+1 0.78503 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 1.08948 0.00000
|
|
98 16F-2 0.00000 0.00000 1.08948 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(PIG)--V (PIG)--V (SGU)--V (SGU)--V (DLTG)--
|
|
Eigenvalues -- 1.71642 1.71642 1.94247 2.44291 2.45637
|
|
1 1 Cl 1S 0.00000 0.00000 0.09227 0.01852 0.00000
|
|
2 2S 0.00000 0.00000 0.36590 0.06892 0.00000
|
|
3 3S 0.00000 0.00000 2.30798 0.49939 0.00000
|
|
4 4S 0.00000 0.00000 0.66266 0.26986 0.00000
|
|
5 5S 0.00000 0.00000 -10.05219 -2.76600 0.00000
|
|
6 6S 0.00000 0.00000 -8.62263 -1.86319 0.00000
|
|
7 7PX 0.00000 -0.04690 0.00000 0.00000 0.00000
|
|
8 7PY -0.04690 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.12260 -0.16307 0.00000
|
|
10 8PX 0.00000 -0.19328 0.00000 0.00000 0.00000
|
|
11 8PY -0.19328 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.10882 -0.08629 0.00000
|
|
13 9PX 0.00000 0.09650 0.00000 0.00000 0.00000
|
|
14 9PY 0.09650 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.22891 0.40295 0.00000
|
|
16 10PX 0.00000 2.37577 0.00000 0.00000 0.00000
|
|
17 10PY 2.37577 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 10.24823 2.89828 0.00000
|
|
19 11PX 0.00000 0.05671 0.00000 0.00000 0.00000
|
|
20 11PY 0.05671 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 1.46082 0.18061 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.14857 0.89002 0.00000
|
|
23 12D+1 0.00000 -0.16041 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.16041 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.92162
|
|
27 13D 0 0.00000 0.00000 -1.05218 -1.51821 0.00000
|
|
28 13D+1 0.00000 -0.51092 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.51092 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.93397
|
|
32 14D 0 0.00000 0.00000 -3.34088 -0.35971 0.00000
|
|
33 14D+1 0.00000 -1.78578 0.00000 0.00000 0.00000
|
|
34 14D-1 -1.78578 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.35693
|
|
37 15F 0 0.00000 0.00000 -0.09072 0.06947 0.00000
|
|
38 15F+1 0.00000 -0.18041 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.18041 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.00872
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 1.13269 0.24207 0.00000
|
|
45 16F+1 0.00000 1.63908 0.00000 0.00000 0.00000
|
|
46 16F-1 1.63908 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.04549
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.00000 0.00000 -0.09227 -0.01852 0.00000
|
|
52 2S 0.00000 0.00000 -0.36590 -0.06892 0.00000
|
|
53 3S 0.00000 0.00000 -2.30798 -0.49939 0.00000
|
|
54 4S 0.00000 0.00000 -0.66266 -0.26986 0.00000
|
|
55 5S 0.00000 0.00000 10.05219 2.76600 0.00000
|
|
56 6S 0.00000 0.00000 8.62263 1.86319 0.00000
|
|
57 7PX 0.00000 0.04690 0.00000 0.00000 0.00000
|
|
58 7PY 0.04690 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.12260 -0.16307 0.00000
|
|
60 8PX 0.00000 0.19328 0.00000 0.00000 0.00000
|
|
61 8PY 0.19328 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.10882 -0.08629 0.00000
|
|
63 9PX 0.00000 -0.09650 0.00000 0.00000 0.00000
|
|
64 9PY -0.09650 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.22891 0.40295 0.00000
|
|
66 10PX 0.00000 -2.37577 0.00000 0.00000 0.00000
|
|
67 10PY -2.37577 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 10.24823 2.89828 0.00000
|
|
69 11PX 0.00000 -0.05671 0.00000 0.00000 0.00000
|
|
70 11PY -0.05671 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 1.46082 0.18061 0.00000
|
|
72 12D 0 0.00000 0.00000 0.14857 -0.89002 0.00000
|
|
73 12D+1 0.00000 -0.16041 0.00000 0.00000 0.00000
|
|
74 12D-1 -0.16041 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 -0.92162
|
|
77 13D 0 0.00000 0.00000 1.05218 1.51821 0.00000
|
|
78 13D+1 0.00000 -0.51092 0.00000 0.00000 0.00000
|
|
79 13D-1 -0.51092 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.93397
|
|
82 14D 0 0.00000 0.00000 3.34088 0.35971 0.00000
|
|
83 14D+1 0.00000 -1.78578 0.00000 0.00000 0.00000
|
|
84 14D-1 -1.78578 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 -0.35693
|
|
87 15F 0 0.00000 0.00000 -0.09072 0.06947 0.00000
|
|
88 15F+1 0.00000 0.18041 0.00000 0.00000 0.00000
|
|
89 15F-1 0.18041 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00872
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 1.13269 0.24207 0.00000
|
|
95 16F+1 0.00000 -1.63908 0.00000 0.00000 0.00000
|
|
96 16F-1 -1.63908 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 -0.04549
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(DLTG)-- (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 2.45637 2.47547 2.47547 2.53738 2.53738
|
|
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 7PX 0.00000 0.00000 0.12803 0.00000 0.00000
|
|
8 7PY 0.00000 0.12803 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.41540 0.00000 0.00000
|
|
11 8PY 0.00000 0.41540 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -0.38108 0.00000 0.00000
|
|
14 9PY 0.00000 -0.38108 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -0.11705 0.00000 0.00000
|
|
17 10PY 0.00000 -0.11705 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.03689 0.00000 0.00000
|
|
20 11PY 0.00000 0.03689 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.88903 0.00000 0.00000
|
|
24 12D-1 0.00000 0.88903 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.92162 0.00000 0.00000 0.00000 -0.93435
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.93435 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.88885 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.88885 0.00000 0.00000 0.00000
|
|
30 13D+2 0.93397 0.00000 0.00000 0.00000 1.03596
|
|
31 13D-2 0.00000 0.00000 0.00000 1.03596 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.41711 0.00000 0.00000
|
|
34 14D-1 0.00000 0.41711 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.35693 0.00000 0.00000 0.00000 -0.48836
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.48836 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.06542 0.00000 0.00000
|
|
39 15F-1 0.00000 0.06542 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.00872 0.00000 0.00000 0.00000 0.04037
|
|
41 15F-2 0.00000 0.00000 0.00000 0.04037 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.15231 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.15231 0.00000 0.00000 0.00000
|
|
47 16F+2 0.04549 0.00000 0.00000 0.00000 -0.08665
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.08665 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.12803 0.00000 0.00000
|
|
58 7PY 0.00000 0.12803 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.41540 0.00000 0.00000
|
|
61 8PY 0.00000 0.41540 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 -0.38108 0.00000 0.00000
|
|
64 9PY 0.00000 -0.38108 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 -0.11705 0.00000 0.00000
|
|
67 10PY 0.00000 -0.11705 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.03689 0.00000 0.00000
|
|
70 11PY 0.00000 0.03689 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 -0.88903 0.00000 0.00000
|
|
74 12D-1 0.00000 -0.88903 0.00000 0.00000 0.00000
|
|
75 12D+2 -0.92162 0.00000 0.00000 0.00000 0.93435
|
|
76 12D-2 0.00000 0.00000 0.00000 0.93435 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.88885 0.00000 0.00000
|
|
79 13D-1 0.00000 0.88885 0.00000 0.00000 0.00000
|
|
80 13D+2 0.93397 0.00000 0.00000 0.00000 -1.03596
|
|
81 13D-2 0.00000 0.00000 0.00000 -1.03596 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 -0.41711 0.00000 0.00000
|
|
84 14D-1 0.00000 -0.41711 0.00000 0.00000 0.00000
|
|
85 14D+2 -0.35693 0.00000 0.00000 0.00000 0.48836
|
|
86 14D-2 0.00000 0.00000 0.00000 0.48836 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.06542 0.00000 0.00000
|
|
89 15F-1 0.00000 0.06542 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00872 0.00000 0.00000 0.00000 0.04037
|
|
91 15F-2 0.00000 0.00000 0.00000 0.04037 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.15231 0.00000 0.00000
|
|
96 16F-1 0.00000 -0.15231 0.00000 0.00000 0.00000
|
|
97 16F+2 -0.04549 0.00000 0.00000 0.00000 -0.08665
|
|
98 16F-2 0.00000 0.00000 0.00000 -0.08665 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGG)--V
|
|
Eigenvalues -- 2.60037 2.60037 2.63200 2.63200 2.64140
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01252
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00175
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.24426
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.08649
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.43436
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.34422
|
|
7 7PX 0.00000 0.31991 0.43706 0.00000 0.00000
|
|
8 7PY 0.31991 0.00000 0.00000 0.43706 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.43531
|
|
10 8PX 0.00000 1.08123 1.51989 0.00000 0.00000
|
|
11 8PY 1.08123 0.00000 0.00000 1.51989 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 1.91496
|
|
13 9PX 0.00000 -0.96836 -1.34907 0.00000 0.00000
|
|
14 9PY -0.96836 0.00000 0.00000 -1.34907 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -1.33483
|
|
16 10PX 0.00000 -0.99614 -0.73338 0.00000 0.00000
|
|
17 10PY -0.99614 0.00000 0.00000 -0.73338 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -1.24600
|
|
19 11PX 0.00000 0.41490 0.19451 0.00000 0.00000
|
|
20 11PY 0.41490 0.00000 0.00000 0.19451 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.24322
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.38135
|
|
23 12D+1 0.00000 -0.68530 -0.26164 0.00000 0.00000
|
|
24 12D-1 -0.68530 0.00000 0.00000 -0.26164 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.37302
|
|
28 13D+1 0.00000 0.95871 0.26387 0.00000 0.00000
|
|
29 13D-1 0.95871 0.00000 0.00000 0.26387 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.33210
|
|
33 14D+1 0.00000 -0.08798 -0.12525 0.00000 0.00000
|
|
34 14D-1 -0.08798 0.00000 0.00000 -0.12525 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.01632
|
|
38 15F+1 0.00000 0.01980 -0.01215 0.00000 0.00000
|
|
39 15F-1 0.01980 0.00000 0.00000 -0.01215 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.31731
|
|
45 16F+1 0.00000 -0.29933 -0.06233 0.00000 0.00000
|
|
46 16F-1 -0.29933 0.00000 0.00000 -0.06233 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01252
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 -0.00175
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 -0.24426
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 -0.08649
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 -0.43436
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.34422
|
|
57 7PX 0.00000 -0.31991 0.43706 0.00000 0.00000
|
|
58 7PY -0.31991 0.00000 0.00000 0.43706 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.43531
|
|
60 8PX 0.00000 -1.08123 1.51989 0.00000 0.00000
|
|
61 8PY -1.08123 0.00000 0.00000 1.51989 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 -1.91496
|
|
63 9PX 0.00000 0.96836 -1.34907 0.00000 0.00000
|
|
64 9PY 0.96836 0.00000 0.00000 -1.34907 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 1.33483
|
|
66 10PX 0.00000 0.99614 -0.73338 0.00000 0.00000
|
|
67 10PY 0.99614 0.00000 0.00000 -0.73338 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 1.24600
|
|
69 11PX 0.00000 -0.41490 0.19451 0.00000 0.00000
|
|
70 11PY -0.41490 0.00000 0.00000 0.19451 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 -0.24322
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 -0.38135
|
|
73 12D+1 0.00000 -0.68530 0.26164 0.00000 0.00000
|
|
74 12D-1 -0.68530 0.00000 0.00000 0.26164 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.37302
|
|
78 13D+1 0.00000 0.95871 -0.26387 0.00000 0.00000
|
|
79 13D-1 0.95871 0.00000 0.00000 -0.26387 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.33210
|
|
83 14D+1 0.00000 -0.08798 0.12525 0.00000 0.00000
|
|
84 14D-1 -0.08798 0.00000 0.00000 0.12525 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.01632
|
|
88 15F+1 0.00000 -0.01980 -0.01215 0.00000 0.00000
|
|
89 15F-1 -0.01980 0.00000 0.00000 -0.01215 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.31731
|
|
95 16F+1 0.00000 0.29933 -0.06233 0.00000 0.00000
|
|
96 16F-1 0.29933 0.00000 0.00000 -0.06233 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
(SGG)--V (PIG)--V (PIG)--V (SGG)--V (PIU)--V
|
|
Eigenvalues -- 2.86124 2.89673 2.89673 2.96119 2.96876
|
|
1 1 Cl 1S 0.01477 0.00000 0.00000 0.01866 0.00000
|
|
2 2S -0.12959 0.00000 0.00000 -0.01085 0.00000
|
|
3 3S 0.09862 0.00000 0.00000 0.36280 0.00000
|
|
4 4S 0.22433 0.00000 0.00000 0.17276 0.00000
|
|
5 5S -0.27592 0.00000 0.00000 0.70032 0.00000
|
|
6 6S 0.05621 0.00000 0.00000 -0.47620 0.00000
|
|
7 7PX 0.00000 0.00000 -0.32559 0.00000 0.01394
|
|
8 7PY 0.00000 -0.32559 0.00000 0.00000 0.00000
|
|
9 7PZ 0.19108 0.00000 0.00000 -0.06481 0.00000
|
|
10 8PX 0.00000 0.00000 -1.25048 0.00000 0.18200
|
|
11 8PY 0.00000 -1.25048 0.00000 0.00000 0.00000
|
|
12 8PZ 0.25428 0.00000 0.00000 -0.88738 0.00000
|
|
13 9PX 0.00000 0.00000 1.05738 0.00000 -0.05310
|
|
14 9PY 0.00000 1.05738 0.00000 0.00000 0.00000
|
|
15 9PZ -0.54597 0.00000 0.00000 0.17093 0.00000
|
|
16 10PX 0.00000 0.00000 0.02560 0.00000 0.01559
|
|
17 10PY 0.00000 0.02560 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00739 0.00000 0.00000 0.86343 0.00000
|
|
19 11PX 0.00000 0.00000 -0.04884 0.00000 -0.02926
|
|
20 11PY 0.00000 -0.04884 0.00000 0.00000 0.00000
|
|
21 11PZ -0.12490 0.00000 0.00000 0.12955 0.00000
|
|
22 12D 0 0.89403 0.00000 0.00000 0.07470 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.69701 0.00000 -0.06394
|
|
24 12D-1 0.00000 -0.69701 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.86739 0.00000 0.00000 0.01448 0.00000
|
|
28 13D+1 0.00000 0.00000 1.25988 0.00000 -0.07712
|
|
29 13D-1 0.00000 1.25988 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.39923 0.00000 0.00000 -0.75881 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.04051 0.00000 0.09702
|
|
34 14D-1 0.00000 -0.04051 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.05490 0.00000 0.00000 -1.05863 0.00000
|
|
38 15F+1 0.00000 0.00000 0.18855 0.00000 1.04255
|
|
39 15F-1 0.00000 0.18855 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.19350 0.00000 0.00000 1.10129 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.75387 0.00000 -0.79268
|
|
46 16F-1 0.00000 -0.75387 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.01477 0.00000 0.00000 0.01866 0.00000
|
|
52 2S -0.12959 0.00000 0.00000 -0.01085 0.00000
|
|
53 3S 0.09862 0.00000 0.00000 0.36280 0.00000
|
|
54 4S 0.22433 0.00000 0.00000 0.17276 0.00000
|
|
55 5S -0.27592 0.00000 0.00000 0.70032 0.00000
|
|
56 6S 0.05621 0.00000 0.00000 -0.47620 0.00000
|
|
57 7PX 0.00000 0.00000 0.32559 0.00000 0.01394
|
|
58 7PY 0.00000 0.32559 0.00000 0.00000 0.00000
|
|
59 7PZ -0.19108 0.00000 0.00000 0.06481 0.00000
|
|
60 8PX 0.00000 0.00000 1.25048 0.00000 0.18200
|
|
61 8PY 0.00000 1.25048 0.00000 0.00000 0.00000
|
|
62 8PZ -0.25428 0.00000 0.00000 0.88738 0.00000
|
|
63 9PX 0.00000 0.00000 -1.05738 0.00000 -0.05310
|
|
64 9PY 0.00000 -1.05738 0.00000 0.00000 0.00000
|
|
65 9PZ 0.54597 0.00000 0.00000 -0.17093 0.00000
|
|
66 10PX 0.00000 0.00000 -0.02560 0.00000 0.01559
|
|
67 10PY 0.00000 -0.02560 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00739 0.00000 0.00000 -0.86343 0.00000
|
|
69 11PX 0.00000 0.00000 0.04884 0.00000 -0.02926
|
|
70 11PY 0.00000 0.04884 0.00000 0.00000 0.00000
|
|
71 11PZ 0.12490 0.00000 0.00000 -0.12955 0.00000
|
|
72 12D 0 0.89403 0.00000 0.00000 0.07470 0.00000
|
|
73 12D+1 0.00000 0.00000 -0.69701 0.00000 0.06394
|
|
74 12D-1 0.00000 -0.69701 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.86739 0.00000 0.00000 0.01448 0.00000
|
|
78 13D+1 0.00000 0.00000 1.25988 0.00000 0.07712
|
|
79 13D-1 0.00000 1.25988 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.39923 0.00000 0.00000 -0.75881 0.00000
|
|
83 14D+1 0.00000 0.00000 -0.04051 0.00000 -0.09702
|
|
84 14D-1 0.00000 -0.04051 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.05490 0.00000 0.00000 1.05863 0.00000
|
|
88 15F+1 0.00000 0.00000 -0.18855 0.00000 1.04255
|
|
89 15F-1 0.00000 -0.18855 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.19350 0.00000 0.00000 -1.10129 0.00000
|
|
95 16F+1 0.00000 0.00000 0.75387 0.00000 -0.79268
|
|
96 16F-1 0.00000 0.75387 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
(PIU)--V (DLTG)-- (DLTG)-- (PHIU)-- (PHIU)--
|
|
Eigenvalues -- 2.96876 3.00636 3.00636 3.00779 3.00779
|
|
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 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.01394 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.18200 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY -0.05310 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.01559 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -0.02926 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.06394 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00231 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00231 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.07712 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.02390 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.02390 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.09702 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.03265 0.00000 0.00000
|
|
36 14D-2 0.00000 -0.03265 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 1.04255 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.97835 0.00000 0.00000
|
|
41 15F-2 0.00000 0.97835 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.96170
|
|
43 15F-3 0.00000 0.00000 0.00000 0.96170 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 -0.79268 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.56118 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.56118 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.54080
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.54080 0.00000
|
|
51 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.01394 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.18200 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY -0.05310 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.01559 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY -0.02926 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.06394 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00231 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00231 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.07712 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 -0.02390 0.00000 0.00000
|
|
81 13D-2 0.00000 -0.02390 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 -0.09702 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 -0.03265 0.00000 0.00000
|
|
86 14D-2 0.00000 -0.03265 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 1.04255 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 -0.97835 0.00000 0.00000
|
|
91 15F-2 0.00000 -0.97835 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.96170
|
|
93 15F-3 0.00000 0.00000 0.00000 0.96170 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 -0.79268 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.56118 0.00000 0.00000
|
|
98 16F-2 0.00000 0.56118 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 -0.54080
|
|
100 16F-3 0.00000 0.00000 0.00000 -0.54080 0.00000
|
|
91 92 93 94 95
|
|
(PHIG)-- (PHIG)-- (DLTU)-- (DLTU)-- (SGU)--V
|
|
Eigenvalues -- 3.06516 3.06516 3.14095 3.14095 3.25204
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01957
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.07556
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.33714
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.48815
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.39610
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 2.31955
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.19898
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.26046
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.68895
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -2.88099
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.41870
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.22158
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.03060 0.00000
|
|
26 12D-2 0.00000 0.00000 0.03060 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.89659
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.02562 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.02562 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 1.01399
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.22051 0.00000
|
|
36 14D-2 0.00000 0.00000 0.22051 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.95428
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 1.03580 0.00000
|
|
41 15F-2 0.00000 0.00000 1.03580 0.00000 0.00000
|
|
42 15F+3 0.98977 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.98977 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -1.12966
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.84272 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.84272 0.00000 0.00000
|
|
49 16F+3 -0.63716 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.63716 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.01957
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 -0.07556
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.33714
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.48815
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 -3.39610
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 -2.31955
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.19898
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 -1.26046
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.68895
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 -2.88099
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 -0.41870
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.22158
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 -0.03060 0.00000
|
|
76 12D-2 0.00000 0.00000 -0.03060 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 -0.89659
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.02562 0.00000
|
|
81 13D-2 0.00000 0.00000 0.02562 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 -1.01399
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 -0.22051 0.00000
|
|
86 14D-2 0.00000 0.00000 -0.22051 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.95428
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 1.03580 0.00000
|
|
91 15F-2 0.00000 0.00000 1.03580 0.00000 0.00000
|
|
92 15F+3 -0.98977 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 -0.98977 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 -1.12966
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 -0.84272 0.00000
|
|
98 16F-2 0.00000 0.00000 -0.84272 0.00000 0.00000
|
|
99 16F+3 0.63716 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.63716 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 3.35892 3.35892 4.29912 5.45903 6.89410
|
|
1 1 Cl 1S 0.00000 0.00000 -0.04092 0.04717 -0.10707
|
|
2 2S 0.00000 0.00000 -0.16793 2.25044 -2.90237
|
|
3 3S 0.00000 0.00000 -1.17701 3.58064 -5.63526
|
|
4 4S 0.00000 0.00000 -0.67659 -2.93147 2.87191
|
|
5 5S 0.00000 0.00000 6.21766 -1.58068 11.61927
|
|
6 6S 0.00000 0.00000 1.82477 0.20414 6.69184
|
|
7 7PX 0.00000 -0.04819 0.00000 0.00000 0.00000
|
|
8 7PY -0.04819 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.45716 -0.02573 -0.07396
|
|
10 8PX 0.00000 -0.20609 0.00000 0.00000 0.00000
|
|
11 8PY -0.20609 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -3.08651 -0.75415 -0.67123
|
|
13 9PX 0.00000 0.14619 0.00000 0.00000 0.00000
|
|
14 9PY 0.14619 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 1.77982 0.08320 0.33931
|
|
16 10PX 0.00000 1.24664 0.00000 0.00000 0.00000
|
|
17 10PY 1.24664 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -3.88928 0.72266 -9.42266
|
|
19 11PX 0.00000 0.07064 0.00000 0.00000 0.00000
|
|
20 11PY 0.07064 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.20932 -0.00477 -1.09495
|
|
22 12D 0 0.00000 0.00000 -0.47789 0.19774 -0.20467
|
|
23 12D+1 0.00000 -0.06640 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.06640 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 2.36174 -0.13638 1.23323
|
|
28 13D+1 0.00000 -0.04815 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.04815 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.95496 -0.52352 3.03482
|
|
33 14D+1 0.00000 -1.01769 0.00000 0.00000 0.00000
|
|
34 14D-1 -1.01769 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.59666 -0.23144 0.15460
|
|
38 15F+1 0.00000 -1.08431 0.00000 0.00000 0.00000
|
|
39 15F-1 -1.08431 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.59377 0.61999 -0.87280
|
|
45 16F+1 0.00000 1.07567 0.00000 0.00000 0.00000
|
|
46 16F-1 1.07567 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 0.00000 0.00000 0.04092 0.04717 0.10707
|
|
52 2S 0.00000 0.00000 0.16793 2.25044 2.90237
|
|
53 3S 0.00000 0.00000 1.17701 3.58064 5.63526
|
|
54 4S 0.00000 0.00000 0.67659 -2.93147 -2.87191
|
|
55 5S 0.00000 0.00000 -6.21766 -1.58068 -11.61927
|
|
56 6S 0.00000 0.00000 -1.82477 0.20414 -6.69184
|
|
57 7PX 0.00000 0.04819 0.00000 0.00000 0.00000
|
|
58 7PY 0.04819 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.45716 0.02573 -0.07396
|
|
60 8PX 0.00000 0.20609 0.00000 0.00000 0.00000
|
|
61 8PY 0.20609 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 -3.08651 0.75415 -0.67123
|
|
63 9PX 0.00000 -0.14619 0.00000 0.00000 0.00000
|
|
64 9PY -0.14619 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 1.77982 -0.08320 0.33931
|
|
66 10PX 0.00000 -1.24664 0.00000 0.00000 0.00000
|
|
67 10PY -1.24664 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 -3.88928 -0.72266 -9.42266
|
|
69 11PX 0.00000 -0.07064 0.00000 0.00000 0.00000
|
|
70 11PY -0.07064 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 -0.20932 0.00477 -1.09495
|
|
72 12D 0 0.00000 0.00000 0.47789 0.19774 0.20467
|
|
73 12D+1 0.00000 -0.06640 0.00000 0.00000 0.00000
|
|
74 12D-1 -0.06640 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 -2.36174 -0.13638 -1.23323
|
|
78 13D+1 0.00000 -0.04815 0.00000 0.00000 0.00000
|
|
79 13D-1 -0.04815 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 -0.95496 -0.52352 -3.03482
|
|
83 14D+1 0.00000 -1.01769 0.00000 0.00000 0.00000
|
|
84 14D-1 -1.01769 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 -0.59666 0.23144 0.15460
|
|
88 15F+1 0.00000 1.08431 0.00000 0.00000 0.00000
|
|
89 15F-1 1.08431 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 -0.59377 -0.61999 -0.87280
|
|
95 16F+1 0.00000 -1.07567 0.00000 0.00000 0.00000
|
|
96 16F-1 -1.07567 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08530
|
|
2 2S -0.29970 1.05552
|
|
3 3S 0.05458 -0.20029 0.38263
|
|
4 4S -0.01647 0.05457 0.04522 0.01197
|
|
5 5S 0.03347 -0.12414 0.24925 0.03066 0.16537
|
|
6 6S 0.00112 -0.00423 0.00625 0.00097 0.00529
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00290 0.01156 -0.02180 -0.00653 -0.01382
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00492 -0.02019 0.04218 0.01008 0.04587
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00327 -0.01245 0.02187 0.00446 0.02256
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00204 -0.00800 0.01692 0.00397 0.01787
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00010 -0.00034 0.00086 0.00005 0.00032
|
|
22 12D 0 -0.00051 0.00203 -0.00203 -0.00063 -0.00315
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00038 -0.00101 -0.00072 -0.00089 -0.00309
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00037 0.00129 -0.00219 -0.00030 -0.00156
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00008 0.00023 -0.00045 0.00014 0.00045
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00024 0.00085 -0.00121 -0.00005 -0.00054
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S -0.00026 0.00115 -0.00204 -0.00056 -0.00381
|
|
52 2S 0.00115 -0.00498 0.00910 0.00225 0.01485
|
|
53 3S -0.00204 0.00910 -0.01617 -0.00490 -0.02614
|
|
54 4S -0.00056 0.00225 -0.00490 -0.00084 -0.00437
|
|
55 5S -0.00381 0.01485 -0.02614 -0.00437 -0.02513
|
|
56 6S -0.00085 0.00312 -0.00489 -0.00030 -0.00244
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ -0.00129 0.00358 -0.00930 0.00055 0.00907
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00182 -0.00538 0.01296 -0.00285 -0.00799
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00091 -0.00273 0.00476 -0.00134 -0.00309
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ -0.00209 0.00832 -0.01472 -0.00356 -0.01646
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ -0.00017 0.00061 -0.00091 -0.00003 -0.00035
|
|
72 12D 0 0.00081 -0.00282 0.00559 0.00026 0.00213
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00081 -0.00292 0.00748 0.00035 0.00249
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00058 0.00214 -0.00373 -0.00049 -0.00266
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00030 -0.00108 0.00244 0.00013 0.00093
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00004 0.00071 0.00004 0.00015
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00064
|
|
7 7PX 0.00000 1.01662
|
|
8 7PY 0.00000 0.00000 1.01662
|
|
9 7PZ -0.00348 0.00000 0.00000 0.97768
|
|
10 8PX 0.00000 -0.15399 0.00000 0.00000 0.32227
|
|
11 8PY 0.00000 0.00000 -0.15399 0.00000 0.00000
|
|
12 8PZ 0.00926 0.00000 0.00000 -0.08167 0.00000
|
|
13 9PX 0.00000 -0.01320 0.00000 0.00000 0.14839
|
|
14 9PY 0.00000 0.00000 -0.01320 0.00000 0.00000
|
|
15 9PZ 0.00401 0.00000 0.00000 0.02985 0.00000
|
|
16 10PX 0.00000 -0.08734 0.00000 0.00000 0.19373
|
|
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|
|
77 13D 0 0.00000 0.00272
|
|
78 13D+1 0.00000 0.00000 0.00073
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00073
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00027 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00074 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00028 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13D-2 0.00000
|
|
82 14D 0 0.00000 0.00010
|
|
83 14D+1 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14D-2 0.00000
|
|
87 15F 0 0.00000 0.00021
|
|
88 15F+1 0.00000 0.00000 0.00007
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00007
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 15F-2 0.00000
|
|
92 15F+3 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00004
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 16F-1 0.00005
|
|
97 16F+2 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08530
|
|
2 2S -0.29970 1.05552
|
|
3 3S 0.05458 -0.20029 0.38263
|
|
4 4S -0.01647 0.05457 0.04522 0.01197
|
|
5 5S 0.03347 -0.12414 0.24925 0.03066 0.16537
|
|
6 6S 0.00112 -0.00423 0.00625 0.00097 0.00529
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00290 0.01156 -0.02180 -0.00653 -0.01382
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00492 -0.02019 0.04218 0.01008 0.04587
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00327 -0.01245 0.02187 0.00446 0.02256
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00204 -0.00800 0.01692 0.00397 0.01787
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00010 -0.00034 0.00086 0.00005 0.00032
|
|
22 12D 0 -0.00051 0.00203 -0.00203 -0.00063 -0.00315
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00038 -0.00101 -0.00072 -0.00089 -0.00309
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00037 0.00129 -0.00219 -0.00030 -0.00156
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00008 0.00023 -0.00045 0.00014 0.00045
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00024 0.00085 -0.00121 -0.00005 -0.00054
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S -0.00026 0.00115 -0.00204 -0.00056 -0.00381
|
|
52 2S 0.00115 -0.00498 0.00910 0.00225 0.01485
|
|
53 3S -0.00204 0.00910 -0.01617 -0.00490 -0.02614
|
|
54 4S -0.00056 0.00225 -0.00490 -0.00084 -0.00437
|
|
55 5S -0.00381 0.01485 -0.02614 -0.00437 -0.02513
|
|
56 6S -0.00085 0.00312 -0.00489 -0.00030 -0.00244
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ -0.00129 0.00358 -0.00930 0.00055 0.00907
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00182 -0.00538 0.01296 -0.00285 -0.00799
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00091 -0.00273 0.00476 -0.00134 -0.00309
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ -0.00209 0.00832 -0.01472 -0.00356 -0.01646
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ -0.00017 0.00061 -0.00091 -0.00003 -0.00035
|
|
72 12D 0 0.00081 -0.00282 0.00559 0.00026 0.00213
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00081 -0.00292 0.00748 0.00035 0.00249
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00058 0.00214 -0.00373 -0.00049 -0.00266
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00030 -0.00108 0.00244 0.00013 0.00093
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00004 0.00071 0.00004 0.00015
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00064
|
|
7 7PX 0.00000 1.01662
|
|
8 7PY 0.00000 0.00000 1.01662
|
|
9 7PZ -0.00348 0.00000 0.00000 0.97768
|
|
10 8PX 0.00000 -0.15399 0.00000 0.00000 0.32227
|
|
11 8PY 0.00000 0.00000 -0.15399 0.00000 0.00000
|
|
12 8PZ 0.00926 0.00000 0.00000 -0.08167 0.00000
|
|
13 9PX 0.00000 -0.01320 0.00000 0.00000 0.14839
|
|
14 9PY 0.00000 0.00000 -0.01320 0.00000 0.00000
|
|
15 9PZ 0.00401 0.00000 0.00000 0.02985 0.00000
|
|
16 10PX 0.00000 -0.08734 0.00000 0.00000 0.19373
|
|
17 10PY 0.00000 0.00000 -0.08734 0.00000 0.00000
|
|
18 10PZ 0.00361 0.00000 0.00000 -0.03158 0.00000
|
|
19 11PX 0.00000 -0.00431 0.00000 0.00000 0.00800
|
|
20 11PY 0.00000 0.00000 -0.00431 0.00000 0.00000
|
|
21 11PZ -0.00009 0.00000 0.00000 0.00024 0.00000
|
|
22 12D 0 -0.00085 0.00000 0.00000 0.00508 0.00000
|
|
23 12D+1 0.00000 -0.00026 0.00000 0.00000 -0.00117
|
|
24 12D-1 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00119 0.00000 0.00000 0.01227 0.00000
|
|
28 13D+1 0.00000 0.00282 0.00000 0.00000 -0.00443
|
|
29 13D-1 0.00000 0.00000 0.00282 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00013 0.00000 0.00000 0.00190 0.00000
|
|
33 14D+1 0.00000 -0.00010 0.00000 0.00000 -0.00017
|
|
34 14D-1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00032 0.00000 0.00000 -0.00221 0.00000
|
|
38 15F+1 0.00000 -0.00122 0.00000 0.00000 0.00334
|
|
39 15F-1 0.00000 0.00000 -0.00122 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00010 0.00000 0.00000 -0.00218 0.00000
|
|
45 16F+1 0.00000 -0.00198 0.00000 0.00000 0.00332
|
|
46 16F-1 0.00000 0.00000 -0.00198 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S -0.00085 0.00000 0.00000 0.00129 0.00000
|
|
52 2S 0.00312 0.00000 0.00000 -0.00358 0.00000
|
|
53 3S -0.00489 0.00000 0.00000 0.00930 0.00000
|
|
54 4S -0.00030 0.00000 0.00000 -0.00055 0.00000
|
|
55 5S -0.00244 0.00000 0.00000 -0.00907 0.00000
|
|
56 6S 0.00032 0.00000 0.00000 -0.00521 0.00000
|
|
57 7PX 0.00000 -0.00514 0.00000 0.00000 0.01194
|
|
58 7PY 0.00000 0.00000 -0.00514 0.00000 0.00000
|
|
59 7PZ 0.00521 0.00000 0.00000 -0.03177 0.00000
|
|
60 8PX 0.00000 0.01194 0.00000 0.00000 -0.02641
|
|
61 8PY 0.00000 0.00000 0.01194 0.00000 0.00000
|
|
62 8PZ -0.00775 0.00000 0.00000 0.06537 0.00000
|
|
63 9PX 0.00000 0.00613 0.00000 0.00000 -0.01400
|
|
64 9PY 0.00000 0.00000 0.00613 0.00000 0.00000
|
|
65 9PZ -0.00310 0.00000 0.00000 0.02953 0.00000
|
|
66 10PX 0.00000 0.01743 0.00000 0.00000 -0.03856
|
|
67 10PY 0.00000 0.00000 0.01743 0.00000 0.00000
|
|
68 10PZ -0.00357 0.00000 0.00000 0.02450 0.00000
|
|
69 11PX 0.00000 0.00296 0.00000 0.00000 -0.00620
|
|
70 11PY 0.00000 0.00000 0.00296 0.00000 0.00000
|
|
71 11PZ 0.00009 0.00000 0.00000 -0.00063 0.00000
|
|
72 12D 0 -0.00063 0.00000 0.00000 0.00598 0.00000
|
|
73 12D+1 0.00000 -0.00415 0.00000 0.00000 0.00882
|
|
74 12D-1 0.00000 0.00000 -0.00415 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00098 0.00000 0.00000 0.00613 0.00000
|
|
78 13D+1 0.00000 -0.00618 0.00000 0.00000 0.01430
|
|
79 13D-1 0.00000 0.00000 -0.00618 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00018 0.00000 0.00000 -0.00035 0.00000
|
|
83 14D+1 0.00000 -0.00010 0.00000 0.00000 0.00004
|
|
84 14D-1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00027 0.00000 0.00000 0.00216 0.00000
|
|
88 15F+1 0.00000 -0.00147 0.00000 0.00000 0.00319
|
|
89 15F-1 0.00000 0.00000 -0.00147 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00012 0.00000 0.00000 -0.00030 0.00000
|
|
95 16F+1 0.00000 -0.00053 0.00000 0.00000 0.00190
|
|
96 16F-1 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.32227
|
|
12 8PZ 0.00000 0.15506
|
|
13 9PX 0.00000 0.00000 0.07186
|
|
14 9PY 0.14839 0.00000 0.00000 0.07186
|
|
15 9PZ 0.00000 0.06487 0.00000 0.00000 0.03158
|
|
16 10PX 0.00000 0.00000 0.08965 0.00000 0.00000
|
|
17 10PY 0.19373 0.00000 0.00000 0.08965 0.00000
|
|
18 10PZ 0.00000 0.06409 0.00000 0.00000 0.02698
|
|
19 11PX 0.00000 0.00000 0.00369 0.00000 0.00000
|
|
20 11PY 0.00800 0.00000 0.00000 0.00369 0.00000
|
|
21 11PZ 0.00000 -0.00160 0.00000 0.00000 -0.00070
|
|
22 12D 0 0.00000 -0.01360 0.00000 0.00000 -0.00581
|
|
23 12D+1 0.00000 0.00000 -0.00054 0.00000 0.00000
|
|
24 12D-1 -0.00117 0.00000 0.00000 -0.00054 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10PZ -0.00204 0.00800 -0.01692 -0.00397 -0.01787
|
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69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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71 11PZ -0.00010 0.00034 -0.00086 -0.00005 -0.00032
|
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72 12D 0 -0.00051 0.00203 -0.00203 -0.00063 -0.00315
|
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73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D 0 0.00038 -0.00101 -0.00072 -0.00089 -0.00309
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78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00037 0.00129 -0.00219 -0.00030 -0.00156
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00008 -0.00023 0.00045 -0.00014 -0.00045
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00024 -0.00085 0.00121 0.00005 0.00054
|
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95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6S 0.00064
|
|
57 7PX 0.00000 1.01662
|
|
58 7PY 0.00000 0.00000 1.01662
|
|
59 7PZ 0.00348 0.00000 0.00000 0.97768
|
|
60 8PX 0.00000 -0.15399 0.00000 0.00000 0.32227
|
|
61 8PY 0.00000 0.00000 -0.15399 0.00000 0.00000
|
|
62 8PZ -0.00926 0.00000 0.00000 -0.08167 0.00000
|
|
63 9PX 0.00000 -0.01320 0.00000 0.00000 0.14839
|
|
64 9PY 0.00000 0.00000 -0.01320 0.00000 0.00000
|
|
65 9PZ -0.00401 0.00000 0.00000 0.02985 0.00000
|
|
66 10PX 0.00000 -0.08734 0.00000 0.00000 0.19373
|
|
67 10PY 0.00000 0.00000 -0.08734 0.00000 0.00000
|
|
68 10PZ -0.00361 0.00000 0.00000 -0.03158 0.00000
|
|
69 11PX 0.00000 -0.00431 0.00000 0.00000 0.00800
|
|
70 11PY 0.00000 0.00000 -0.00431 0.00000 0.00000
|
|
71 11PZ 0.00009 0.00000 0.00000 0.00024 0.00000
|
|
72 12D 0 -0.00085 0.00000 0.00000 -0.00508 0.00000
|
|
73 12D+1 0.00000 0.00026 0.00000 0.00000 0.00117
|
|
74 12D-1 0.00000 0.00000 0.00026 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00119 0.00000 0.00000 -0.01227 0.00000
|
|
78 13D+1 0.00000 -0.00282 0.00000 0.00000 0.00443
|
|
79 13D-1 0.00000 0.00000 -0.00282 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00013 0.00000 0.00000 -0.00190 0.00000
|
|
83 14D+1 0.00000 0.00010 0.00000 0.00000 0.00017
|
|
84 14D-1 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00032 0.00000 0.00000 -0.00221 0.00000
|
|
88 15F+1 0.00000 -0.00122 0.00000 0.00000 0.00334
|
|
89 15F-1 0.00000 0.00000 -0.00122 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00010 0.00000 0.00000 -0.00218 0.00000
|
|
95 16F+1 0.00000 -0.00198 0.00000 0.00000 0.00332
|
|
96 16F-1 0.00000 0.00000 -0.00198 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8PY 0.32227
|
|
62 8PZ 0.00000 0.15506
|
|
63 9PX 0.00000 0.00000 0.07186
|
|
64 9PY 0.14839 0.00000 0.00000 0.07186
|
|
65 9PZ 0.00000 0.06487 0.00000 0.00000 0.03158
|
|
66 10PX 0.00000 0.00000 0.08965 0.00000 0.00000
|
|
67 10PY 0.19373 0.00000 0.00000 0.08965 0.00000
|
|
68 10PZ 0.00000 0.06409 0.00000 0.00000 0.02698
|
|
69 11PX 0.00000 0.00000 0.00369 0.00000 0.00000
|
|
70 11PY 0.00800 0.00000 0.00000 0.00369 0.00000
|
|
71 11PZ 0.00000 -0.00160 0.00000 0.00000 -0.00070
|
|
72 12D 0 0.00000 0.01360 0.00000 0.00000 0.00581
|
|
73 12D+1 0.00000 0.00000 0.00054 0.00000 0.00000
|
|
74 12D-1 0.00117 0.00000 0.00000 0.00054 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.01991 0.00000 0.00000 0.00813
|
|
78 13D+1 0.00000 0.00000 0.00191 0.00000 0.00000
|
|
79 13D-1 0.00443 0.00000 0.00000 0.00191 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00273 0.00000 0.00000 0.00113
|
|
83 14D+1 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
84 14D-1 0.00017 0.00000 0.00000 0.00009 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00535 0.00000 0.00000 0.00225
|
|
88 15F+1 0.00000 0.00000 0.00154 0.00000 0.00000
|
|
89 15F-1 0.00334 0.00000 0.00000 0.00154 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00190 0.00000 0.00000 0.00069
|
|
95 16F+1 0.00000 0.00000 0.00149 0.00000 0.00000
|
|
96 16F-1 0.00332 0.00000 0.00000 0.00149 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10PX 0.11809
|
|
67 10PY 0.00000 0.11809
|
|
68 10PZ 0.00000 0.00000 0.02757
|
|
69 11PX 0.00520 0.00000 0.00000 0.00030
|
|
70 11PY 0.00000 0.00520 0.00000 0.00000 0.00030
|
|
71 11PZ 0.00000 0.00000 -0.00062 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00539 0.00000 0.00000
|
|
73 12D+1 0.00007 0.00000 0.00000 -0.00013 0.00000
|
|
74 12D-1 0.00000 0.00007 0.00000 0.00000 -0.00013
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00792 0.00000 0.00000
|
|
78 13D+1 0.00162 0.00000 0.00000 -0.00014 0.00000
|
|
79 13D-1 0.00000 0.00162 0.00000 0.00000 -0.00014
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00134 0.00000 0.00000
|
|
83 14D+1 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00211 0.00000 0.00000
|
|
88 15F+1 0.00176 0.00000 0.00000 0.00002 0.00000
|
|
89 15F-1 0.00000 0.00176 0.00000 0.00000 0.00002
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00076 0.00000 0.00000
|
|
95 16F+1 0.00184 0.00000 0.00000 0.00004 0.00000
|
|
96 16F-1 0.00000 0.00184 0.00000 0.00000 0.00004
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11PZ 0.00002
|
|
72 12D 0 -0.00016 0.00126
|
|
73 12D+1 0.00000 0.00000 0.00025
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00025
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00023 0.00183 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00001 0.00018 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00007 0.00050 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00003 0.00018 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-2 0.00000
|
|
77 13D 0 0.00000 0.00272
|
|
78 13D+1 0.00000 0.00000 0.00073
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00073
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00027 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00074 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00028 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13D-2 0.00000
|
|
82 14D 0 0.00000 0.00010
|
|
83 14D+1 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14D-2 0.00000
|
|
87 15F 0 0.00000 0.00021
|
|
88 15F+1 0.00000 0.00000 0.00007
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00007
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 15F-2 0.00000
|
|
92 15F+3 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00004
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 16F-1 0.00005
|
|
97 16F+2 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.17060
|
|
2 2S -0.16394 2.11104
|
|
3 3S -0.00445 -0.06069 0.76525
|
|
4 4S -0.00478 0.08101 0.06248 0.02393
|
|
5 5S 0.00263 -0.06563 0.42627 0.03587 0.33073
|
|
6 6S 0.00004 -0.00110 0.00688 0.00061 0.00881
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10PZ 0.00000 0.00000 0.05513
|
|
69 11PX 0.00710 0.00000 0.00000 0.00059
|
|
70 11PY 0.00000 0.00710 0.00000 0.00000 0.00059
|
|
71 11PZ 0.00000 0.00000 -0.00085 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11PZ 0.00005
|
|
72 12D 0 0.00000 0.00252
|
|
73 12D+1 0.00000 0.00000 0.00051
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00051
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00219 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00051 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00051 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-2 0.00000
|
|
77 13D 0 0.00000 0.00544
|
|
78 13D+1 0.00000 0.00000 0.00147
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00147
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00038 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13D-2 0.00000
|
|
82 14D 0 0.00000 0.00020
|
|
83 14D+1 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14D-2 0.00000
|
|
87 15F 0 0.00000 0.00041
|
|
88 15F+1 0.00000 0.00000 0.00014
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00014
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 15F-2 0.00000
|
|
92 15F+3 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00007
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 16F-1 0.00010
|
|
97 16F+2 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
|
2 2S 1.90384 0.95192 0.95192 0.00000
|
|
3 3S 1.17551 0.58776 0.58776 0.00000
|
|
4 4S 0.19601 0.09801 0.09801 0.00000
|
|
5 5S 0.68973 0.34487 0.34487 0.00000
|
|
6 6S 0.00642 0.00321 0.00321 0.00000
|
|
7 7PX 1.96367 0.98184 0.98184 0.00000
|
|
8 7PY 1.96367 0.98184 0.98184 0.00000
|
|
9 7PZ 1.95095 0.97548 0.97548 0.00000
|
|
10 8PX 1.08307 0.54153 0.54153 0.00000
|
|
11 8PY 1.08307 0.54153 0.54153 0.00000
|
|
12 8PZ 0.61954 0.30977 0.30977 0.00000
|
|
13 9PX 0.40704 0.20352 0.20352 0.00000
|
|
14 9PY 0.40704 0.20352 0.20352 0.00000
|
|
15 9PZ 0.22648 0.11324 0.11324 0.00000
|
|
16 10PX 0.52258 0.26129 0.26129 0.00000
|
|
17 10PY 0.52258 0.26129 0.26129 0.00000
|
|
18 10PZ 0.19393 0.09697 0.09697 0.00000
|
|
19 11PX 0.00640 0.00320 0.00320 0.00000
|
|
20 11PY 0.00640 0.00320 0.00320 0.00000
|
|
21 11PZ -0.00267 -0.00134 -0.00134 0.00000
|
|
22 12D 0 0.00899 0.00449 0.00449 0.00000
|
|
23 12D+1 0.00211 0.00105 0.00105 0.00000
|
|
24 12D-1 0.00211 0.00105 0.00105 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.03002 0.01501 0.01501 0.00000
|
|
28 13D+1 0.01192 0.00596 0.00596 0.00000
|
|
29 13D-1 0.01192 0.00596 0.00596 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00376 -0.00188 -0.00188 0.00000
|
|
33 14D+1 0.00006 0.00003 0.00003 0.00000
|
|
34 14D-1 0.00006 0.00003 0.00003 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00300 0.00150 0.00150 0.00000
|
|
38 15F+1 0.00110 0.00055 0.00055 0.00000
|
|
39 15F-1 0.00110 0.00055 0.00055 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00201 0.00101 0.00101 0.00000
|
|
45 16F+1 0.00206 0.00103 0.00103 0.00000
|
|
46 16F-1 0.00206 0.00103 0.00103 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
51 2 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
|
52 2S 1.90384 0.95192 0.95192 0.00000
|
|
53 3S 1.17551 0.58776 0.58776 0.00000
|
|
54 4S 0.19601 0.09801 0.09801 0.00000
|
|
55 5S 0.68973 0.34487 0.34487 0.00000
|
|
56 6S 0.00642 0.00321 0.00321 0.00000
|
|
57 7PX 1.96367 0.98184 0.98184 0.00000
|
|
58 7PY 1.96367 0.98184 0.98184 0.00000
|
|
59 7PZ 1.95095 0.97548 0.97548 0.00000
|
|
60 8PX 1.08307 0.54153 0.54153 0.00000
|
|
61 8PY 1.08307 0.54153 0.54153 0.00000
|
|
62 8PZ 0.61954 0.30977 0.30977 0.00000
|
|
63 9PX 0.40704 0.20352 0.20352 0.00000
|
|
64 9PY 0.40704 0.20352 0.20352 0.00000
|
|
65 9PZ 0.22648 0.11324 0.11324 0.00000
|
|
66 10PX 0.52258 0.26129 0.26129 0.00000
|
|
67 10PY 0.52258 0.26129 0.26129 0.00000
|
|
68 10PZ 0.19393 0.09697 0.09697 0.00000
|
|
69 11PX 0.00640 0.00320 0.00320 0.00000
|
|
70 11PY 0.00640 0.00320 0.00320 0.00000
|
|
71 11PZ -0.00267 -0.00134 -0.00134 0.00000
|
|
72 12D 0 0.00899 0.00449 0.00449 0.00000
|
|
73 12D+1 0.00211 0.00105 0.00105 0.00000
|
|
74 12D-1 0.00211 0.00105 0.00105 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.03002 0.01501 0.01501 0.00000
|
|
78 13D+1 0.01192 0.00596 0.00596 0.00000
|
|
79 13D-1 0.01192 0.00596 0.00596 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00376 -0.00188 -0.00188 0.00000
|
|
83 14D+1 0.00006 0.00003 0.00003 0.00000
|
|
84 14D-1 0.00006 0.00003 0.00003 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00300 0.00150 0.00150 0.00000
|
|
88 15F+1 0.00110 0.00055 0.00055 0.00000
|
|
89 15F-1 0.00110 0.00055 0.00055 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00201 0.00101 0.00101 0.00000
|
|
95 16F+1 0.00206 0.00103 0.00103 0.00000
|
|
96 16F-1 0.00206 0.00103 0.00103 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Cl 16.946970 0.053030
|
|
2 Cl 0.053030 16.946970
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 178.0091
|
|
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= -25.5494 YY= -25.5494 ZZ= -22.3177
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.0772 YY= -1.0772 ZZ= 2.1545
|
|
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= -28.6782 YYYY= -28.6782 ZZZZ= -154.0028 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -9.5594 XXZZ= -35.5795 YYZZ= -35.5795
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 7.584109110850D+01 E-N=-2.339700833370D+03 KE= 9.188712213171D+02
|
|
Symmetry AG KE= 3.693529962128D+02
|
|
Symmetry B1G KE= 5.550928242171D-34
|
|
Symmetry B2G KE= 4.634072501217D+01
|
|
Symmetry B3G KE= 4.634072501217D+01
|
|
Symmetry AU KE= 4.136430254671D-33
|
|
Symmetry B1U KE= 3.656572161461D+02
|
|
Symmetry B2U KE= 4.558977946694D+01
|
|
Symmetry B3U KE= 4.558977946694D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -104.902283 137.135978
|
|
2 (SGU)--O -104.902281 137.135897
|
|
3 (SGG)--O -10.622628 21.794534
|
|
4 (SGU)--O -10.622479 21.796506
|
|
5 (SGG)--O -8.089628 20.605999
|
|
6 (SGU)--O -8.089418 20.606810
|
|
7 (PIU)--O -8.086517 20.666612
|
|
8 (PIU)--O -8.086517 20.666612
|
|
9 (PIG)--O -8.086511 20.666786
|
|
10 (PIG)--O -8.086511 20.666786
|
|
11 (SGG)--O -1.211823 2.777604
|
|
12 (SGU)--O -1.018598 3.289394
|
|
13 (SGG)--O -0.592660 2.362383
|
|
14 (PIU)--O -0.566805 2.128278
|
|
15 (PIU)--O -0.566805 2.128278
|
|
16 (PIG)--O -0.447220 2.503577
|
|
17 (PIG)--O -0.447220 2.503577
|
|
18 (SGU)--V 0.017956 1.821926
|
|
19 (SGU)--V 0.097320 0.946771
|
|
20 (SGG)--V 0.107892 0.295539
|
|
21 (PIU)--V 0.111472 0.225729
|
|
22 (PIU)--V 0.111472 0.225729
|
|
23 (PIG)--V 0.139046 0.238619
|
|
24 (PIG)--V 0.139046 0.238619
|
|
25 (SGG)--V 0.140348 0.317712
|
|
26 (SGU)--V 0.252479 0.550595
|
|
27 (DLTG)--V 0.295071 0.507822
|
|
28 (DLTG)--V 0.295071 0.507822
|
|
29 (PIU)--V 0.333435 0.731440
|
|
30 (PIU)--V 0.333435 0.731440
|
|
31 (SGG)--V 0.404526 0.782459
|
|
32 (DLTU)--V 0.413007 0.627610
|
|
33 (DLTU)--V 0.413007 0.627610
|
|
34 (SGU)--V 0.494222 1.336893
|
|
35 (PIG)--V 0.509947 0.934168
|
|
36 (PIG)--V 0.509947 0.934168
|
|
37 (PIU)--V 0.608037 1.573784
|
|
38 (PIU)--V 0.608037 1.573784
|
|
39 (SGU)--V 0.696379 1.630178
|
|
40 (PIG)--V 0.720442 1.352098
|
|
41 (PIG)--V 0.720442 1.352098
|
|
42 (SGG)--V 0.758422 1.402413
|
|
43 (PIU)--V 0.803304 1.479761
|
|
44 (PIU)--V 0.803304 1.479761
|
|
45 (SGG)--V 0.829435 1.936978
|
|
46 (DLTG)--V 0.865867 1.577676
|
|
47 (DLTG)--V 0.865867 1.577676
|
|
48 (SGG)--V 0.888767 2.480189
|
|
49 (DLTU)--V 0.938184 1.746746
|
|
50 (DLTU)--V 0.938184 1.746746
|
|
51 (PIG)--V 1.022799 1.948352
|
|
52 (PIG)--V 1.022799 1.948352
|
|
53 (DLTG)--V 1.102576 1.336609
|
|
54 (DLTG)--V 1.102576 1.336609
|
|
55 (PHIU)--V 1.105192 1.242605
|
|
56 (PHIU)--V 1.105192 1.242605
|
|
57 (SGU)--V 1.128305 2.610696
|
|
58 (PHIG)--V 1.251078 1.392794
|
|
59 (PHIG)--V 1.251078 1.392794
|
|
60 (PIU)--V 1.385707 1.718856
|
|
61 (PIU)--V 1.385707 1.718856
|
|
62 (SGU)--V 1.388208 2.295784
|
|
63 (DLTU)--V 1.477592 1.649227
|
|
64 (DLTU)--V 1.477592 1.649227
|
|
65 (SGG)--V 1.704155 2.936049
|
|
66 (PIG)--V 1.716422 2.174236
|
|
67 (PIG)--V 1.716422 2.174236
|
|
68 (SGU)--V 1.942468 4.655661
|
|
69 (SGU)--V 2.442910 5.028169
|
|
70 (DLTG)--V 2.456366 4.323544
|
|
71 (DLTG)--V 2.456366 4.323544
|
|
72 (PIU)--V 2.475472 4.763451
|
|
73 (PIU)--V 2.475472 4.763451
|
|
74 (DLTU)--V 2.537378 4.355195
|
|
75 (DLTU)--V 2.537378 4.355195
|
|
76 (PIG)--V 2.600368 6.474342
|
|
77 (PIG)--V 2.600368 6.474342
|
|
78 (PIU)--V 2.632003 8.296621
|
|
79 (PIU)--V 2.632003 8.296621
|
|
80 (SGG)--V 2.641402 8.076527
|
|
81 (SGG)--V 2.861237 6.005333
|
|
82 (PIG)--V 2.896725 6.615100
|
|
83 (PIG)--V 2.896725 6.615100
|
|
84 (SGG)--V 2.961194 4.048158
|
|
85 (PIU)--V 2.968761 3.849671
|
|
86 (PIU)--V 2.968761 3.849671
|
|
87 (DLTG)--V 3.006364 3.897886
|
|
88 (DLTG)--V 3.006364 3.897886
|
|
89 (PHIU)--V 3.007795 3.886636
|
|
90 (PHIU)--V 3.007795 3.886636
|
|
91 (PHIG)--V 3.065162 3.945661
|
|
92 (PHIG)--V 3.065162 3.945661
|
|
93 (DLTU)--V 3.140954 4.061953
|
|
94 (DLTU)--V 3.140954 4.061953
|
|
95 (SGU)--V 3.252040 5.247732
|
|
96 (PIG)--V 3.358918 4.413917
|
|
97 (PIG)--V 3.358918 4.413917
|
|
98 (SGU)--V 4.299123 9.320902
|
|
99 (SGG)--V 5.459030 14.596052
|
|
100 (SGU)--V 6.894101 16.126529
|
|
Total kinetic energy from orbitals= 9.188712213171D+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
|
|
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 03:44:51 2019, MaxMem= 13421772800 cpu: 8.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl2\LOOS\05-Apr-2019\
|
|
0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.016482
|
|
24\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-918.99962\MP2=-919.386958
|
|
9\MP3=-919.4203723\PUHF=-918.99962\PMP2-0=-919.3869589\MP4SDQ=-919.419
|
|
4582\CCSD=-919.4186246\CCSD(T)=-919.4377375\RMSD=4.816e-09\PG=D*H [C*(
|
|
Cl1.Cl1)]\\@
|
|
|
|
|
|
Just remember, when you're over the hill, you begin to pick up speed.
|
|
-- Charles Schulz
|
|
Job cpu time: 2 days 2 hours 1 minutes 16.2 seconds.
|
|
File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 03:44:51 2019.
|