2019-04-01 12:09:35 +02:00
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Entering Gaussian System, Link 0=g09
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Input=Na2.inp
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Output=Na2.out
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2019-04-09 14:51:49 +02:00
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AtFile(1): Na.gbs
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2019-04-01 12:09:35 +02:00
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Initial command:
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2019-04-09 14:51:49 +02:00
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-35937.inp" -scrdir="/mnt/beegfs/tmpdir/44040/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35938.
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2019-04-01 12:09:35 +02:00
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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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2019-04-09 14:51:49 +02:00
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9-Apr-2019
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2019-04-01 12:09:35 +02:00
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******************************************
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2019-04-09 14:51:49 +02:00
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---------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
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---------------------------------------------------------
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2019-04-01 12:09:35 +02:00
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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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2019-04-09 14:51:49 +02:00
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3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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2019-04-01 12:09:35 +02:00
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4//1;
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5/5=2,38=5/2;
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2019-04-02 11:16:28 +02:00
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8/5=-1,6=4,9=120000,10=3/1,4;
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2019-04-01 12:09:35 +02:00
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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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2019-04-09 14:51:49 +02:00
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Leave Link 1 at Tue Apr 9 11:57:22 2019, MaxMem= 0 cpu: 0.0
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2019-04-01 12:09:35 +02:00
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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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Na
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Na 1 R
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Variables:
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R 3.01496
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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= 23 23
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AtmWgt= 22.9897697 22.9897697
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= 10.4000000 10.4000000
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NMagM= 2.2175200 2.2175200
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AtZNuc= 11.0000000 11.0000000
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2019-04-09 14:51:49 +02:00
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Leave Link 101 at Tue Apr 9 11:57:22 2019, MaxMem= 33554432 cpu: 0.1
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2019-04-01 12:09:35 +02:00
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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 11 0 0.000000 0.000000 0.000000
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2 11 0 0.000000 0.000000 3.014958
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---------------------------------------------------------------------
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Stoichiometry Na2
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Framework group D*H[C*(Na.Na)]
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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 11 0 0.000000 0.000000 1.507479
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2 11 0 0.000000 0.000000 -1.507479
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086
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2019-04-09 14:51:49 +02:00
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Leave Link 202 at Tue Apr 9 11:57:22 2019, MaxMem= 33554432 cpu: 0.0
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2019-04-01 12:09:35 +02:00
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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2019-04-09 14:51:49 +02:00
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General basis read from cards: (5D, 7F)
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Centers: 1 2
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S 14 1.00
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Exponent= 4.2300000000D+05 Coefficients= 1.8061800000D-05
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Exponent= 6.3340000000D+04 Coefficients= 1.4043000000D-04
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Exponent= 1.4410000000D+04 Coefficients= 7.3843800000D-04
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Exponent= 4.0770000000D+03 Coefficients= 3.1118200000D-03
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Exponent= 1.3280000000D+03 Coefficients= 1.1208100000D-02
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Exponent= 4.7860000000D+02 Coefficients= 3.5282800000D-02
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Exponent= 1.8620000000D+02 Coefficients= 9.5989700000D-02
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Exponent= 7.6920000000D+01 Coefficients= 2.1373500000D-01
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Exponent= 3.3320000000D+01 Coefficients= 3.4868800000D-01
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Exponent= 1.5000000000D+01 Coefficients= 3.2456600000D-01
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Exponent= 6.8690000000D+00 Coefficients= 1.1263300000D-01
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Exponent= 2.6830000000D+00 Coefficients= 7.0679700000D-03
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Exponent= 1.1090000000D+00 Coefficients= 5.9801000000D-04
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Exponent= 6.0150000000D-02 Coefficients= -5.3087000000D-06
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S 14 1.00
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Exponent= 4.2300000000D+05 Coefficients= -4.4065300000D-06
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Exponent= 6.3340000000D+04 Coefficients= -3.4344300000D-05
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Exponent= 1.4410000000D+04 Coefficients= -1.8011400000D-04
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Exponent= 4.0770000000D+03 Coefficients= -7.6390000000D-04
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Exponent= 1.3280000000D+03 Coefficients= -2.7524800000D-03
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Exponent= 4.7860000000D+02 Coefficients= -8.8601600000D-03
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Exponent= 1.8620000000D+02 Coefficients= -2.4793900000D-02
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Exponent= 7.6920000000D+01 Coefficients= -6.0599500000D-02
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Exponent= 3.3320000000D+01 Coefficients= -1.1644600000D-01
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Exponent= 1.5000000000D+01 Coefficients= -1.6243700000D-01
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Exponent= 6.8690000000D+00 Coefficients= -4.3889100000D-02
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Exponent= 2.6830000000D+00 Coefficients= 3.3791700000D-01
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Exponent= 1.1090000000D+00 Coefficients= 5.6134700000D-01
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Exponent= 6.0150000000D-02 Coefficients= 4.0675400000D-03
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S 14 1.00
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Exponent= 4.2300000000D+05 Coefficients= 6.6301900000D-07
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Exponent= 6.3340000000D+04 Coefficients= 5.1576900000D-06
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Exponent= 1.4410000000D+04 Coefficients= 2.7125000000D-05
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Exponent= 4.0770000000D+03 Coefficients= 1.1463500000D-04
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Exponent= 1.3280000000D+03 Coefficients= 4.1511800000D-04
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Exponent= 4.7860000000D+02 Coefficients= 1.3297800000D-03
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Exponent= 1.8620000000D+02 Coefficients= 3.7559500000D-03
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Exponent= 7.6920000000D+01 Coefficients= 9.1402500000D-03
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Exponent= 3.3320000000D+01 Coefficients= 1.7985900000D-02
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Exponent= 1.5000000000D+01 Coefficients= 2.5147700000D-02
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Exponent= 6.8690000000D+00 Coefficients= 7.6352200000D-03
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Exponent= 2.6830000000D+00 Coefficients= -6.1458900000D-02
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Exponent= 1.1090000000D+00 Coefficients= -1.1572100000D-01
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Exponent= 6.0150000000D-02 Coefficients= 6.2640600000D-01
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S 1 1.00
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Exponent= 4.5400000000D-01 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 2.3820000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 4.1890000000D+00 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 6.2600000000D-01 Coefficients= 1.0000000000D+00
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P 8 1.00
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Exponent= 2.4330000000D+02 Coefficients= 2.2439200000D-03
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Exponent= 5.7390000000D+01 Coefficients= 1.7399700000D-02
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Exponent= 1.8100000000D+01 Coefficients= 7.7412500000D-02
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Exponent= 6.5750000000D+00 Coefficients= 2.1910200000D-01
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Exponent= 2.5210000000D+00 Coefficients= 3.7852200000D-01
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Exponent= 9.6070000000D-01 Coefficients= 3.9490200000D-01
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Exponent= 3.5120000000D-01 Coefficients= 1.6042400000D-01
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Exponent= 9.8270000000D-02 Coefficients= 2.3331100000D-03
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P 8 1.00
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Exponent= 2.4330000000D+02 Coefficients= -2.2240100000D-04
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Exponent= 5.7390000000D+01 Coefficients= -1.7427700000D-03
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Exponent= 1.8100000000D+01 Coefficients= -7.7545600000D-03
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Exponent= 6.5750000000D+00 Coefficients= -2.2518700000D-02
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Exponent= 2.5210000000D+00 Coefficients= -3.8433000000D-02
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Exponent= 9.6070000000D-01 Coefficients= -4.5017700000D-02
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Exponent= 3.5120000000D-01 Coefficients= -1.9213200000D-02
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Exponent= 9.8270000000D-02 Coefficients= 1.8269700000D-01
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P 1 1.00
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Exponent= 3.7340000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 1.5000000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 1.5690000000D+00 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 5.1200000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.3670000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 6.3600000000D-02 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 5.4040000000D+00 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.5300000000D+00 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 1.3970000000D-01 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 3.4650000000D+00 Coefficients= 1.0000000000D+00
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****
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2019-04-01 12:09:35 +02:00
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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2019-04-09 14:51:49 +02:00
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Ernie: 26 primitive shells out of 144 were deleted.
|
2019-04-01 12:09:35 +02:00
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AO basis set (Overlap normalization):
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Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022
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0.4230000000D+06 0.1806633663D-04
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0.6334000000D+05 0.1404653610D-03
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0.1441000000D+05 0.7386234306D-03
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0.4077000000D+04 0.3112606613D-02
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0.1328000000D+04 0.1121093439D-01
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|
|
0.4786000000D+03 0.3529193050D-01
|
|
|
|
|
0.1862000000D+03 0.9601527433D-01
|
|
|
|
|
0.7692000000D+02 0.2137976842D+00
|
|
|
|
|
0.3332000000D+02 0.3488089869D+00
|
|
|
|
|
0.1500000000D+02 0.3247361511D+00
|
|
|
|
|
0.6869000000D+01 0.1126787738D+00
|
|
|
|
|
0.2683000000D+01 0.6708051710D-02
|
|
|
|
|
Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022
|
|
|
|
|
0.1441000000D+05 0.1412362109D-05
|
|
|
|
|
0.1328000000D+04 -0.1329351083D-05
|
|
|
|
|
0.4786000000D+03 -0.2421566066D-03
|
|
|
|
|
0.1862000000D+03 -0.1498404072D-02
|
|
|
|
|
0.7692000000D+02 -0.9903755099D-02
|
|
|
|
|
0.3332000000D+02 -0.3757682336D-01
|
|
|
|
|
0.1500000000D+02 -0.1008063813D+00
|
|
|
|
|
0.6869000000D+01 -0.1978746630D-01
|
|
|
|
|
0.2683000000D+01 0.4137681560D+00
|
|
|
|
|
0.1109000000D+01 0.6841266772D+00
|
|
|
|
|
Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022
|
|
|
|
|
0.1328000000D+04 0.3268366361D-05
|
|
|
|
|
0.4786000000D+03 -0.8866438771D-05
|
|
|
|
|
0.7692000000D+02 -0.2997176206D-03
|
|
|
|
|
0.3332000000D+02 -0.5982616368D-03
|
|
|
|
|
0.1500000000D+02 -0.2569340336D-02
|
|
|
|
|
0.6869000000D+01 0.9374788683D-03
|
|
|
|
|
0.2683000000D+01 -0.1634511811D-02
|
|
|
|
|
0.1109000000D+01 -0.2472541237D-01
|
|
|
|
|
0.6015000000D-01 0.1007247249D+01
|
|
|
|
|
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022
|
|
|
|
|
0.4540000000D+00 0.1000000000D+01
|
|
|
|
|
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022
|
|
|
|
|
0.2382000000D-01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 2.848722839022
|
|
|
|
|
0.4189000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 2.848722839022
|
|
|
|
|
0.6260000000D+00 0.1000000000D+01
|
|
|
|
|
Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.2433000000D+03 0.2245300678D-02
|
|
|
|
|
0.5739000000D+02 0.1741063875D-01
|
|
|
|
|
0.1810000000D+02 0.7746117816D-01
|
|
|
|
|
0.6575000000D+01 0.2192470596D+00
|
|
|
|
|
0.2521000000D+01 0.3787666021D+00
|
|
|
|
|
0.9607000000D+00 0.3952199963D+00
|
|
|
|
|
0.3512000000D+00 0.1605649911D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.5739000000D+02 -0.1016218231D-03
|
|
|
|
|
0.1810000000D+02 -0.4568732466D-03
|
|
|
|
|
0.6575000000D+01 -0.4473652440D-02
|
|
|
|
|
0.2521000000D+01 -0.5107454228D-02
|
|
|
|
|
0.9607000000D+00 -0.3275057616D-01
|
|
|
|
|
0.3512000000D+00 -0.1846024484D-01
|
|
|
|
|
0.9827000000D-01 0.1019243986D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.3734000000D-01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1500000000D-01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 2.848722839022
|
|
|
|
|
0.1569000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 2.848722839022
|
|
|
|
|
0.5120000000D+00 0.1000000000D+01
|
|
|
|
|
Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1367000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.6360000000D-01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 2.848722839022
|
|
|
|
|
0.5404000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 2.848722839022
|
|
|
|
|
0.1530000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1397000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 2.848722839022
|
|
|
|
|
0.3465000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Na2 Shell 20 S 12 bf 60 - 60 0.000000000000 0.000000000000 -2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.4230000000D+06 0.1806633663D-04
|
|
|
|
|
0.6334000000D+05 0.1404653610D-03
|
|
|
|
|
0.1441000000D+05 0.7386234306D-03
|
|
|
|
|
0.4077000000D+04 0.3112606613D-02
|
|
|
|
|
0.1328000000D+04 0.1121093439D-01
|
|
|
|
|
0.4786000000D+03 0.3529193050D-01
|
|
|
|
|
0.1862000000D+03 0.9601527433D-01
|
|
|
|
|
0.7692000000D+02 0.2137976842D+00
|
|
|
|
|
0.3332000000D+02 0.3488089869D+00
|
|
|
|
|
0.1500000000D+02 0.3247361511D+00
|
|
|
|
|
0.6869000000D+01 0.1126787738D+00
|
|
|
|
|
0.2683000000D+01 0.6708051710D-02
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na2 Shell 21 S 10 bf 61 - 61 0.000000000000 0.000000000000 -2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1441000000D+05 0.1412362109D-05
|
|
|
|
|
0.1328000000D+04 -0.1329351083D-05
|
|
|
|
|
0.4786000000D+03 -0.2421566066D-03
|
|
|
|
|
0.1862000000D+03 -0.1498404072D-02
|
|
|
|
|
0.7692000000D+02 -0.9903755099D-02
|
|
|
|
|
0.3332000000D+02 -0.3757682336D-01
|
|
|
|
|
0.1500000000D+02 -0.1008063813D+00
|
|
|
|
|
0.6869000000D+01 -0.1978746630D-01
|
|
|
|
|
0.2683000000D+01 0.4137681560D+00
|
|
|
|
|
0.1109000000D+01 0.6841266772D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na2 Shell 22 S 9 bf 62 - 62 0.000000000000 0.000000000000 -2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1328000000D+04 0.3268366361D-05
|
|
|
|
|
0.4786000000D+03 -0.8866438771D-05
|
|
|
|
|
0.7692000000D+02 -0.2997176206D-03
|
|
|
|
|
0.3332000000D+02 -0.5982616368D-03
|
|
|
|
|
0.1500000000D+02 -0.2569340336D-02
|
|
|
|
|
0.6869000000D+01 0.9374788683D-03
|
|
|
|
|
0.2683000000D+01 -0.1634511811D-02
|
|
|
|
|
0.1109000000D+01 -0.2472541237D-01
|
|
|
|
|
0.6015000000D-01 0.1007247249D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na2 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.4540000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na2 Shell 24 S 1 bf 64 - 64 0.000000000000 0.000000000000 -2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.2382000000D-01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na2 Shell 25 S 1 bf 65 - 65 0.000000000000 0.000000000000 -2.848722839022
|
|
|
|
|
0.4189000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Na2 Shell 26 S 1 bf 66 - 66 0.000000000000 0.000000000000 -2.848722839022
|
|
|
|
|
0.6260000000D+00 0.1000000000D+01
|
|
|
|
|
Atom Na2 Shell 27 P 7 bf 67 - 69 0.000000000000 0.000000000000 -2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.2433000000D+03 0.2245300678D-02
|
|
|
|
|
0.5739000000D+02 0.1741063875D-01
|
|
|
|
|
0.1810000000D+02 0.7746117816D-01
|
|
|
|
|
0.6575000000D+01 0.2192470596D+00
|
|
|
|
|
0.2521000000D+01 0.3787666021D+00
|
|
|
|
|
0.9607000000D+00 0.3952199963D+00
|
|
|
|
|
0.3512000000D+00 0.1605649911D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na2 Shell 28 P 7 bf 70 - 72 0.000000000000 0.000000000000 -2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.5739000000D+02 -0.1016218231D-03
|
|
|
|
|
0.1810000000D+02 -0.4568732466D-03
|
|
|
|
|
0.6575000000D+01 -0.4473652440D-02
|
|
|
|
|
0.2521000000D+01 -0.5107454228D-02
|
|
|
|
|
0.9607000000D+00 -0.3275057616D-01
|
|
|
|
|
0.3512000000D+00 -0.1846024484D-01
|
|
|
|
|
0.9827000000D-01 0.1019243986D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na2 Shell 29 P 1 bf 73 - 75 0.000000000000 0.000000000000 -2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.3734000000D-01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na2 Shell 30 P 1 bf 76 - 78 0.000000000000 0.000000000000 -2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1500000000D-01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na2 Shell 31 P 1 bf 79 - 81 0.000000000000 0.000000000000 -2.848722839022
|
|
|
|
|
0.1569000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Na2 Shell 32 P 1 bf 82 - 84 0.000000000000 0.000000000000 -2.848722839022
|
|
|
|
|
0.5120000000D+00 0.1000000000D+01
|
|
|
|
|
Atom Na2 Shell 33 D 1 bf 85 - 89 0.000000000000 0.000000000000 -2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1367000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na2 Shell 34 D 1 bf 90 - 94 0.000000000000 0.000000000000 -2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.6360000000D-01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na2 Shell 35 D 1 bf 95 - 99 0.000000000000 0.000000000000 -2.848722839022
|
|
|
|
|
0.5404000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Na2 Shell 36 D 1 bf 100 - 104 0.000000000000 0.000000000000 -2.848722839022
|
|
|
|
|
0.1530000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Na2 Shell 37 F 1 bf 105 - 111 0.000000000000 0.000000000000 -2.848722839022
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1397000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Na2 Shell 38 F 1 bf 112 - 118 0.000000000000 0.000000000000 -2.848722839022
|
|
|
|
|
0.3465000000D+01 0.1000000000D+01
|
|
|
|
|
There are 31 symmetry adapted cartesian basis functions of AG symmetry.
|
|
|
|
|
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
|
|
|
There are 16 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
|
|
|
There are 16 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
|
|
|
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
|
|
|
|
|
There are 31 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
|
|
|
There are 16 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
|
|
|
There are 16 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
|
|
|
There are 25 symmetry adapted basis functions of AG symmetry.
|
|
|
|
|
There are 6 symmetry adapted basis functions of B1G symmetry.
|
|
|
|
|
There are 14 symmetry adapted basis functions of B2G symmetry.
|
|
|
|
|
There are 14 symmetry adapted basis functions of B3G symmetry.
|
|
|
|
|
There are 6 symmetry adapted basis functions of AU symmetry.
|
|
|
|
|
There are 25 symmetry adapted basis functions of B1U symmetry.
|
|
|
|
|
There are 14 symmetry adapted basis functions of B2U symmetry.
|
|
|
|
|
There are 14 symmetry adapted basis functions of B3U symmetry.
|
|
|
|
|
118 basis functions, 266 primitive gaussians, 138 cartesian basis functions
|
2019-04-01 12:09:35 +02:00
|
|
|
11 alpha electrons 11 beta electrons
|
|
|
|
|
nuclear repulsion energy 21.2375873045 Hartrees.
|
|
|
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
|
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
|
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
|
|
|
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
|
|
|
Integral buffers will be 131072 words long.
|
|
|
|
|
Raffenetti 2 integral format.
|
|
|
|
|
Two-electron integral symmetry is turned on.
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 301 at Tue Apr 9 11:57:22 2019, MaxMem= 33554432 cpu: 0.1
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
|
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
|
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
|
|
|
One-electron integrals computed using PRISM.
|
|
|
|
|
One-electron integral symmetry used in STVInt
|
2019-04-09 14:51:49 +02:00
|
|
|
NBasis= 118 RedAO= T EigKep= 9.79D-04 NBF= 25 6 14 14 6 25 14 14
|
|
|
|
|
NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 25 6 14 14 6 25 14 14
|
|
|
|
|
Leave Link 302 at Tue Apr 9 11:57:23 2019, MaxMem= 33554432 cpu: 0.1
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
|
|
|
DipDrv: MaxL=1.
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 303 at Tue Apr 9 11:57:23 2019, MaxMem= 33554432 cpu: 0.0
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
|
|
|
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
|
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
|
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
|
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
|
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
|
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
|
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
|
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
|
|
|
Petite list used in FoFCou.
|
2019-04-09 14:51:49 +02:00
|
|
|
Harris En= -323.337153085630
|
2019-04-01 12:09:35 +02:00
|
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
|
|
|
Initial guess orbital symmetries:
|
2019-04-09 14:51:49 +02:00
|
|
|
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
|
|
|
(PIG) (SGU) (SGG)
|
2019-04-01 12:09:35 +02:00
|
|
|
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
|
|
|
|
|
(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG)
|
2019-04-09 14:51:49 +02:00
|
|
|
(PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIU) (PIU)
|
|
|
|
|
(PIG) (PIG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU)
|
2019-04-01 12:09:35 +02:00
|
|
|
(PIU) (DLTG) (DLTG) (SGG) (PHIU) (PHIU) (DLTU)
|
|
|
|
|
(DLTU) (DLTG) (DLTG) (PHIG) (PHIG) (PIG) (PIG)
|
2019-04-09 14:51:49 +02:00
|
|
|
(SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG)
|
|
|
|
|
(SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG)
|
|
|
|
|
(SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
|
|
|
|
|
(SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
|
|
|
|
(PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PHIU) (PHIU)
|
|
|
|
|
(SGU) (PHIG) (PHIG) (PIU) (PIU) (DLTU) (DLTU)
|
|
|
|
|
(PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU)
|
|
|
|
|
(DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
|
2019-04-01 12:09:35 +02:00
|
|
|
The electronic state of the initial guess is 1-SGG.
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 401 at Tue Apr 9 11:57:23 2019, MaxMem= 33554432 cpu: 0.2
|
2019-04-01 12:09:35 +02:00
|
|
|
(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.
|
2019-04-09 14:51:49 +02:00
|
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=27911190.
|
|
|
|
|
IVT= 77910 IEndB= 77910 NGot= 33554432 MDV= 27132193
|
|
|
|
|
LenX= 27132193 LenY= 27112708
|
2019-04-01 12:09:35 +02:00
|
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
|
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
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|
|
Requested convergence on energy=1.00D-06.
|
|
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|
No special actions if energy rises.
|
|
|
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
|
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
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|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
2019-04-09 14:51:49 +02:00
|
|
|
NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
2019-04-01 12:09:35 +02:00
|
|
|
Petite list used in FoFCou.
|
|
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|
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|
Cycle 1 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -323.668477253953
|
|
|
|
|
DIIS: error= 9.55D-02 at cycle 1 NSaved= 1.
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|
NSaved= 1 IEnMin= 1 EnMin= -323.668477253953 IErMin= 1 ErrMin= 9.55D-02
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|
|
ErrMax= 9.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01
|
|
|
|
|
IDIUse=3 WtCom= 4.49D-02 WtEn= 9.55D-01
|
2019-04-01 12:09:35 +02:00
|
|
|
Coeff-Com: 0.100D+01
|
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|
Coeff-En: 0.100D+01
|
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|
|
Coeff: 0.100D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Gap= 0.184 Goal= None Shift= 0.000
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|
GapD= 0.184 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
2019-04-01 12:09:35 +02:00
|
|
|
Damping current iteration by 5.00D-01
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=2.17D-03 MaxDP=6.11D-02 OVMax= 7.06D-02
|
2019-04-01 12:09:35 +02:00
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|
Cycle 2 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -323.690717674110 Delta-E= -0.022240420157 Rises=F Damp=T
|
|
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|
|
DIIS: error= 4.69D-02 at cycle 2 NSaved= 2.
|
|
|
|
|
NSaved= 2 IEnMin= 2 EnMin= -323.690717674110 IErMin= 2 ErrMin= 4.69D-02
|
|
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|
|
ErrMax= 4.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-02 BMatP= 3.23D-01
|
|
|
|
|
IDIUse=3 WtCom= 5.31D-01 WtEn= 4.69D-01
|
2019-04-01 12:09:35 +02:00
|
|
|
Coeff-Com: -0.988D+00 0.199D+01
|
|
|
|
|
Coeff-En: 0.000D+00 0.100D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff: -0.524D+00 0.152D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=1.44D-03 MaxDP=4.23D-02 DE=-2.22D-02 OVMax= 2.12D-02
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -323.714527849330 Delta-E= -0.023810175220 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 2.03D-03 at cycle 3 NSaved= 3.
|
|
|
|
|
NSaved= 3 IEnMin= 3 EnMin= -323.714527849330 IErMin= 3 ErrMin= 2.03D-03
|
|
|
|
|
ErrMax= 2.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 8.51D-02
|
|
|
|
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02
|
|
|
|
|
Coeff-Com: -0.155D-01-0.630D-02 0.102D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff: -0.152D-01-0.618D-02 0.102D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=2.80D-04 MaxDP=1.20D-02 DE=-2.38D-02 OVMax= 1.33D-02
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -323.714717868847 Delta-E= -0.000190019517 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 2.36D-04 at cycle 4 NSaved= 4.
|
|
|
|
|
NSaved= 4 IEnMin= 4 EnMin= -323.714717868847 IErMin= 4 ErrMin= 2.36D-04
|
|
|
|
|
ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-06 BMatP= 1.69D-04
|
|
|
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
|
|
|
|
|
Coeff-Com: 0.163D-01-0.268D-01-0.153D+00 0.116D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff: 0.162D-01-0.268D-01-0.153D+00 0.116D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=1.17D-04 MaxDP=5.16D-03 DE=-1.90D-04 OVMax= 5.26D-03
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -323.714735677635 Delta-E= -0.000017808788 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 6.42D-05 at cycle 5 NSaved= 5.
|
|
|
|
|
NSaved= 5 IEnMin= 5 EnMin= -323.714735677635 IErMin= 5 ErrMin= 6.42D-05
|
|
|
|
|
ErrMax= 6.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 3.76D-06
|
2019-04-01 12:09:35 +02:00
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff-Com: -0.179D-02 0.412D-02-0.142D-01-0.170D+00 0.118D+01
|
|
|
|
|
Coeff: -0.179D-02 0.412D-02-0.142D-01-0.170D+00 0.118D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=3.74D-05 MaxDP=1.64D-03 DE=-1.78D-05 OVMax= 1.54D-03
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -323.714736911388 Delta-E= -0.000001233753 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 1.09D-05 at cycle 6 NSaved= 6.
|
|
|
|
|
NSaved= 6 IEnMin= 6 EnMin= -323.714736911388 IErMin= 6 ErrMin= 1.09D-05
|
|
|
|
|
ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 1.99D-07
|
2019-04-01 12:09:35 +02:00
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff-Com: -0.669D-03 0.101D-02 0.951D-02-0.417D-01-0.103D+00 0.114D+01
|
|
|
|
|
Coeff: -0.669D-03 0.101D-02 0.951D-02-0.417D-01-0.103D+00 0.114D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=7.87D-06 MaxDP=3.41D-04 DE=-1.23D-06 OVMax= 3.13D-04
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -323.714736956365 Delta-E= -0.000000044977 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 2.49D-06 at cycle 7 NSaved= 7.
|
|
|
|
|
NSaved= 7 IEnMin= 7 EnMin= -323.714736956365 IErMin= 7 ErrMin= 2.49D-06
|
|
|
|
|
ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 5.61D-09
|
2019-04-01 12:09:35 +02:00
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff-Com: 0.246D-03-0.387D-03-0.308D-02 0.132D-01 0.526D-01-0.504D+00
|
|
|
|
|
Coeff-Com: 0.144D+01
|
|
|
|
|
Coeff: 0.246D-03-0.387D-03-0.308D-02 0.132D-01 0.526D-01-0.504D+00
|
|
|
|
|
Coeff: 0.144D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=1.05D-06 MaxDP=4.01D-05 DE=-4.50D-08 OVMax= 6.96D-05
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -323.714736958361 Delta-E= -0.000000001995 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 6.16D-07 at cycle 8 NSaved= 8.
|
|
|
|
|
NSaved= 8 IEnMin= 8 EnMin= -323.714736958361 IErMin= 8 ErrMin= 6.16D-07
|
|
|
|
|
ErrMax= 6.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 2.26D-10
|
2019-04-01 12:09:35 +02:00
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff-Com: -0.589D-04 0.104D-03 0.388D-03-0.280D-02-0.345D-02 0.734D-01
|
|
|
|
|
Coeff-Com: -0.436D+00 0.137D+01
|
|
|
|
|
Coeff: -0.589D-04 0.104D-03 0.388D-03-0.280D-02-0.345D-02 0.734D-01
|
|
|
|
|
Coeff: -0.436D+00 0.137D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=2.04D-07 MaxDP=6.58D-06 DE=-2.00D-09 OVMax= 1.83D-05
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -323.714736958457 Delta-E= -0.000000000096 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 4.23D-08 at cycle 9 NSaved= 9.
|
|
|
|
|
NSaved= 9 IEnMin= 9 EnMin= -323.714736958457 IErMin= 9 ErrMin= 4.23D-08
|
|
|
|
|
ErrMax= 4.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-14 BMatP= 1.16D-11
|
|
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
|
|
|
Coeff-Com: 0.104D-04-0.187D-04-0.591D-04 0.461D-03 0.647D-03-0.132D-01
|
|
|
|
|
Coeff-Com: 0.846D-01-0.304D+00 0.123D+01
|
|
|
|
|
Coeff: 0.104D-04-0.187D-04-0.591D-04 0.461D-03 0.647D-03-0.132D-01
|
|
|
|
|
Coeff: 0.846D-01-0.304D+00 0.123D+01
|
|
|
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=1.50D-08 MaxDP=3.64D-07 DE=-9.63D-11 OVMax= 9.35D-07
|
|
|
|
|
|
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
|
|
|
E= -323.714736958457 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 5.79D-09 at cycle 10 NSaved= 10.
|
|
|
|
|
NSaved=10 IEnMin= 9 EnMin= -323.714736958457 IErMin=10 ErrMin= 5.79D-09
|
|
|
|
|
ErrMax= 5.79D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-16 BMatP= 4.73D-14
|
2019-04-01 12:09:35 +02:00
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff-Com: -0.137D-05 0.243D-05 0.867D-05-0.616D-04-0.122D-03 0.201D-02
|
|
|
|
|
Coeff-Com: -0.128D-01 0.488D-01-0.267D+00 0.123D+01
|
|
|
|
|
Coeff: -0.137D-05 0.243D-05 0.867D-05-0.616D-04-0.122D-03 0.201D-02
|
|
|
|
|
Coeff: -0.128D-01 0.488D-01-0.267D+00 0.123D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=2.97D-09 MaxDP=1.03D-07 DE= 2.84D-13 OVMax= 1.15D-07
|
2019-04-01 12:09:35 +02:00
|
|
|
|
2019-04-09 14:51:49 +02:00
|
|
|
SCF Done: E(ROHF) = -323.714736958 A.U. after 10 cycles
|
|
|
|
|
NFock= 10 Conv=0.30D-08 -V/T= 2.0000
|
2019-04-01 12:09:35 +02:00
|
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
|
|
|
<L.S>= 0.000000000000E+00
|
2019-04-09 14:51:49 +02:00
|
|
|
KE= 3.237295096466D+02 PE=-8.222307747874D+02 EE= 1.535489408779D+02
|
2019-04-01 12:09:35 +02:00
|
|
|
Annihilation of the first spin contaminant:
|
|
|
|
|
S**2 before annihilation 0.0000, after 0.0000
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 502 at Tue Apr 9 11:57:27 2019, MaxMem= 33554432 cpu: 2.6
|
2019-04-01 12:09:35 +02:00
|
|
|
(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= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+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
|
2019-04-09 14:51:49 +02:00
|
|
|
Largest valence mixing into a core orbital is 7.25D-05
|
2019-04-02 11:16:28 +02:00
|
|
|
Largest core mixing into a valence orbital is 1.38D-05
|
2019-04-09 14:51:49 +02:00
|
|
|
Largest valence mixing into a core orbital is 7.25D-05
|
2019-04-02 11:16:28 +02:00
|
|
|
Largest core mixing into a valence orbital is 1.38D-05
|
2019-04-09 14:51:49 +02:00
|
|
|
Range of M.O.s used for correlation: 3 118
|
|
|
|
|
NBasis= 118 NAE= 11 NBE= 11 NFC= 2 NFV= 0
|
|
|
|
|
NROrb= 116 NOA= 9 NOB= 9 NVA= 107 NVB= 107
|
2019-04-01 12:09:35 +02:00
|
|
|
|
2019-04-09 14:51:49 +02:00
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10857125D+02
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
|
2019-04-09 14:51:49 +02:00
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10857125D+02
|
2019-04-01 12:09:35 +02:00
|
|
|
|
2019-04-09 14:51:49 +02:00
|
|
|
Singles contribution to E2= -0.1608320778D-15
|
|
|
|
|
Leave Link 801 at Tue Apr 9 11:57:29 2019, MaxMem= 33554432 cpu: 1.5
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
|
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
|
|
|
Semi-Direct transformation.
|
2019-04-09 14:51:49 +02:00
|
|
|
ModeAB= 4 MOrb= 9 LenV= 32944477
|
|
|
|
|
LASXX= 852390 LTotXX= 852390 LenRXX= 1737966
|
|
|
|
|
LTotAB= 885576 MaxLAS= 5127084 LenRXY= 0
|
|
|
|
|
NonZer= 2590356 LenScr= 4325376 LnRSAI= 5127084
|
|
|
|
|
LnScr1= 8257536 LExtra= 0 Total= 19447962
|
2019-04-01 12:09:35 +02:00
|
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
|
|
|
DoSDTr: NPSUse= 1
|
2019-04-02 11:16:28 +02:00
|
|
|
JobTyp=1 Pass 1: I= 1 to 9.
|
2019-04-01 12:09:35 +02:00
|
|
|
(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.
|
2019-04-09 14:51:49 +02:00
|
|
|
ModeAB= 4 MOrb= 9 LenV= 32944477
|
|
|
|
|
LASXX= 852390 LTotXX= 852390 LenRXX= 1603546
|
|
|
|
|
LTotAB= 751156 MaxLAS= 5127084 LenRXY= 0
|
|
|
|
|
NonZer= 2455936 LenScr= 4325376 LnRSAI= 5127084
|
|
|
|
|
LnScr1= 8257536 LExtra= 0 Total= 19313542
|
2019-04-01 12:09:35 +02:00
|
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
|
|
|
DoSDTr: NPSUse= 1
|
2019-04-02 11:16:28 +02:00
|
|
|
JobTyp=2 Pass 1: I= 1 to 9.
|
2019-04-01 12:09:35 +02:00
|
|
|
(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):
|
2019-04-09 14:51:49 +02:00
|
|
|
alpha-alpha T2 = 0.6931170304D-02 E2= -0.7054742388D-01
|
|
|
|
|
alpha-beta T2 = 0.6873750744D-01 E2= -0.4109765173D+00
|
|
|
|
|
beta-beta T2 = 0.6931170304D-02 E2= -0.7054742388D-01
|
|
|
|
|
ANorm= 0.1040480585D+01
|
|
|
|
|
E2 = -0.5520713651D+00 EUMP2 = -0.32426680832356D+03
|
2019-04-01 12:09:35 +02:00
|
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
E(PUHF)= -0.32371473696D+03 E(PMP2)= -0.32426680832D+03
|
|
|
|
|
Leave Link 804 at Tue Apr 9 11:57:37 2019, MaxMem= 33554432 cpu: 7.4
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
|
|
|
CIDS: MDV= 33554432.
|
2019-04-02 11:16:28 +02:00
|
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
2019-04-01 12:09:35 +02:00
|
|
|
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.
|
2019-04-09 14:51:49 +02:00
|
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=27834998.
|
2019-04-01 12:09:35 +02:00
|
|
|
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
|
2019-04-09 14:51:49 +02:00
|
|
|
NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
2019-04-01 12:09:35 +02:00
|
|
|
Petite list used in FoFCou.
|
|
|
|
|
CCSD(T)
|
|
|
|
|
=======
|
|
|
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
|
|
|
Iteration Nr. 1
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
2019-04-09 14:51:49 +02:00
|
|
|
MP4(R+Q)= 0.14661641D-01
|
2019-04-01 12:09:35 +02:00
|
|
|
Maximum subspace dimension= 5
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 3.8755797D-02 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.5479726452
|
|
|
|
|
E3= -0.10532264D-01 EROMP3= -0.32427734059D+03
|
|
|
|
|
E4(SDQ)= -0.29059291D-02 ROMP4(SDQ)= -0.32428024652D+03
|
2019-04-01 12:09:35 +02:00
|
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
2019-04-09 14:51:49 +02:00
|
|
|
DE(Corr)= -0.54794199 E(Corr)= -324.26267895
|
|
|
|
|
NORM(A)= 0.10380190D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 2
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 2.6478856D-01 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.5498822018
|
|
|
|
|
DE(Corr)= -0.55816940 E(CORR)= -324.27290636 Delta=-1.02D-02
|
|
|
|
|
NORM(A)= 0.10395834D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 3
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 2.2472767D-01 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.5548577629
|
|
|
|
|
DE(Corr)= -0.55925861 E(CORR)= -324.27399557 Delta=-1.09D-03
|
|
|
|
|
NORM(A)= 0.10443285D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 4
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 1.6503985D-01 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.5703919572
|
|
|
|
|
DE(Corr)= -0.56107090 E(CORR)= -324.27580786 Delta=-1.81D-03
|
|
|
|
|
NORM(A)= 0.10713327D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 5
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 6.5220839D-02 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.5658236786
|
|
|
|
|
DE(Corr)= -0.56798092 E(CORR)= -324.28271788 Delta=-6.91D-03
|
|
|
|
|
NORM(A)= 0.10626269D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 6
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 5.4005241D-03 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.5661712673
|
|
|
|
|
DE(Corr)= -0.56600703 E(CORR)= -324.28074399 Delta= 1.97D-03
|
|
|
|
|
NORM(A)= 0.10635878D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 7
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 6.5107365D-04 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.5661691802
|
|
|
|
|
DE(Corr)= -0.56616929 E(CORR)= -324.28090625 Delta=-1.62D-04
|
|
|
|
|
NORM(A)= 0.10636159D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 8
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 2.8859185D-04 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.5661676354
|
|
|
|
|
DE(Corr)= -0.56617082 E(CORR)= -324.28090778 Delta=-1.53D-06
|
|
|
|
|
NORM(A)= 0.10636022D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 9
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 1.1504715D-04 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.5661688467
|
|
|
|
|
DE(Corr)= -0.56616820 E(CORR)= -324.28090516 Delta= 2.62D-06
|
|
|
|
|
NORM(A)= 0.10636058D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 10
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 3.6800074D-05 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.5661688260
|
|
|
|
|
DE(Corr)= -0.56616875 E(CORR)= -324.28090571 Delta=-5.45D-07
|
|
|
|
|
NORM(A)= 0.10636062D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 11
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 1.3412782D-05 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.5661688075
|
|
|
|
|
DE(Corr)= -0.56616876 E(CORR)= -324.28090572 Delta=-1.36D-08
|
|
|
|
|
NORM(A)= 0.10636064D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 12
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
|
|
|
NAB= 81 NAA= 36 NBB= 36.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 5.1816886D-06 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.5661688311
|
|
|
|
|
DE(Corr)= -0.56616881 E(CORR)= -324.28090577 Delta=-5.15D-08
|
|
|
|
|
NORM(A)= 0.10636066D+01
|
|
|
|
|
CI/CC converged in 12 iterations to DelEn=-5.15D-08 Conv= 1.00D-07 ErrA1= 5.18D-06 Conv= 1.00D-05
|
|
|
|
|
Largest amplitude= 8.97D-02
|
|
|
|
|
Time for triples= 836.96 seconds.
|
|
|
|
|
T4(CCSD)= -0.79822287D-02
|
|
|
|
|
T5(CCSD)= 0.21209897D-03
|
|
|
|
|
CCSD(T)= -0.32428867590D+03
|
2019-04-01 12:09:35 +02:00
|
|
|
Discarding MO integrals.
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 913 at Tue Apr 9 13:25:37 2019, MaxMem= 33554432 cpu: 870.4
|
2019-04-01 12:09:35 +02:00
|
|
|
(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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
|
|
|
(PIG) (SGU) (SGG)
|
|
|
|
|
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU)
|
2019-04-09 14:51:49 +02:00
|
|
|
(PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG)
|
2019-04-01 12:09:35 +02:00
|
|
|
(SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
|
|
|
|
(SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU)
|
2019-04-09 14:51:49 +02:00
|
|
|
(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (SGG) (DLTG)
|
|
|
|
|
(DLTG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG)
|
2019-04-01 12:09:35 +02:00
|
|
|
(SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG)
|
2019-04-09 14:51:49 +02:00
|
|
|
(SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG)
|
|
|
|
|
(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
|
|
|
|
|
(SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
|
|
|
|
(PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PHIU) (PHIU)
|
|
|
|
|
(PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) (DLTU)
|
|
|
|
|
(PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
|
|
|
|
|
(DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
|
2019-04-01 12:09:35 +02:00
|
|
|
The electronic state is 1-SGG.
|
2019-04-09 14:51:49 +02:00
|
|
|
Alpha occ. eigenvalues -- -40.46583 -40.46583 -2.78486 -2.78471 -1.50700
|
|
|
|
|
Alpha occ. eigenvalues -- -1.50550 -1.50550 -1.50516 -1.50516 -1.50477
|
|
|
|
|
Alpha occ. eigenvalues -- -0.16738
|
|
|
|
|
Alpha virt. eigenvalues -- 0.00287 0.02183 0.02183 0.03159 0.04092
|
|
|
|
|
Alpha virt. eigenvalues -- 0.04092 0.04992 0.08596 0.08596 0.08912
|
|
|
|
|
Alpha virt. eigenvalues -- 0.11604 0.12025 0.12231 0.12231 0.16768
|
|
|
|
|
Alpha virt. eigenvalues -- 0.16768 0.18749 0.19658 0.19658 0.21648
|
|
|
|
|
Alpha virt. eigenvalues -- 0.21648 0.26209 0.27724 0.27724 0.28734
|
|
|
|
|
Alpha virt. eigenvalues -- 0.30559 0.31888 0.31888 0.35120 0.35120
|
|
|
|
|
Alpha virt. eigenvalues -- 0.47782 0.50147 0.50147 0.51623 0.51623
|
|
|
|
|
Alpha virt. eigenvalues -- 0.55239 0.55239 0.55469 0.55685 0.55685
|
|
|
|
|
Alpha virt. eigenvalues -- 0.56019 0.56019 0.61484 0.61484 0.62253
|
|
|
|
|
Alpha virt. eigenvalues -- 0.62253 0.64640 0.67413 0.68836 0.68836
|
|
|
|
|
Alpha virt. eigenvalues -- 0.72732 0.72732 0.88897 0.88897 0.98608
|
|
|
|
|
Alpha virt. eigenvalues -- 1.15905 1.22459 1.72882 1.72882 1.79296
|
|
|
|
|
Alpha virt. eigenvalues -- 1.79296 1.86915 2.21680 3.50466 3.50466
|
|
|
|
|
Alpha virt. eigenvalues -- 3.50520 3.50520 3.51495 3.51495 3.53524
|
|
|
|
|
Alpha virt. eigenvalues -- 3.55657 3.55657 3.66988 5.00241 5.08569
|
|
|
|
|
Alpha virt. eigenvalues -- 8.39391 8.39391 8.43912 8.43912 8.49937
|
|
|
|
|
Alpha virt. eigenvalues -- 8.75194 12.49836 12.49836 12.49841 12.49841
|
|
|
|
|
Alpha virt. eigenvalues -- 12.49883 12.49883 12.49919 12.49976 12.49976
|
|
|
|
|
Alpha virt. eigenvalues -- 12.49980 12.49980 12.50106 12.50106 12.50148
|
|
|
|
|
Alpha virt. eigenvalues -- 14.70548 14.70548 14.70577 14.70577 14.71133
|
|
|
|
|
Alpha virt. eigenvalues -- 14.71133 14.72304 14.73446 14.73446 14.79165
|
|
|
|
|
Alpha virt. eigenvalues -- 25.67616 25.97200
|
2019-04-01 12:09:35 +02:00
|
|
|
Molecular Orbital Coefficients:
|
|
|
|
|
1 2 3 4 5
|
|
|
|
|
(SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- -40.46583 -40.46583 -2.78486 -2.78471 -1.50700
|
|
|
|
|
1 1 Na 1S 0.70693 0.70693 -0.17356 -0.17359 0.00085
|
|
|
|
|
2 2S 0.00060 0.00061 0.58007 0.58009 -0.00358
|
|
|
|
|
3 3S 0.00004 0.00000 0.00215 0.00443 0.00016
|
|
|
|
|
4 4S 0.00010 0.00012 0.17229 0.17195 0.00372
|
|
|
|
|
5 5S 0.00001 0.00000 -0.00050 0.00092 -0.00039
|
|
|
|
|
6 6S 0.00000 0.00000 0.00005 0.00007 -0.00013
|
|
|
|
|
7 7S 0.00005 0.00003 0.00107 0.00156 -0.00224
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.00012 0.00012 0.00196 0.00204 0.70563
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PZ -0.00004 -0.00001 0.00028 0.00019 0.00275
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PZ -0.00001 0.00000 -0.00064 -0.00264 0.00102
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00000 0.00018 0.00032 -0.00035
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 12PZ -0.00009 -0.00008 0.00031 0.00035 -0.00043
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 13PZ -0.00002 -0.00002 0.00127 0.00112 0.00078
|
|
|
|
|
26 14D 0 0.00001 0.00000 0.00004 -0.00044 0.00058
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00001 0.00000 0.00054 0.00086 -0.00063
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00002 0.00103
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 -0.00001 0.00000 -0.00037 0.00013 -0.00008
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S -0.70693 0.70693 -0.17356 0.17359 0.00085
|
|
|
|
|
61 2S -0.00060 0.00061 0.58007 -0.58009 -0.00358
|
|
|
|
|
62 3S -0.00004 0.00000 0.00215 -0.00443 0.00016
|
|
|
|
|
63 4S -0.00010 0.00012 0.17229 -0.17195 0.00372
|
|
|
|
|
64 5S -0.00001 0.00000 -0.00050 -0.00092 -0.00039
|
|
|
|
|
65 6S 0.00000 0.00000 0.00005 -0.00007 -0.00013
|
|
|
|
|
66 7S -0.00005 0.00003 0.00107 -0.00156 -0.00224
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 8PZ 0.00012 -0.00012 -0.00196 0.00204 -0.70563
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 9PZ -0.00004 0.00001 -0.00028 0.00019 -0.00275
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
75 10PZ -0.00001 0.00000 0.00064 -0.00264 -0.00102
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
78 11PZ 0.00000 0.00000 -0.00018 0.00032 0.00035
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
81 12PZ -0.00009 0.00008 -0.00031 0.00035 0.00043
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
84 13PZ -0.00002 0.00002 -0.00127 0.00112 -0.00078
|
|
|
|
|
85 14D 0 -0.00001 0.00000 0.00004 0.00044 0.00058
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 -0.00001 0.00000 0.00054 -0.00086 -0.00063
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 0.00000 -0.00002 0.00103
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 -0.00001 0.00000 0.00037 0.00013 0.00008
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
6 7 8 9 10
|
|
|
|
|
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- -1.50550 -1.50550 -1.50516 -1.50516 -1.50477
|
|
|
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00123
|
|
|
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00518
|
|
|
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.02111
|
|
|
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00303
|
|
|
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00147
|
|
|
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
|
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00211
|
|
|
|
|
8 8PX 0.00000 0.70640 0.70669 0.00000 0.00000
|
|
|
|
|
9 8PY 0.70640 0.00000 0.00000 0.70669 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.70728
|
|
|
|
|
11 9PX 0.00000 0.00178 0.00044 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00178 0.00000 0.00000 0.00044 0.00000
|
|
|
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01156
|
|
|
|
|
14 10PX 0.00000 0.00132 0.00188 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00132 0.00000 0.00000 0.00188 0.00000
|
|
|
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00515
|
|
|
|
|
17 11PX 0.00000 -0.00042 -0.00089 0.00000 0.00000
|
|
|
|
|
18 11PY -0.00042 0.00000 0.00000 -0.00089 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00041
|
|
|
|
|
20 12PX 0.00000 -0.00014 -0.00024 0.00000 0.00000
|
|
|
|
|
21 12PY -0.00014 0.00000 0.00000 -0.00024 0.00000
|
|
|
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00077
|
|
|
|
|
23 13PX 0.00000 0.00032 0.00055 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00032 0.00000 0.00000 0.00055 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
|
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00661
|
|
|
|
|
27 14D+1 0.00000 0.00089 0.00221 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.00089 0.00000 0.00000 0.00221 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00302
|
|
|
|
|
32 15D+1 0.00000 -0.00078 -0.00050 0.00000 0.00000
|
|
|
|
|
33 15D-1 -0.00078 0.00000 0.00000 -0.00050 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
|
|
|
37 16D+1 0.00000 0.00005 0.00006 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00005 0.00000 0.00000 0.00006 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00107
|
|
|
|
|
42 17D+1 0.00000 0.00098 0.00096 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00098 0.00000 0.00000 0.00096 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.00247
|
|
|
|
|
47 18F+1 0.00000 0.00034 -0.00095 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00034 0.00000 0.00000 -0.00095 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00123
|
|
|
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00518
|
|
|
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 -0.02111
|
|
|
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00303
|
|
|
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 -0.00147
|
|
|
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
|
|
|
66 7S 0.00000 0.00000 0.00000 0.00000 -0.00211
|
|
|
|
|
67 8PX 0.00000 0.70640 -0.70669 0.00000 0.00000
|
|
|
|
|
68 8PY 0.70640 0.00000 0.00000 -0.70669 0.00000
|
|
|
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.70728
|
|
|
|
|
70 9PX 0.00000 0.00178 -0.00044 0.00000 0.00000
|
|
|
|
|
71 9PY 0.00178 0.00000 0.00000 -0.00044 0.00000
|
|
|
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01156
|
|
|
|
|
73 10PX 0.00000 0.00132 -0.00188 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00132 0.00000 0.00000 -0.00188 0.00000
|
|
|
|
|
75 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00515
|
|
|
|
|
76 11PX 0.00000 -0.00042 0.00089 0.00000 0.00000
|
|
|
|
|
77 11PY -0.00042 0.00000 0.00000 0.00089 0.00000
|
|
|
|
|
78 11PZ 0.00000 0.00000 0.00000 0.00000 0.00041
|
|
|
|
|
79 12PX 0.00000 -0.00014 0.00024 0.00000 0.00000
|
|
|
|
|
80 12PY -0.00014 0.00000 0.00000 0.00024 0.00000
|
|
|
|
|
81 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00077
|
|
|
|
|
82 13PX 0.00000 0.00032 -0.00055 0.00000 0.00000
|
|
|
|
|
83 13PY 0.00032 0.00000 0.00000 -0.00055 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
|
|
|
85 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00661
|
|
|
|
|
86 14D+1 0.00000 -0.00089 0.00221 0.00000 0.00000
|
|
|
|
|
87 14D-1 -0.00089 0.00000 0.00000 0.00221 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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90 15D 0 0.00000 0.00000 0.00000 0.00000 -0.00302
|
|
|
|
|
91 15D+1 0.00000 0.00078 -0.00050 0.00000 0.00000
|
|
|
|
|
92 15D-1 0.00078 0.00000 0.00000 -0.00050 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
|
|
|
96 16D+1 0.00000 -0.00005 0.00006 0.00000 0.00000
|
|
|
|
|
97 16D-1 -0.00005 0.00000 0.00000 0.00006 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
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|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 0.00000 0.00000 -0.00107
|
|
|
|
|
101 17D+1 0.00000 -0.00098 0.00096 0.00000 0.00000
|
|
|
|
|
102 17D-1 -0.00098 0.00000 0.00000 0.00096 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 0.00000 0.00000 -0.00247
|
|
|
|
|
106 18F+1 0.00000 0.00034 0.00095 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.00034 0.00000 0.00000 0.00095 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
11 12 13 14 15
|
|
|
|
|
(SGG)--O (SGU)--V (PIU)--V (PIU)--V (SGG)--V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- -0.16738 0.00287 0.02183 0.02183 0.03159
|
|
|
|
|
1 1 Na 1S 0.02680 0.01356 0.00000 0.00000 -0.00377
|
|
|
|
|
2 2S -0.10746 -0.05669 0.00000 0.00000 0.01784
|
|
|
|
|
3 3S 0.31459 0.20177 0.00000 0.00000 -0.38284
|
|
|
|
|
4 4S -0.10183 -0.07570 0.00000 0.00000 0.06895
|
|
|
|
|
5 5S 0.27728 -0.45358 0.00000 0.00000 0.75812
|
|
|
|
|
6 6S -0.00058 0.00000 0.00000 0.00000 -0.00176
|
|
|
|
|
7 7S -0.01088 0.01406 0.00000 0.00000 -0.05140
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 -0.03880 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 -0.03880 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.03548 -0.03119 0.00000 0.00000 -0.03345
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.09800 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.09800 0.00000 0.00000
|
|
|
|
|
13 9PZ -0.03639 0.04745 0.00000 0.00000 0.13670
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 -0.10241 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 -0.10241 0.00000 0.00000
|
|
|
|
|
16 10PZ -0.04887 0.15125 0.00000 0.00000 -0.26562
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.57031 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.57031 0.00000 0.00000
|
|
|
|
|
19 11PZ -0.00172 0.59945 0.00000 0.00000 1.24377
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00235 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00235 0.00000 0.00000
|
|
|
|
|
22 12PZ 0.00035 0.00048 0.00000 0.00000 0.00261
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 -0.00452 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 -0.00452 0.00000 0.00000
|
|
|
|
|
25 13PZ 0.00034 -0.00189 0.00000 0.00000 -0.00224
|
|
|
|
|
26 14D 0 0.00769 0.00605 0.00000 0.00000 -0.00534
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.00524 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 -0.00524 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00659 -0.02355 0.00000 0.00000 0.07023
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00324 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00324 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00005 0.00001 0.00000 0.00000 0.00002
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00089 -0.00018 0.00000 0.00000 0.00009
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 -0.00029 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 -0.00237 -0.00024 0.00000 0.00000 -0.02052
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 -0.00001 0.00000 0.00000 0.00000 0.00001
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.02680 -0.01356 0.00000 0.00000 -0.00377
|
|
|
|
|
61 2S -0.10746 0.05669 0.00000 0.00000 0.01784
|
|
|
|
|
62 3S 0.31459 -0.20177 0.00000 0.00000 -0.38284
|
|
|
|
|
63 4S -0.10183 0.07570 0.00000 0.00000 0.06895
|
|
|
|
|
64 5S 0.27728 0.45358 0.00000 0.00000 0.75812
|
|
|
|
|
65 6S -0.00058 0.00000 0.00000 0.00000 -0.00176
|
|
|
|
|
66 7S -0.01088 -0.01406 0.00000 0.00000 -0.05140
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 -0.03880 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 -0.03880 0.00000 0.00000
|
|
|
|
|
69 8PZ -0.03548 -0.03119 0.00000 0.00000 0.03345
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.09800 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.09800 0.00000 0.00000
|
|
|
|
|
72 9PZ 0.03639 0.04745 0.00000 0.00000 -0.13670
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 -0.10241 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 -0.10241 0.00000 0.00000
|
|
|
|
|
75 10PZ 0.04887 0.15125 0.00000 0.00000 0.26562
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.57031 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.57031 0.00000 0.00000
|
|
|
|
|
78 11PZ 0.00172 0.59945 0.00000 0.00000 -1.24377
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00235 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00235 0.00000 0.00000
|
|
|
|
|
81 12PZ -0.00035 0.00048 0.00000 0.00000 -0.00261
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 -0.00452 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 -0.00452 0.00000 0.00000
|
|
|
|
|
84 13PZ -0.00034 -0.00189 0.00000 0.00000 0.00224
|
|
|
|
|
85 14D 0 0.00769 -0.00605 0.00000 0.00000 -0.00534
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00524 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00524 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00659 0.02355 0.00000 0.00000 0.07023
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 -0.00324 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 -0.00324 0.00000 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00005 -0.00001 0.00000 0.00000 0.00002
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00089 0.00018 0.00000 0.00000 0.00009
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00029 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00237 -0.00024 0.00000 0.00000 0.02052
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
16 17 18 19 20
|
|
|
|
|
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.04092 0.04092 0.04992 0.08596 0.08596
|
|
|
|
|
1 1 Na 1S 0.00000 0.00000 0.01397 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 -0.05054 0.00000 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 -0.08992 0.00000 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 0.01334 0.00000 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 4.88784 0.00000 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 -0.00185 0.00000 0.00000
|
|
|
|
|
7 7S 0.00000 0.00000 -0.06916 0.00000 0.00000
|
|
|
|
|
8 8PX -0.01703 0.00000 0.00000 0.00000 -0.06702
|
|
|
|
|
9 8PY 0.00000 -0.01703 0.00000 -0.06702 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.00000 -0.02642 0.00000 0.00000
|
|
|
|
|
11 9PX 0.08917 0.00000 0.00000 0.00000 -0.10724
|
|
|
|
|
12 9PY 0.00000 0.08917 0.00000 -0.10724 0.00000
|
|
|
|
|
13 9PZ 0.00000 0.00000 -0.02708 0.00000 0.00000
|
|
|
|
|
14 10PX -0.44332 0.00000 0.00000 0.00000 1.07666
|
|
|
|
|
15 10PY 0.00000 -0.44332 0.00000 1.07666 0.00000
|
|
|
|
|
16 10PZ 0.00000 0.00000 -0.64699 0.00000 0.00000
|
|
|
|
|
17 11PX 1.84102 0.00000 0.00000 0.00000 -0.75511
|
|
|
|
|
18 11PY 0.00000 1.84102 0.00000 -0.75511 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00000 -1.67874 0.00000 0.00000
|
|
|
|
|
20 12PX 0.00305 0.00000 0.00000 0.00000 -0.00906
|
|
|
|
|
21 12PY 0.00000 0.00305 0.00000 -0.00906 0.00000
|
|
|
|
|
22 12PZ 0.00000 0.00000 -0.00230 0.00000 0.00000
|
|
|
|
|
23 13PX -0.00454 0.00000 0.00000 0.00000 0.01080
|
|
|
|
|
24 13PY 0.00000 -0.00454 0.00000 0.01080 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00000 0.00109 0.00000 0.00000
|
|
|
|
|
26 14D 0 0.00000 0.00000 -0.05568 0.00000 0.00000
|
|
|
|
|
27 14D+1 0.00372 0.00000 0.00000 0.00000 -0.01744
|
|
|
|
|
28 14D-1 0.00000 0.00372 0.00000 -0.01744 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00000 0.00000 0.24173 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.07600 0.00000 0.00000 0.00000 0.04088
|
|
|
|
|
33 15D-1 0.00000 0.07600 0.00000 0.04088 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00003 0.00000 0.00000 0.00000 -0.00007
|
|
|
|
|
38 16D-1 0.00000 0.00003 0.00000 -0.00007 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
|
|
|
42 17D+1 0.00050 0.00000 0.00000 0.00000 -0.00080
|
|
|
|
|
43 17D-1 0.00000 0.00050 0.00000 -0.00080 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00000 0.00000 -0.00089 0.00000 0.00000
|
|
|
|
|
47 18F+1 -0.01347 0.00000 0.00000 0.00000 0.00480
|
|
|
|
|
48 18F-1 0.00000 -0.01347 0.00000 0.00480 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00000 0.00000 -0.01397 0.00000 0.00000
|
|
|
|
|
61 2S 0.00000 0.00000 0.05054 0.00000 0.00000
|
|
|
|
|
62 3S 0.00000 0.00000 0.08992 0.00000 0.00000
|
|
|
|
|
63 4S 0.00000 0.00000 -0.01334 0.00000 0.00000
|
|
|
|
|
64 5S 0.00000 0.00000 -4.88784 0.00000 0.00000
|
|
|
|
|
65 6S 0.00000 0.00000 0.00185 0.00000 0.00000
|
|
|
|
|
66 7S 0.00000 0.00000 0.06916 0.00000 0.00000
|
|
|
|
|
67 8PX 0.01703 0.00000 0.00000 0.00000 -0.06702
|
|
|
|
|
68 8PY 0.00000 0.01703 0.00000 -0.06702 0.00000
|
|
|
|
|
69 8PZ 0.00000 0.00000 -0.02642 0.00000 0.00000
|
|
|
|
|
70 9PX -0.08917 0.00000 0.00000 0.00000 -0.10724
|
|
|
|
|
71 9PY 0.00000 -0.08917 0.00000 -0.10724 0.00000
|
|
|
|
|
72 9PZ 0.00000 0.00000 -0.02708 0.00000 0.00000
|
|
|
|
|
73 10PX 0.44332 0.00000 0.00000 0.00000 1.07666
|
|
|
|
|
74 10PY 0.00000 0.44332 0.00000 1.07666 0.00000
|
|
|
|
|
75 10PZ 0.00000 0.00000 -0.64699 0.00000 0.00000
|
|
|
|
|
76 11PX -1.84102 0.00000 0.00000 0.00000 -0.75511
|
|
|
|
|
77 11PY 0.00000 -1.84102 0.00000 -0.75511 0.00000
|
|
|
|
|
78 11PZ 0.00000 0.00000 -1.67874 0.00000 0.00000
|
|
|
|
|
79 12PX -0.00305 0.00000 0.00000 0.00000 -0.00906
|
|
|
|
|
80 12PY 0.00000 -0.00305 0.00000 -0.00906 0.00000
|
|
|
|
|
81 12PZ 0.00000 0.00000 -0.00230 0.00000 0.00000
|
|
|
|
|
82 13PX 0.00454 0.00000 0.00000 0.00000 0.01080
|
|
|
|
|
83 13PY 0.00000 0.00454 0.00000 0.01080 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00000 0.00109 0.00000 0.00000
|
|
|
|
|
85 14D 0 0.00000 0.00000 0.05568 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00372 0.00000 0.00000 0.00000 0.01744
|
|
|
|
|
87 14D-1 0.00000 0.00372 0.00000 0.01744 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00000 0.00000 -0.24173 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.07600 0.00000 0.00000 0.00000 -0.04088
|
|
|
|
|
92 15D-1 0.00000 0.07600 0.00000 -0.04088 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00003 0.00000 0.00000 0.00000 0.00007
|
|
|
|
|
97 16D-1 0.00000 0.00003 0.00000 0.00007 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00050 0.00000 0.00000 0.00000 0.00080
|
|
|
|
|
102 17D-1 0.00000 0.00050 0.00000 0.00080 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 -0.00089 0.00000 0.00000
|
|
|
|
|
106 18F+1 0.01347 0.00000 0.00000 0.00000 0.00480
|
|
|
|
|
107 18F-1 0.00000 0.01347 0.00000 0.00480 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
21 22 23 24 25
|
2019-04-09 14:51:49 +02:00
|
|
|
(SGG)--V (SGU)--V (SGG)--V (PIG)--V (PIG)--V
|
|
|
|
|
Eigenvalues -- 0.08912 0.11604 0.12025 0.12231 0.12231
|
|
|
|
|
1 1 Na 1S 0.01217 -0.00509 0.01623 0.00000 0.00000
|
|
|
|
|
2 2S -0.06294 0.00277 -0.08688 0.00000 0.00000
|
|
|
|
|
3 3S 0.72876 0.86729 1.65167 0.00000 0.00000
|
|
|
|
|
4 4S -0.21349 -0.24412 -0.38794 0.00000 0.00000
|
|
|
|
|
5 5S -0.48240 10.85713 -1.23382 0.00000 0.00000
|
|
|
|
|
6 6S 0.00319 0.00540 0.00791 0.00000 0.00000
|
|
|
|
|
7 7S 0.14174 0.23308 0.29105 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 -0.05980 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.05980
|
|
|
|
|
10 8PZ 0.06529 0.02451 -0.05012 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 -0.15332 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.15332
|
|
|
|
|
13 9PZ 0.04391 -0.18601 -0.18945 0.00000 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 1.74524 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 1.74524
|
|
|
|
|
16 10PZ -0.78663 -5.76833 1.11073 0.00000 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 -1.50058 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 -1.50058
|
|
|
|
|
19 11PZ 1.13184 -0.96673 -0.62834 0.00000 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 -0.00989 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 -0.00989
|
|
|
|
|
22 12PZ 0.00683 -0.00369 -0.00569 0.00000 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 0.01108 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.01108
|
|
|
|
|
25 13PZ -0.00918 0.00299 -0.00182 0.00000 0.00000
|
|
|
|
|
26 14D 0 0.04844 -0.06168 0.04716 0.00000 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00555 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00555
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 -0.14364 0.95222 -0.16498 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.01381 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 -0.01381
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00014 -0.00017 0.00005 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00071 -0.00103 0.00164 0.00000 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00179 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00179
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00782 -0.07206 0.07334 0.00000 0.00000
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.02752 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.02752
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 -0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.01217 0.00509 0.01623 0.00000 0.00000
|
|
|
|
|
61 2S -0.06294 -0.00277 -0.08688 0.00000 0.00000
|
|
|
|
|
62 3S 0.72876 -0.86729 1.65167 0.00000 0.00000
|
|
|
|
|
63 4S -0.21349 0.24412 -0.38794 0.00000 0.00000
|
|
|
|
|
64 5S -0.48240 -10.85713 -1.23382 0.00000 0.00000
|
|
|
|
|
65 6S 0.00319 -0.00540 0.00791 0.00000 0.00000
|
|
|
|
|
66 7S 0.14174 -0.23308 0.29105 0.00000 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.05980 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.05980
|
|
|
|
|
69 8PZ -0.06529 0.02451 0.05012 0.00000 0.00000
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.15332 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.15332
|
|
|
|
|
72 9PZ -0.04391 -0.18601 0.18945 0.00000 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 -1.74524 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 0.00000 -1.74524
|
|
|
|
|
75 10PZ 0.78663 -5.76833 -1.11073 0.00000 0.00000
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 1.50058 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 0.00000 1.50058
|
|
|
|
|
78 11PZ -1.13184 -0.96673 0.62834 0.00000 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00989 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.00000 0.00989
|
|
|
|
|
81 12PZ -0.00683 -0.00369 0.00569 0.00000 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 -0.01108 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 0.00000 -0.01108
|
|
|
|
|
84 13PZ 0.00918 0.00299 0.00182 0.00000 0.00000
|
|
|
|
|
85 14D 0 0.04844 0.06168 0.04716 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00555 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.00000 0.00555
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 -0.14364 -0.95222 -0.16498 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 -0.01381 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 0.00000 -0.01381
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00014 0.00017 0.00005 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00071 0.00103 0.00164 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00179 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 0.00000 0.00179
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 -0.00782 -0.07206 -0.07334 0.00000 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 -0.02752 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.00000 -0.02752
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
26 27 28 29 30
|
|
|
|
|
(DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.16768 0.16768 0.18749 0.19658 0.19658
|
|
|
|
|
1 1 Na 1S 0.00000 0.00000 -0.02441 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.12128 0.00000 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 -1.20652 0.00000 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 0.38476 0.00000 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 5.35028 0.00000 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 -0.00475 0.00000 0.00000
|
|
|
|
|
7 7S 0.00000 0.00000 -0.23358 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.01779
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.01779 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.00000 0.00652 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.04641
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 -0.04641 0.00000
|
|
|
|
|
13 9PZ 0.00000 0.00000 -0.34868 0.00000 0.00000
|
|
|
|
|
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18 11PY 0.00000 0.00000 0.00000 -0.17213 0.00000
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19 11PZ 0.00000 0.00000 -1.18523 0.00000 0.00000
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20 12PX 0.00000 0.00000 0.00000 0.00000 -0.00105
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21 12PY 0.00000 0.00000 0.00000 -0.00105 0.00000
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22 12PZ 0.00000 0.00000 -0.01120 0.00000 0.00000
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23 13PX 0.00000 0.00000 0.00000 0.00000 0.00251
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24 13PY 0.00000 0.00000 0.00000 0.00251 0.00000
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25 13PZ 0.00000 0.00000 0.01077 0.00000 0.00000
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26 14D 0 0.00000 0.00000 -0.11354 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.17914
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28 14D-1 0.00000 0.00000 0.00000 -0.17914 0.00000
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29 14D+2 -0.17470 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 -0.17470 0.00000 0.00000 0.00000
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31 15D 0 0.00000 0.00000 0.78929 0.00000 0.00000
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32 15D+1 0.00000 0.00000 0.00000 0.00000 0.78935
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33 15D-1 0.00000 0.00000 0.00000 0.78935 0.00000
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34 15D+2 0.72742 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.72742 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00000 -0.00019 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.00026
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38 16D-1 0.00000 0.00000 0.00000 -0.00026 0.00000
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39 16D+2 -0.00034 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 -0.00034 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00409 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00660
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43 17D-1 0.00000 0.00000 0.00000 0.00660 0.00000
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44 17D+2 0.00525 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00525 0.00000 0.00000 0.00000
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46 18F 0 0.00000 0.00000 0.00776 0.00000 0.00000
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47 18F+1 0.00000 0.00000 0.00000 0.00000 0.02107
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48 18F-1 0.00000 0.00000 0.00000 0.02107 0.00000
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49 18F+2 0.02090 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.02090 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00001
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55 19F-1 0.00000 0.00000 0.00000 0.00001 0.00000
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56 19F+2 -0.00001 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 -0.00001 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 2 Na 1S 0.00000 0.00000 0.02441 0.00000 0.00000
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61 2S 0.00000 0.00000 -0.12128 0.00000 0.00000
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62 3S 0.00000 0.00000 1.20652 0.00000 0.00000
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63 4S 0.00000 0.00000 -0.38476 0.00000 0.00000
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64 5S 0.00000 0.00000 -5.35028 0.00000 0.00000
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65 6S 0.00000 0.00000 0.00475 0.00000 0.00000
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66 7S 0.00000 0.00000 0.23358 0.00000 0.00000
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67 8PX 0.00000 0.00000 0.00000 0.00000 0.01779
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68 8PY 0.00000 0.00000 0.00000 0.01779 0.00000
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69 8PZ 0.00000 0.00000 0.00652 0.00000 0.00000
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70 9PX 0.00000 0.00000 0.00000 0.00000 -0.04641
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71 9PY 0.00000 0.00000 0.00000 -0.04641 0.00000
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72 9PZ 0.00000 0.00000 -0.34868 0.00000 0.00000
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73 10PX 0.00000 0.00000 0.00000 0.00000 0.37103
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74 10PY 0.00000 0.00000 0.00000 0.37103 0.00000
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75 10PZ 0.00000 0.00000 -0.71111 0.00000 0.00000
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76 11PX 0.00000 0.00000 0.00000 0.00000 -0.17213
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77 11PY 0.00000 0.00000 0.00000 -0.17213 0.00000
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78 11PZ 0.00000 0.00000 -1.18523 0.00000 0.00000
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79 12PX 0.00000 0.00000 0.00000 0.00000 -0.00105
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80 12PY 0.00000 0.00000 0.00000 -0.00105 0.00000
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81 12PZ 0.00000 0.00000 -0.01120 0.00000 0.00000
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82 13PX 0.00000 0.00000 0.00000 0.00000 0.00251
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83 13PY 0.00000 0.00000 0.00000 0.00251 0.00000
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84 13PZ 0.00000 0.00000 0.01077 0.00000 0.00000
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85 14D 0 0.00000 0.00000 0.11354 0.00000 0.00000
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86 14D+1 0.00000 0.00000 0.00000 0.00000 0.17914
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87 14D-1 0.00000 0.00000 0.00000 0.17914 0.00000
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88 14D+2 -0.17470 0.00000 0.00000 0.00000 0.00000
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89 14D-2 0.00000 -0.17470 0.00000 0.00000 0.00000
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90 15D 0 0.00000 0.00000 -0.78929 0.00000 0.00000
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91 15D+1 0.00000 0.00000 0.00000 0.00000 -0.78935
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92 15D-1 0.00000 0.00000 0.00000 -0.78935 0.00000
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93 15D+2 0.72742 0.00000 0.00000 0.00000 0.00000
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94 15D-2 0.00000 0.72742 0.00000 0.00000 0.00000
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95 16D 0 0.00000 0.00000 0.00019 0.00000 0.00000
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96 16D+1 0.00000 0.00000 0.00000 0.00000 0.00026
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97 16D-1 0.00000 0.00000 0.00000 0.00026 0.00000
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98 16D+2 -0.00034 0.00000 0.00000 0.00000 0.00000
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99 16D-2 0.00000 -0.00034 0.00000 0.00000 0.00000
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100 17D 0 0.00000 0.00000 -0.00409 0.00000 0.00000
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101 17D+1 0.00000 0.00000 0.00000 0.00000 -0.00660
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102 17D-1 0.00000 0.00000 0.00000 -0.00660 0.00000
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103 17D+2 0.00525 0.00000 0.00000 0.00000 0.00000
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104 17D-2 0.00000 0.00525 0.00000 0.00000 0.00000
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105 18F 0 0.00000 0.00000 0.00776 0.00000 0.00000
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106 18F+1 0.00000 0.00000 0.00000 0.00000 0.02107
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107 18F-1 0.00000 0.00000 0.00000 0.02107 0.00000
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108 18F+2 -0.02090 0.00000 0.00000 0.00000 0.00000
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109 18F-2 0.00000 -0.02090 0.00000 0.00000 0.00000
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110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00001
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114 19F-1 0.00000 0.00000 0.00000 0.00001 0.00000
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115 19F+2 0.00001 0.00000 0.00000 0.00000 0.00000
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116 19F-2 0.00000 0.00001 0.00000 0.00000 0.00000
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117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
31 32 33 34 35
|
|
|
|
|
(DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.21648 0.21648 0.26209 0.27724 0.27724
|
|
|
|
|
1 1 Na 1S 0.00000 0.00000 -0.00114 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.00469 0.00000 0.00000
|
|
|
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3 3S 0.00000 0.00000 1.57447 0.00000 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 -0.15536 0.00000 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 -0.81952 0.00000 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 0.00840 0.00000 0.00000
|
|
|
|
|
7 7S 0.00000 0.00000 0.18192 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.02004
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.02004 0.00000
|
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10 8PZ 0.00000 0.00000 -0.09384 0.00000 0.00000
|
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|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.16249
|
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12 9PY 0.00000 0.00000 0.00000 -0.16249 0.00000
|
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13 9PZ 0.00000 0.00000 -0.01450 0.00000 0.00000
|
|
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|
14 10PX 0.00000 0.00000 0.00000 0.00000 2.58169
|
|
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|
|
15 10PY 0.00000 0.00000 0.00000 2.58169 0.00000
|
|
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16 10PZ 0.00000 0.00000 0.48602 0.00000 0.00000
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17 11PX 0.00000 0.00000 0.00000 0.00000 -0.56780
|
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18 11PY 0.00000 0.00000 0.00000 -0.56780 0.00000
|
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19 11PZ 0.00000 0.00000 0.38759 0.00000 0.00000
|
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|
20 12PX 0.00000 0.00000 0.00000 0.00000 -0.00371
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21 12PY 0.00000 0.00000 0.00000 -0.00371 0.00000
|
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22 12PZ 0.00000 0.00000 0.00264 0.00000 0.00000
|
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|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00225
|
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|
24 13PY 0.00000 0.00000 0.00000 0.00225 0.00000
|
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|
25 13PZ 0.00000 0.00000 -0.02212 0.00000 0.00000
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|
26 14D 0 0.00000 0.00000 0.26786 0.00000 0.00000
|
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|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.26444
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.26444 0.00000
|
|
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|
|
29 14D+2 -0.22488 0.00000 0.00000 0.00000 0.00000
|
|
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|
|
30 14D-2 0.00000 -0.22488 0.00000 0.00000 0.00000
|
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|
31 15D 0 0.00000 0.00000 -1.45463 0.00000 0.00000
|
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|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -2.21314
|
|
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|
|
33 15D-1 0.00000 0.00000 0.00000 -2.21314 0.00000
|
|
|
|
|
34 15D+2 1.06902 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 1.06902 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
|
|
|
39 16D+2 -0.00041 0.00000 0.00000 0.00000 0.00000
|
|
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|
|
40 16D-2 0.00000 -0.00041 0.00000 0.00000 0.00000
|
|
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|
41 17D 0 0.00000 0.00000 -0.00715 0.00000 0.00000
|
|
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|
42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.00473
|
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43 17D-1 0.00000 0.00000 0.00000 -0.00473 0.00000
|
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44 17D+2 0.00541 0.00000 0.00000 0.00000 0.00000
|
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45 17D-2 0.00000 0.00541 0.00000 0.00000 0.00000
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46 18F 0 0.00000 0.00000 0.04988 0.00000 0.00000
|
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|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.11238
|
|
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|
48 18F-1 0.00000 0.00000 0.00000 0.11238 0.00000
|
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49 18F+2 0.00459 0.00000 0.00000 0.00000 0.00000
|
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50 18F-2 0.00000 0.00459 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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53 19F 0 0.00000 0.00000 -0.00005 0.00000 0.00000
|
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|
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
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|
55 19F-1 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
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|
56 19F+2 0.00006 0.00000 0.00000 0.00000 0.00000
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|
57 19F-2 0.00000 0.00006 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
60 2 Na 1S 0.00000 0.00000 -0.00114 0.00000 0.00000
|
|
|
|
|
61 2S 0.00000 0.00000 0.00469 0.00000 0.00000
|
|
|
|
|
62 3S 0.00000 0.00000 1.57447 0.00000 0.00000
|
|
|
|
|
63 4S 0.00000 0.00000 -0.15536 0.00000 0.00000
|
|
|
|
|
64 5S 0.00000 0.00000 -0.81952 0.00000 0.00000
|
|
|
|
|
65 6S 0.00000 0.00000 0.00840 0.00000 0.00000
|
|
|
|
|
66 7S 0.00000 0.00000 0.18192 0.00000 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 -0.02004
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 -0.02004 0.00000
|
|
|
|
|
69 8PZ 0.00000 0.00000 0.09384 0.00000 0.00000
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.16249
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.16249 0.00000
|
|
|
|
|
72 9PZ 0.00000 0.00000 0.01450 0.00000 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 0.00000 -2.58169
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 -2.58169 0.00000
|
|
|
|
|
75 10PZ 0.00000 0.00000 -0.48602 0.00000 0.00000
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.00000 0.56780
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 0.56780 0.00000
|
|
|
|
|
78 11PZ 0.00000 0.00000 -0.38759 0.00000 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00000 0.00371
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.00371 0.00000
|
|
|
|
|
81 12PZ 0.00000 0.00000 -0.00264 0.00000 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 0.00000 -0.00225
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 -0.00225 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00000 0.02212 0.00000 0.00000
|
|
|
|
|
85 14D 0 0.00000 0.00000 0.26786 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00000 0.26444
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.26444 0.00000
|
|
|
|
|
88 14D+2 0.22488 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.22488 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00000 0.00000 -1.45463 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 0.00000 -2.21314
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 -2.21314 0.00000
|
|
|
|
|
93 15D+2 -1.06902 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 -1.06902 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
|
|
|
98 16D+2 0.00041 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00041 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 -0.00715 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00000 -0.00473
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 -0.00473 0.00000
|
|
|
|
|
103 17D+2 -0.00541 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 -0.00541 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 -0.04988 0.00000 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00000 -0.11238
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 -0.11238 0.00000
|
|
|
|
|
108 18F+2 0.00459 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00459 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
|
|
|
115 19F+2 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
36 37 38 39 40
|
|
|
|
|
(SGU)--V (SGG)--V (PIU)--V (PIU)--V (PIG)--V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.28734 0.30559 0.31888 0.31888 0.35120
|
|
|
|
|
1 1 Na 1S 0.01602 -0.00254 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S -0.11205 0.03489 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S 3.81525 1.40429 0.00000 0.00000 0.00000
|
|
|
|
|
4 4S -0.89193 0.08852 0.00000 0.00000 0.00000
|
|
|
|
|
5 5S 8.32996 -0.85108 0.00000 0.00000 0.00000
|
|
|
|
|
6 6S 0.01954 0.00695 0.00000 0.00000 0.00000
|
|
|
|
|
7 7S 0.73287 -0.00257 0.00000 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 -0.14638 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 -0.14638 0.00000 0.15560
|
|
|
|
|
10 8PZ -0.07745 0.12296 0.00000 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 1.27970 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 1.27970 0.00000 -1.30009
|
|
|
|
|
13 9PZ -0.13956 -1.55541 0.00000 0.00000 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 -1.23606 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 -1.23606 0.00000 1.33168
|
|
|
|
|
16 10PZ -6.64529 2.32651 0.00000 0.00000 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.44392 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.44392 0.00000 -0.85869
|
|
|
|
|
19 11PZ -0.34798 -0.73198 0.00000 0.00000 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.03565 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.03565 0.00000 -0.03343
|
|
|
|
|
22 12PZ -0.00649 -0.03437 0.00000 0.00000 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 -0.04232 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 -0.04232 0.00000 0.03682
|
|
|
|
|
25 13PZ 0.00098 0.01703 0.00000 0.00000 0.00000
|
|
|
|
|
26 14D 0 -0.05186 0.17390 0.00000 0.00000 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.04926 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 -0.04926 0.00000 -0.19098
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 2.11359 -1.14684 0.00000 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.12932 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.12932 0.00000 0.39937
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00007 0.00014 0.00000 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 -0.00011 0.00000 -0.00044
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00478 -0.00064 0.00000 0.00000 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.00044 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 -0.00044 0.00000 -0.00055
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 -0.08547 0.13864 0.00000 0.00000 0.00000
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.01754 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.01754 0.00000 0.08953
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00006 -0.00008 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00009 0.00000 0.00011
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S -0.01602 -0.00254 0.00000 0.00000 0.00000
|
|
|
|
|
61 2S 0.11205 0.03489 0.00000 0.00000 0.00000
|
|
|
|
|
62 3S -3.81525 1.40429 0.00000 0.00000 0.00000
|
|
|
|
|
63 4S 0.89193 0.08852 0.00000 0.00000 0.00000
|
|
|
|
|
64 5S -8.32996 -0.85108 0.00000 0.00000 0.00000
|
|
|
|
|
65 6S -0.01954 0.00695 0.00000 0.00000 0.00000
|
|
|
|
|
66 7S -0.73287 -0.00257 0.00000 0.00000 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 -0.14638 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 -0.14638 0.00000 -0.15560
|
|
|
|
|
69 8PZ -0.07745 -0.12296 0.00000 0.00000 0.00000
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 1.27970 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 1.27970 0.00000 1.30009
|
|
|
|
|
72 9PZ -0.13956 1.55541 0.00000 0.00000 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 -1.23606 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 -1.23606 0.00000 -1.33168
|
|
|
|
|
75 10PZ -6.64529 -2.32651 0.00000 0.00000 0.00000
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.44392 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.44392 0.00000 0.85869
|
|
|
|
|
78 11PZ -0.34798 0.73198 0.00000 0.00000 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.03565 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.03565 0.00000 0.03343
|
|
|
|
|
81 12PZ -0.00649 0.03437 0.00000 0.00000 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 -0.04232 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 -0.04232 0.00000 -0.03682
|
|
|
|
|
84 13PZ 0.00098 -0.01703 0.00000 0.00000 0.00000
|
|
|
|
|
85 14D 0 0.05186 0.17390 0.00000 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.04926 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.04926 0.00000 -0.19098
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 -2.11359 -1.14684 0.00000 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 -0.12932 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 -0.12932 0.00000 0.39937
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 -0.00007 0.00014 0.00000 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00011 0.00000 -0.00044
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 -0.00478 -0.00064 0.00000 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00044 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00044 0.00000 -0.00055
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 -0.08547 -0.13864 0.00000 0.00000 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.01754 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.01754 0.00000 -0.08953
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00006 0.00008 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00009 0.00000 -0.00011
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
41 42 43 44 45
|
|
|
|
|
(PIG)--V (SGU)--V (PIU)--V (PIU)--V (DLTG)--
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.35120 0.47782 0.50147 0.50147 0.51623
|
|
|
|
|
1 1 Na 1S 0.00000 0.02548 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 -0.08539 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S 0.00000 2.21732 0.00000 0.00000 0.00000
|
|
|
|
|
4 4S 0.00000 -0.10276 0.00000 0.00000 0.00000
|
|
|
|
|
5 5S 0.00000 5.65217 0.00000 0.00000 0.00000
|
|
|
|
|
6 6S 0.00000 0.00869 0.00000 0.00000 0.00000
|
|
|
|
|
7 7S 0.00000 0.03801 0.00000 0.00000 0.00000
|
|
|
|
|
8 8PX 0.15560 0.00000 0.00000 -0.01808 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 -0.01808 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.12844 0.00000 0.00000 0.00000
|
|
|
|
|
11 9PX -1.30009 0.00000 0.00000 0.13203 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.13203 0.00000 0.00000
|
|
|
|
|
13 9PZ 0.00000 -1.21824 0.00000 0.00000 0.00000
|
|
|
|
|
14 10PX 1.33168 0.00000 0.00000 -0.23946 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 -0.23946 0.00000 0.00000
|
|
|
|
|
16 10PZ 0.00000 -3.17832 0.00000 0.00000 0.00000
|
|
|
|
|
17 11PX -0.85869 0.00000 0.00000 0.09041 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.09041 0.00000 0.00000
|
|
|
|
|
19 11PZ 0.00000 -0.63637 0.00000 0.00000 0.00000
|
|
|
|
|
20 12PX -0.03343 0.00000 0.00000 0.00464 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00464 0.00000 0.00000
|
|
|
|
|
22 12PZ 0.00000 -0.02375 0.00000 0.00000 0.00000
|
|
|
|
|
23 13PX 0.03682 0.00000 0.00000 -0.00906 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 -0.00906 0.00000 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00779 0.00000 0.00000 0.00000
|
|
|
|
|
26 14D 0 0.00000 -0.80406 0.00000 0.00000 0.00000
|
|
|
|
|
27 14D+1 -0.19098 0.00000 0.00000 1.01588 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 1.01588 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.95574
|
|
|
|
|
31 15D 0 0.00000 1.84455 0.00000 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.39937 0.00000 0.00000 -0.75803 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 -0.75803 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 -0.63137
|
|
|
|
|
36 16D 0 0.00000 -0.00167 0.00000 0.00000 0.00000
|
|
|
|
|
37 16D+1 -0.00044 0.00000 0.00000 0.00235 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00235 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00228
|
|
|
|
|
41 17D 0 0.00000 -0.00690 0.00000 0.00000 0.00000
|
|
|
|
|
42 17D+1 -0.00055 0.00000 0.00000 0.01902 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.01902 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.01717
|
|
|
|
|
46 18F 0 0.00000 0.20381 0.00000 0.00000 0.00000
|
|
|
|
|
47 18F+1 0.08953 0.00000 0.00000 -0.05208 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 -0.05208 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 -0.24793
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00020 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00011 0.00000 0.00000 -0.00019 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 -0.00019 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00000 -0.02548 0.00000 0.00000 0.00000
|
|
|
|
|
61 2S 0.00000 0.08539 0.00000 0.00000 0.00000
|
|
|
|
|
62 3S 0.00000 -2.21732 0.00000 0.00000 0.00000
|
|
|
|
|
63 4S 0.00000 0.10276 0.00000 0.00000 0.00000
|
|
|
|
|
64 5S 0.00000 -5.65217 0.00000 0.00000 0.00000
|
|
|
|
|
65 6S 0.00000 -0.00869 0.00000 0.00000 0.00000
|
|
|
|
|
66 7S 0.00000 -0.03801 0.00000 0.00000 0.00000
|
|
|
|
|
67 8PX -0.15560 0.00000 0.00000 -0.01808 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 -0.01808 0.00000 0.00000
|
|
|
|
|
69 8PZ 0.00000 0.12844 0.00000 0.00000 0.00000
|
|
|
|
|
70 9PX 1.30009 0.00000 0.00000 0.13203 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.13203 0.00000 0.00000
|
|
|
|
|
72 9PZ 0.00000 -1.21824 0.00000 0.00000 0.00000
|
|
|
|
|
73 10PX -1.33168 0.00000 0.00000 -0.23946 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 -0.23946 0.00000 0.00000
|
|
|
|
|
75 10PZ 0.00000 -3.17832 0.00000 0.00000 0.00000
|
|
|
|
|
76 11PX 0.85869 0.00000 0.00000 0.09041 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.09041 0.00000 0.00000
|
|
|
|
|
78 11PZ 0.00000 -0.63637 0.00000 0.00000 0.00000
|
|
|
|
|
79 12PX 0.03343 0.00000 0.00000 0.00464 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00464 0.00000 0.00000
|
|
|
|
|
81 12PZ 0.00000 -0.02375 0.00000 0.00000 0.00000
|
|
|
|
|
82 13PX -0.03682 0.00000 0.00000 -0.00906 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 -0.00906 0.00000 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00779 0.00000 0.00000 0.00000
|
|
|
|
|
85 14D 0 0.00000 0.80406 0.00000 0.00000 0.00000
|
|
|
|
|
86 14D+1 -0.19098 0.00000 0.00000 -1.01588 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 -1.01588 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.95574
|
|
|
|
|
90 15D 0 0.00000 -1.84455 0.00000 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.39937 0.00000 0.00000 0.75803 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.75803 0.00000 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 -0.63137
|
|
|
|
|
95 16D 0 0.00000 0.00167 0.00000 0.00000 0.00000
|
|
|
|
|
96 16D+1 -0.00044 0.00000 0.00000 -0.00235 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 -0.00235 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00228
|
|
|
|
|
100 17D 0 0.00000 0.00690 0.00000 0.00000 0.00000
|
|
|
|
|
101 17D+1 -0.00055 0.00000 0.00000 -0.01902 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 -0.01902 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.01717
|
|
|
|
|
105 18F 0 0.00000 0.20381 0.00000 0.00000 0.00000
|
|
|
|
|
106 18F+1 -0.08953 0.00000 0.00000 -0.05208 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 -0.05208 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.24793
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00020 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 -0.00011 0.00000 0.00000 -0.00019 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 -0.00019 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
46 47 48 49 50
|
2019-04-09 14:51:49 +02:00
|
|
|
(DLTG)-- (PHIU)-- (PHIU)-- (SGG)--V (DLTG)--
|
|
|
|
|
Eigenvalues -- 0.51623 0.55239 0.55239 0.55469 0.55685
|
|
|
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 -0.00708 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.00000 -0.01410 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 0.00000 -0.59569 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 0.00000 -0.34657 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 0.00000 0.28142 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 0.00000 -0.00154 0.00000
|
|
|
|
|
7 7S 0.00000 0.00000 0.00000 0.26392 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.01569 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PZ 0.00000 0.00000 0.00000 0.01825 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PZ 0.00000 0.00000 0.00000 -0.24443 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00000 0.00000 -0.25204 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 12PZ 0.00000 0.00000 0.00000 -0.01114 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00000 0.00000 0.03728 0.00000
|
|
|
|
|
26 14D 0 0.00000 0.00000 0.00000 -1.10219 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.95574 0.00000 0.00000 0.00000 0.50139
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00000 0.00000 0.00000 1.19970 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 15D+2 -0.63137 0.00000 0.00000 0.00000 -0.23506
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.00248 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00228 0.00000 0.00000 0.00000 0.00119
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.02412 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.01717 0.00000 0.00000 0.00000 0.00889
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00000 0.00000 0.00000 -0.01511 0.00000
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 18F+2 -0.24793 0.00000 0.00000 0.00000 0.56399
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.67309 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.67309 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 -0.00029 0.00000 0.00000 0.00000 0.00073
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00000 0.00000 0.00000 -0.00708 0.00000
|
|
|
|
|
61 2S 0.00000 0.00000 0.00000 -0.01410 0.00000
|
|
|
|
|
62 3S 0.00000 0.00000 0.00000 -0.59569 0.00000
|
|
|
|
|
63 4S 0.00000 0.00000 0.00000 -0.34657 0.00000
|
|
|
|
|
64 5S 0.00000 0.00000 0.00000 0.28142 0.00000
|
|
|
|
|
65 6S 0.00000 0.00000 0.00000 -0.00154 0.00000
|
|
|
|
|
66 7S 0.00000 0.00000 0.00000 0.26392 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 8PZ 0.00000 0.00000 0.00000 0.01569 0.00000
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 9PZ 0.00000 0.00000 0.00000 -0.01825 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
75 10PZ 0.00000 0.00000 0.00000 0.24443 0.00000
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
78 11PZ 0.00000 0.00000 0.00000 0.25204 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
81 12PZ 0.00000 0.00000 0.00000 0.01114 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00000 0.00000 -0.03728 0.00000
|
|
|
|
|
85 14D 0 0.00000 0.00000 0.00000 -1.10219 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.95574 0.00000 0.00000 0.00000 0.50139
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00000 0.00000 0.00000 1.19970 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
93 15D+2 -0.63137 0.00000 0.00000 0.00000 -0.23506
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00000 -0.00248 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00228 0.00000 0.00000 0.00000 0.00119
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 0.00000 -0.02412 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.01717 0.00000 0.00000 0.00000 0.00889
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 0.00000 0.01511 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.24793 0.00000 0.00000 0.00000 -0.56399
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.67309 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.67309 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00029 0.00000 0.00000 0.00000 -0.00073
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
|
|
|
51 52 53 54 55
|
|
|
|
|
(DLTG)-- (DLTU)-- (DLTU)-- (PHIG)-- (PHIG)--
|
|
|
|
|
Eigenvalues -- 0.55685 0.56019 0.56019 0.61484 0.61484
|
2019-04-01 12:09:35 +02:00
|
|
|
1 1 Na 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
|
2019-04-09 14:51:49 +02:00
|
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 1.15256 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.50139 0.00000 1.15256 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 -0.94116 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 -0.23506 0.00000 -0.94116 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00262 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00119 0.00000 0.00262 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.02097 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00889 0.00000 0.02097 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.13011 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.56399 0.00000 0.13011 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.74683
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.74683 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00016 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00073 0.00000 0.00016 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00084
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00084 0.00000
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60 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
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62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
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72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
|
76 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
|
77 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
78 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
81 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
85 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.00000 -1.15256 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.50139 0.00000 -1.15256 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.94116 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 -0.23506 0.00000 0.94116 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 -0.00262 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00119 0.00000 -0.00262 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 -0.02097 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00889 0.00000 -0.02097 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.13011 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 -0.56399 0.00000 0.13011 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 -0.74683
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 -0.74683 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00016 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 -0.00073 0.00000 0.00016 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 -0.00084
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 -0.00084 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
56 57 58 59 60
|
|
|
|
|
(PIG)--V (PIG)--V (SGG)--V (SGU)--V (PIU)--V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.62253 0.62253 0.64640 0.67413 0.68836
|
|
|
|
|
1 1 Na 1S 0.00000 0.00000 -0.03129 0.00403 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.04217 -0.03452 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 1.59972 3.27577 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 -0.89894 -0.66587 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 -0.92072 4.63609 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 0.01361 0.01660 0.00000
|
|
|
|
|
7 7S 0.00000 0.00000 0.89930 0.56271 0.00000
|
|
|
|
|
8 8PX 0.00000 -0.00932 0.00000 0.00000 0.00698
|
|
|
|
|
9 8PY -0.00932 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.00000 -0.05629 -0.02284 0.00000
|
|
|
|
|
11 9PX 0.00000 -0.13368 0.00000 0.00000 -0.39842
|
|
|
|
|
12 9PY -0.13368 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PZ 0.00000 0.00000 -0.60826 -1.38258 0.00000
|
|
|
|
|
14 10PX 0.00000 -1.42144 0.00000 0.00000 0.19900
|
|
|
|
|
15 10PY -1.42144 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PZ 0.00000 0.00000 1.23635 -3.41161 0.00000
|
|
|
|
|
17 11PX 0.00000 0.15942 0.00000 0.00000 -0.04180
|
|
|
|
|
18 11PY 0.15942 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00000 -0.18628 -0.35513 0.00000
|
|
|
|
|
20 12PX 0.00000 -0.00568 0.00000 0.00000 -0.01258
|
|
|
|
|
21 12PY -0.00568 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 12PZ 0.00000 0.00000 -0.01113 -0.03399 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00870 0.00000 0.00000 0.01565
|
|
|
|
|
24 13PY 0.00870 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00000 -0.01227 0.01896 0.00000
|
|
|
|
|
26 14D 0 0.00000 0.00000 0.45808 -0.37040 0.00000
|
|
|
|
|
27 14D+1 0.00000 -1.11782 0.00000 0.00000 0.50415
|
|
|
|
|
28 14D-1 -1.11782 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00000 0.00000 -1.17111 1.85563 0.00000
|
|
|
|
|
32 15D+1 0.00000 1.88821 0.00000 0.00000 -0.42650
|
|
|
|
|
33 15D-1 1.88821 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.00035 -0.00101 0.00000
|
|
|
|
|
37 16D+1 0.00000 -0.00233 0.00000 0.00000 0.00097
|
|
|
|
|
38 16D-1 -0.00233 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00000 0.00000 -0.00003 -0.01529 0.00000
|
|
|
|
|
42 17D+1 0.00000 -0.02166 0.00000 0.00000 0.00286
|
|
|
|
|
43 17D-1 -0.02166 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00000 0.00000 0.82645 -0.95015 0.00000
|
|
|
|
|
47 18F+1 0.00000 -0.51276 0.00000 0.00000 0.72494
|
|
|
|
|
48 18F-1 -0.51276 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00095 -0.00080 0.00000
|
|
|
|
|
54 19F+1 0.00000 -0.00050 0.00000 0.00000 0.00108
|
|
|
|
|
55 19F-1 -0.00050 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00000 0.00000 -0.03129 -0.00403 0.00000
|
|
|
|
|
61 2S 0.00000 0.00000 0.04217 0.03452 0.00000
|
|
|
|
|
62 3S 0.00000 0.00000 1.59972 -3.27577 0.00000
|
|
|
|
|
63 4S 0.00000 0.00000 -0.89894 0.66587 0.00000
|
|
|
|
|
64 5S 0.00000 0.00000 -0.92072 -4.63609 0.00000
|
|
|
|
|
65 6S 0.00000 0.00000 0.01361 -0.01660 0.00000
|
|
|
|
|
66 7S 0.00000 0.00000 0.89930 -0.56271 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00932 0.00000 0.00000 0.00698
|
|
|
|
|
68 8PY 0.00932 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 8PZ 0.00000 0.00000 0.05629 -0.02284 0.00000
|
|
|
|
|
70 9PX 0.00000 0.13368 0.00000 0.00000 -0.39842
|
|
|
|
|
71 9PY 0.13368 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 9PZ 0.00000 0.00000 0.60826 -1.38258 0.00000
|
|
|
|
|
73 10PX 0.00000 1.42144 0.00000 0.00000 0.19900
|
|
|
|
|
74 10PY 1.42144 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
75 10PZ 0.00000 0.00000 -1.23635 -3.41161 0.00000
|
|
|
|
|
76 11PX 0.00000 -0.15942 0.00000 0.00000 -0.04180
|
|
|
|
|
77 11PY -0.15942 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
78 11PZ 0.00000 0.00000 0.18628 -0.35513 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00568 0.00000 0.00000 -0.01258
|
|
|
|
|
80 12PY 0.00568 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
81 12PZ 0.00000 0.00000 0.01113 -0.03399 0.00000
|
|
|
|
|
82 13PX 0.00000 -0.00870 0.00000 0.00000 0.01565
|
|
|
|
|
83 13PY -0.00870 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00000 0.01227 0.01896 0.00000
|
|
|
|
|
85 14D 0 0.00000 0.00000 0.45808 0.37040 0.00000
|
|
|
|
|
86 14D+1 0.00000 -1.11782 0.00000 0.00000 -0.50415
|
|
|
|
|
87 14D-1 -1.11782 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00000 0.00000 -1.17111 -1.85563 0.00000
|
|
|
|
|
91 15D+1 0.00000 1.88821 0.00000 0.00000 0.42650
|
|
|
|
|
92 15D-1 1.88821 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00035 0.00101 0.00000
|
|
|
|
|
96 16D+1 0.00000 -0.00233 0.00000 0.00000 -0.00097
|
|
|
|
|
97 16D-1 -0.00233 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 -0.00003 0.01529 0.00000
|
|
|
|
|
101 17D+1 0.00000 -0.02166 0.00000 0.00000 -0.00286
|
|
|
|
|
102 17D-1 -0.02166 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 -0.82645 -0.95015 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.51276 0.00000 0.00000 0.72494
|
|
|
|
|
107 18F-1 0.51276 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 -0.00095 -0.00080 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00050 0.00000 0.00000 0.00108
|
|
|
|
|
114 19F-1 0.00050 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
61 62 63 64 65
|
|
|
|
|
(PIU)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.68836 0.72732 0.72732 0.88897 0.88897
|
2019-04-01 12:09:35 +02:00
|
|
|
1 1 Na 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
|
2019-04-09 14:51:49 +02:00
|
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.08291
|
|
|
|
|
9 8PY 0.00698 0.00000 0.00000 -0.08291 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.98376
|
|
|
|
|
12 9PY -0.39842 0.00000 0.00000 0.98376 0.00000
|
|
|
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 1.00661
|
|
|
|
|
15 10PY 0.19900 0.00000 0.00000 1.00661 0.00000
|
|
|
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 -0.25822
|
|
|
|
|
18 11PY -0.04180 0.00000 0.00000 -0.25822 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00488
|
|
|
|
|
21 12PY -0.01258 0.00000 0.00000 0.00488 0.00000
|
|
|
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.02808
|
|
|
|
|
24 13PY 0.01565 0.00000 0.00000 0.02808 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -1.02983
|
|
|
|
|
28 14D-1 0.50415 0.00000 0.00000 -1.02983 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 -0.14771 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 -0.14771 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.98701
|
|
|
|
|
33 15D-1 -0.42650 0.00000 0.00000 -0.98701 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 -0.25826 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 -0.25826 0.00000 0.00000 0.00000
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|
|
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
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|
37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.00193
|
|
|
|
|
38 16D-1 0.00097 0.00000 0.00000 -0.00193 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
|
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|
40 16D-2 0.00000 -0.00036 0.00000 0.00000 0.00000
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|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.01897
|
|
|
|
|
43 17D-1 0.00286 0.00000 0.00000 -0.01897 0.00000
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|
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|
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44 17D+2 0.00000 0.00000 -0.00482 0.00000 0.00000
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45 17D-2 0.00000 -0.00482 0.00000 0.00000 0.00000
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|
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|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 18F+1 0.00000 0.00000 0.00000 0.00000 1.41501
|
|
|
|
|
48 18F-1 0.72494 0.00000 0.00000 1.41501 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.95462 0.00000 0.00000
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50 18F-2 0.00000 0.95462 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00092
|
|
|
|
|
55 19F-1 0.00108 0.00000 0.00000 0.00092 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00099 0.00000 0.00000
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|
|
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57 19F-2 0.00000 0.00099 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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60 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.08291
|
|
|
|
|
68 8PY 0.00698 0.00000 0.00000 0.08291 0.00000
|
|
|
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 -0.98376
|
|
|
|
|
71 9PY -0.39842 0.00000 0.00000 -0.98376 0.00000
|
|
|
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 0.00000 -1.00661
|
|
|
|
|
74 10PY 0.19900 0.00000 0.00000 -1.00661 0.00000
|
|
|
|
|
75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.00000 0.25822
|
|
|
|
|
77 11PY -0.04180 0.00000 0.00000 0.25822 0.00000
|
|
|
|
|
78 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00000 -0.00488
|
|
|
|
|
80 12PY -0.01258 0.00000 0.00000 -0.00488 0.00000
|
|
|
|
|
81 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 0.00000 -0.02808
|
|
|
|
|
83 13PY 0.01565 0.00000 0.00000 -0.02808 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
85 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00000 -1.02983
|
|
|
|
|
87 14D-1 -0.50415 0.00000 0.00000 -1.02983 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.14771 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.14771 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 0.00000 -0.98701
|
|
|
|
|
92 15D-1 0.42650 0.00000 0.00000 -0.98701 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.25826 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.25826 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00000 -0.00193
|
|
|
|
|
97 16D-1 -0.00097 0.00000 0.00000 -0.00193 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00036 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00000 -0.01897
|
|
|
|
|
102 17D-1 -0.00286 0.00000 0.00000 -0.01897 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00482 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00482 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00000 -1.41501
|
|
|
|
|
107 18F-1 0.72494 0.00000 0.00000 -1.41501 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.95462 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.95462 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 -0.00092
|
|
|
|
|
114 19F-1 0.00108 0.00000 0.00000 -0.00092 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00099 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00099 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 67 68 69 70
|
|
|
|
|
(SGU)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
|
|
|
Eigenvalues -- 0.98608 1.15905 1.22459 1.72882 1.72882
|
|
|
|
|
1 1 Na 1S 0.05268 0.10341 -0.08800 0.00000 0.00000
|
|
|
|
|
2 2S -0.14597 0.00067 -0.10757 0.00000 0.00000
|
|
|
|
|
3 3S 5.05674 -0.06946 6.71425 0.00000 0.00000
|
|
|
|
|
4 4S -0.07652 4.67987 -6.22698 0.00000 0.00000
|
|
|
|
|
5 5S -1.02437 -0.12085 2.02955 0.00000 0.00000
|
|
|
|
|
6 6S 0.01878 -0.01707 0.04933 0.00000 0.00000
|
|
|
|
|
7 7S -0.13815 -4.03757 5.26422 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.46539
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 -0.46539 0.00000
|
|
|
|
|
10 8PZ 0.12725 -0.10180 0.17124 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.66010
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 -0.66010 0.00000
|
|
|
|
|
13 9PZ -4.39204 -0.53639 -3.07856 0.00000 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.45010
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.45010 0.00000
|
|
|
|
|
16 10PZ -0.31101 0.88921 -3.43115 0.00000 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 -0.15216
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 -0.15216 0.00000
|
|
|
|
|
19 11PZ 0.19047 -0.21272 0.21354 0.00000 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 -0.34800
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 -0.34800 0.00000
|
|
|
|
|
22 12PZ -0.07100 -0.06821 0.02184 0.00000 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 1.20658
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 1.20658 0.00000
|
|
|
|
|
25 13PZ -0.01746 0.17062 -0.23946 0.00000 0.00000
|
|
|
|
|
26 14D 0 2.45199 0.18164 1.20477 0.00000 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.02220
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 -0.02220 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.37502 -0.71184 1.41812 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00053
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00053 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00349 0.00026 0.00167 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.02545 -0.00780 0.01072 0.00000 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00098
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00098 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 -1.14457 0.41354 -0.67956 0.00000 0.00000
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.01833
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 0.01833 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 -0.00005 0.00076 0.00007 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S -0.05268 0.10341 0.08800 0.00000 0.00000
|
|
|
|
|
61 2S 0.14597 0.00067 0.10757 0.00000 0.00000
|
|
|
|
|
62 3S -5.05674 -0.06946 -6.71425 0.00000 0.00000
|
|
|
|
|
63 4S 0.07652 4.67987 6.22698 0.00000 0.00000
|
|
|
|
|
64 5S 1.02437 -0.12085 -2.02955 0.00000 0.00000
|
|
|
|
|
65 6S -0.01878 -0.01707 -0.04933 0.00000 0.00000
|
|
|
|
|
66 7S 0.13815 -4.03757 -5.26422 0.00000 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 -0.46539
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 -0.46539 0.00000
|
|
|
|
|
69 8PZ 0.12725 0.10180 0.17124 0.00000 0.00000
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 -0.66010
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 -0.66010 0.00000
|
|
|
|
|
72 9PZ -4.39204 0.53639 -3.07856 0.00000 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 0.00000 0.45010
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 0.45010 0.00000
|
|
|
|
|
75 10PZ -0.31101 -0.88921 -3.43115 0.00000 0.00000
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.00000 -0.15216
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 -0.15216 0.00000
|
|
|
|
|
78 11PZ 0.19047 0.21272 0.21354 0.00000 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00000 -0.34800
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 -0.34800 0.00000
|
|
|
|
|
81 12PZ -0.07100 0.06821 0.02184 0.00000 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 0.00000 1.20658
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 1.20658 0.00000
|
|
|
|
|
84 13PZ -0.01746 -0.17062 -0.23946 0.00000 0.00000
|
|
|
|
|
85 14D 0 -2.45199 0.18164 -1.20477 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00000 0.02220
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.02220 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 -0.37502 -0.71184 -1.41812 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 0.00000 -0.00053
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 -0.00053 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 -0.00349 0.00026 -0.00167 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.00029 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 -0.02545 -0.00780 -0.01072 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00000 -0.00098
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 -0.00098 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 -1.14457 -0.41354 -0.67956 0.00000 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00000 0.01833
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.01833 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 -0.00005 -0.00076 0.00007 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 72 73 74 75
|
|
|
|
|
(PIG)--V (PIG)--V (SGG)--V (SGU)--V (DLTG)--
|
|
|
|
|
Eigenvalues -- 1.79296 1.79296 1.86915 2.21680 3.50466
|
|
|
|
|
1 1 Na 1S 0.00000 0.00000 -0.01855 -0.02051 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.04818 -0.06341 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 -0.05557 8.21177 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 -0.92351 -4.08924 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 0.05490 2.34997 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 0.00119 0.04358 0.00000
|
|
|
|
|
7 7S 0.00000 0.00000 0.72124 3.19357 0.00000
|
|
|
|
|
8 8PX 0.00000 -0.46454 0.00000 0.00000 0.00000
|
|
|
|
|
9 8PY -0.46454 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.00000 -0.46209 -0.48799 0.00000
|
|
|
|
|
11 9PX 0.00000 -0.98406 0.00000 0.00000 0.00000
|
|
|
|
|
12 9PY -0.98406 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PZ 0.00000 0.00000 -0.47566 -5.82216 0.00000
|
|
|
|
|
14 10PX 0.00000 0.36642 0.00000 0.00000 0.00000
|
|
|
|
|
15 10PY 0.36642 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PZ 0.00000 0.00000 0.19759 -2.97336 0.00000
|
|
|
|
|
17 11PX 0.00000 -0.26496 0.00000 0.00000 0.00000
|
|
|
|
|
18 11PY -0.26496 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00000 -0.16117 -0.03829 0.00000
|
|
|
|
|
20 12PX 0.00000 -0.35751 0.00000 0.00000 0.00000
|
|
|
|
|
21 12PY -0.35751 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 12PZ 0.00000 0.00000 -0.33637 -0.44966 0.00000
|
|
|
|
|
23 13PX 0.00000 1.24630 0.00000 0.00000 0.00000
|
|
|
|
|
24 13PY 1.24630 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00000 1.24235 1.44790 0.00000
|
|
|
|
|
26 14D 0 0.00000 0.00000 -0.05646 2.01623 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.23074 0.00000 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.23074 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 -0.19236
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00000 0.00000 0.21196 1.76667 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.28724 0.00000 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.28724 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.10658
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 -0.00110 -0.00043 0.00000
|
|
|
|
|
37 16D+1 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
|
|
|
38 16D-1 -0.00032 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 -0.00219
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00000 0.00000 0.02344 0.09148 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.01565 0.00000 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.01565 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.71609
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00000 0.00000 -0.20054 -1.07797 0.00000
|
|
|
|
|
47 18F+1 0.00000 -0.33058 0.00000 0.00000 0.00000
|
|
|
|
|
48 18F-1 -0.33058 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.00706
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 -0.00073 0.00004 0.00000
|
|
|
|
|
54 19F+1 0.00000 -0.00036 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 -0.00036 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00000 0.00000 -0.01855 0.02051 0.00000
|
|
|
|
|
61 2S 0.00000 0.00000 0.04818 0.06341 0.00000
|
|
|
|
|
62 3S 0.00000 0.00000 -0.05557 -8.21177 0.00000
|
|
|
|
|
63 4S 0.00000 0.00000 -0.92351 4.08924 0.00000
|
|
|
|
|
64 5S 0.00000 0.00000 0.05490 -2.34997 0.00000
|
|
|
|
|
65 6S 0.00000 0.00000 0.00119 -0.04358 0.00000
|
|
|
|
|
66 7S 0.00000 0.00000 0.72124 -3.19357 0.00000
|
|
|
|
|
67 8PX 0.00000 0.46454 0.00000 0.00000 0.00000
|
|
|
|
|
68 8PY 0.46454 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 8PZ 0.00000 0.00000 0.46209 -0.48799 0.00000
|
|
|
|
|
70 9PX 0.00000 0.98406 0.00000 0.00000 0.00000
|
|
|
|
|
71 9PY 0.98406 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 9PZ 0.00000 0.00000 0.47566 -5.82216 0.00000
|
|
|
|
|
73 10PX 0.00000 -0.36642 0.00000 0.00000 0.00000
|
|
|
|
|
74 10PY -0.36642 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
75 10PZ 0.00000 0.00000 -0.19759 -2.97336 0.00000
|
|
|
|
|
76 11PX 0.00000 0.26496 0.00000 0.00000 0.00000
|
|
|
|
|
77 11PY 0.26496 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
78 11PZ 0.00000 0.00000 0.16117 -0.03829 0.00000
|
|
|
|
|
79 12PX 0.00000 0.35751 0.00000 0.00000 0.00000
|
|
|
|
|
80 12PY 0.35751 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
81 12PZ 0.00000 0.00000 0.33637 -0.44966 0.00000
|
|
|
|
|
82 13PX 0.00000 -1.24630 0.00000 0.00000 0.00000
|
|
|
|
|
83 13PY -1.24630 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00000 -1.24235 1.44790 0.00000
|
|
|
|
|
85 14D 0 0.00000 0.00000 -0.05646 -2.01623 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.23074 0.00000 0.00000 0.00000
|
|
|
|
|
87 14D-1 0.23074 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 -0.19236
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00000 0.00000 0.21196 -1.76667 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.28724 0.00000 0.00000 0.00000
|
|
|
|
|
92 15D-1 0.28724 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.10658
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 -0.00110 0.00043 0.00000
|
|
|
|
|
96 16D+1 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
|
|
|
97 16D-1 -0.00032 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 -0.00219
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 0.02344 -0.09148 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.01565 0.00000 0.00000 0.00000
|
|
|
|
|
102 17D-1 0.01565 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.71609
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 0.20054 -1.07797 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.33058 0.00000 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.33058 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00706
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00073 0.00004 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00036 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00036 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 -0.00033
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
76 77 78 79 80
|
|
|
|
|
(DLTG)-- (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
|
|
|
|
|
Eigenvalues -- 3.50466 3.50520 3.50520 3.51495 3.51495
|
|
|
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 -0.00183 0.00000 0.00000
|
|
|
|
|
9 8PY 0.00000 -0.00183 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00132 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00132 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 0.02309 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00000 0.02309 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 -0.01043 0.00000 0.00000
|
|
|
|
|
18 11PY 0.00000 -0.01043 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00111 0.00000 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00111 0.00000 0.00000 0.00000
|
|
|
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00148 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00148 0.00000 0.00000 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 -0.19376 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.00000 -0.19376 0.00000 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 -0.21951
|
|
|
|
|
30 14D-2 -0.19236 0.00000 0.00000 -0.21951 0.00000
|
|
|
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.12707 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.12707 0.00000 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.14998
|
|
|
|
|
35 15D-2 0.10658 0.00000 0.00000 0.14998 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 -0.00216 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 -0.00216 0.00000 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 -0.00198
|
|
|
|
|
40 16D-2 -0.00219 0.00000 0.00000 -0.00198 0.00000
|
|
|
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.71605 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.71605 0.00000 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.71676
|
|
|
|
|
45 17D-2 0.71609 0.00000 0.00000 0.71676 0.00000
|
|
|
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
47 18F+1 0.00000 0.00000 -0.02205 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00000 -0.02205 0.00000 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00793
|
|
|
|
|
50 18F-2 -0.00706 0.00000 0.00000 0.00793 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00041 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00041 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
|
|
|
57 19F-2 0.00033 0.00000 0.00000 0.00040 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 -0.00183 0.00000 0.00000
|
|
|
|
|
68 8PY 0.00000 -0.00183 0.00000 0.00000 0.00000
|
|
|
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00132 0.00000 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00132 0.00000 0.00000 0.00000
|
|
|
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 0.02309 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00000 0.02309 0.00000 0.00000 0.00000
|
|
|
|
|
75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
76 11PX 0.00000 0.00000 -0.01043 0.00000 0.00000
|
|
|
|
|
77 11PY 0.00000 -0.01043 0.00000 0.00000 0.00000
|
|
|
|
|
78 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00111 0.00000 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00111 0.00000 0.00000 0.00000
|
|
|
|
|
81 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00148 0.00000 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00148 0.00000 0.00000 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
85 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.19376 0.00000 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.19376 0.00000 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.21951
|
|
|
|
|
89 14D-2 -0.19236 0.00000 0.00000 0.21951 0.00000
|
|
|
|
|
90 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 -0.12707 0.00000 0.00000
|
|
|
|
|
92 15D-1 0.00000 -0.12707 0.00000 0.00000 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 -0.14998
|
|
|
|
|
94 15D-2 0.10658 0.00000 0.00000 -0.14998 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00216 0.00000 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00216 0.00000 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00198
|
|
|
|
|
99 16D-2 -0.00219 0.00000 0.00000 0.00198 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 -0.71605 0.00000 0.00000
|
|
|
|
|
102 17D-1 0.00000 -0.71605 0.00000 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 -0.71676
|
|
|
|
|
104 17D-2 0.71609 0.00000 0.00000 -0.71676 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 -0.02205 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.00000 -0.02205 0.00000 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00793
|
|
|
|
|
109 18F-2 0.00706 0.00000 0.00000 0.00793 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00041 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00041 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
|
|
|
116 19F-2 -0.00033 0.00000 0.00000 0.00040 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
81 82 83 84 85
|
|
|
|
|
(SGG)--V (PIG)--V (PIG)--V (SGU)--V (SGG)--V
|
|
|
|
|
Eigenvalues -- 3.53524 3.55657 3.55657 3.66988 5.00241
|
|
|
|
|
1 1 Na 1S 0.00087 0.00000 0.00000 -0.00313 0.00948
|
|
|
|
|
2 2S -0.06940 0.00000 0.00000 0.03679 -2.46545
|
|
|
|
|
3 3S -0.10802 0.00000 0.00000 3.03722 0.23699
|
|
|
|
|
4 4S -0.05806 0.00000 0.00000 -1.23231 -6.55306
|
|
|
|
|
5 5S 0.04938 0.00000 0.00000 -0.37566 -0.03568
|
|
|
|
|
6 6S -0.00120 0.00000 0.00000 0.01738 -0.13612
|
|
|
|
|
7 7S 0.12544 0.00000 0.00000 0.84498 8.60604
|
|
|
|
|
8 8PX 0.00000 0.01765 0.00000 0.00000 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 0.01765 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.02608 0.00000 0.00000 -0.12685 -0.06856
|
|
|
|
|
11 9PX 0.00000 0.13365 0.00000 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.13365 0.00000 0.00000
|
|
|
|
|
13 9PZ 0.02524 0.00000 0.00000 -2.28941 0.13821
|
|
|
|
|
14 10PX 0.00000 -0.09077 0.00000 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 -0.09077 0.00000 0.00000
|
|
|
|
|
16 10PZ -0.04655 0.00000 0.00000 -0.48637 -0.28399
|
|
|
|
|
17 11PX 0.00000 -0.00872 0.00000 0.00000 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 -0.00872 0.00000 0.00000
|
|
|
|
|
19 11PZ -0.03705 0.00000 0.00000 0.13735 0.06265
|
|
|
|
|
20 12PX 0.00000 0.00800 0.00000 0.00000 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00800 0.00000 0.00000
|
|
|
|
|
22 12PZ 0.00177 0.00000 0.00000 -0.07167 0.03399
|
|
|
|
|
23 13PX 0.00000 -0.05064 0.00000 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 -0.05064 0.00000 0.00000
|
|
|
|
|
25 13PZ -0.05221 0.00000 0.00000 0.31881 0.08936
|
|
|
|
|
26 14D 0 -0.21508 0.00000 0.00000 1.21207 -0.05653
|
|
|
|
|
27 14D+1 0.00000 -0.35914 0.00000 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 -0.35914 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.18940 0.00000 0.00000 0.28911 0.26465
|
|
|
|
|
32 15D+1 0.00000 0.16595 0.00000 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.16595 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 -0.00145 0.00000 0.00000 -0.00043 -0.00151
|
|
|
|
|
37 16D+1 0.00000 -0.00122 0.00000 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 -0.00122 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.71677 0.00000 0.00000 -0.72039 -0.02289
|
|
|
|
|
42 17D+1 0.00000 0.71943 0.00000 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.71943 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00599 0.00000 0.00000 -0.46880 -0.14793
|
|
|
|
|
47 18F+1 0.00000 0.12469 0.00000 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.12469 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00072 0.00000 0.00000 -0.00053 -0.00158
|
|
|
|
|
54 19F+1 0.00000 0.00074 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00074 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00087 0.00000 0.00000 0.00313 0.00948
|
|
|
|
|
61 2S -0.06940 0.00000 0.00000 -0.03679 -2.46545
|
|
|
|
|
62 3S -0.10802 0.00000 0.00000 -3.03722 0.23699
|
|
|
|
|
63 4S -0.05806 0.00000 0.00000 1.23231 -6.55306
|
|
|
|
|
64 5S 0.04938 0.00000 0.00000 0.37566 -0.03568
|
|
|
|
|
65 6S -0.00120 0.00000 0.00000 -0.01738 -0.13612
|
|
|
|
|
66 7S 0.12544 0.00000 0.00000 -0.84498 8.60604
|
|
|
|
|
67 8PX 0.00000 -0.01765 0.00000 0.00000 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 -0.01765 0.00000 0.00000
|
|
|
|
|
69 8PZ -0.02608 0.00000 0.00000 -0.12685 0.06856
|
|
|
|
|
70 9PX 0.00000 -0.13365 0.00000 0.00000 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 -0.13365 0.00000 0.00000
|
|
|
|
|
72 9PZ -0.02524 0.00000 0.00000 -2.28941 -0.13821
|
|
|
|
|
73 10PX 0.00000 0.09077 0.00000 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.09077 0.00000 0.00000
|
|
|
|
|
75 10PZ 0.04655 0.00000 0.00000 -0.48637 0.28399
|
|
|
|
|
76 11PX 0.00000 0.00872 0.00000 0.00000 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00872 0.00000 0.00000
|
|
|
|
|
78 11PZ 0.03705 0.00000 0.00000 0.13735 -0.06265
|
|
|
|
|
79 12PX 0.00000 -0.00800 0.00000 0.00000 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 -0.00800 0.00000 0.00000
|
|
|
|
|
81 12PZ -0.00177 0.00000 0.00000 -0.07167 -0.03399
|
|
|
|
|
82 13PX 0.00000 0.05064 0.00000 0.00000 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 0.05064 0.00000 0.00000
|
|
|
|
|
84 13PZ 0.05221 0.00000 0.00000 0.31881 -0.08936
|
|
|
|
|
85 14D 0 -0.21508 0.00000 0.00000 -1.21207 -0.05653
|
|
|
|
|
86 14D+1 0.00000 -0.35914 0.00000 0.00000 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 -0.35914 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.18940 0.00000 0.00000 -0.28911 0.26465
|
|
|
|
|
91 15D+1 0.00000 0.16595 0.00000 0.00000 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.16595 0.00000 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 -0.00145 0.00000 0.00000 0.00043 -0.00151
|
|
|
|
|
96 16D+1 0.00000 -0.00122 0.00000 0.00000 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 -0.00122 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.71677 0.00000 0.00000 0.72039 -0.02289
|
|
|
|
|
101 17D+1 0.00000 0.71943 0.00000 0.00000 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.71943 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 -0.00599 0.00000 0.00000 -0.46880 0.14793
|
|
|
|
|
106 18F+1 0.00000 -0.12469 0.00000 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 -0.12469 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 -0.00072 0.00000 0.00000 -0.00053 0.00158
|
|
|
|
|
113 19F+1 0.00000 -0.00074 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 -0.00074 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
86 87 88 89 90
|
|
|
|
|
(SGU)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V
|
|
|
|
|
Eigenvalues -- 5.08569 8.39391 8.39391 8.43912 8.43912
|
|
|
|
|
1 1 Na 1S 0.01203 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S -2.51037 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S 3.34390 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
4 4S -7.64630 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
5 5S 1.19196 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
6 6S -0.12933 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
7 7S 9.50958 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 -2.14880 0.00000 -2.15058
|
|
|
|
|
9 8PY 0.00000 -2.14880 0.00000 -2.15058 0.00000
|
|
|
|
|
10 8PZ -0.13466 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.29669 0.00000 0.40729
|
|
|
|
|
12 9PY 0.00000 0.29669 0.00000 0.40729 0.00000
|
|
|
|
|
13 9PZ -1.44886 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 -0.18984 0.00000 -0.19083
|
|
|
|
|
15 10PY 0.00000 -0.18984 0.00000 -0.19083 0.00000
|
|
|
|
|
16 10PZ -1.79923 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 0.06443 0.00000 0.12183
|
|
|
|
|
18 11PY 0.00000 0.06443 0.00000 0.12183 0.00000
|
|
|
|
|
19 11PZ 0.08508 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 2.21442 0.00000 2.23039
|
|
|
|
|
21 12PY 0.00000 2.21442 0.00000 2.23039 0.00000
|
|
|
|
|
22 12PZ 0.02147 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.02236 0.00000 -0.00584
|
|
|
|
|
24 13PY 0.00000 0.02236 0.00000 -0.00584 0.00000
|
|
|
|
|
25 13PZ 0.18160 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 14D 0 0.43836 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00750 0.00000 -0.06867
|
|
|
|
|
28 14D-1 0.00000 0.00750 0.00000 -0.06867 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.76270 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00087 0.00000 -0.08672
|
|
|
|
|
33 15D-1 0.00000 0.00087 0.00000 -0.08672 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 -0.00130 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 -0.00029 0.00000 0.00205
|
|
|
|
|
38 16D-1 0.00000 -0.00029 0.00000 0.00205 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 -0.03097 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 -0.00053 0.00000 0.00569
|
|
|
|
|
43 17D-1 0.00000 -0.00053 0.00000 0.00569 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 -0.26079 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
47 18F+1 0.00000 0.00000 -0.00658 0.00000 0.09602
|
|
|
|
|
48 18F-1 0.00000 -0.00658 0.00000 0.09602 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00006 0.00000 0.00133
|
|
|
|
|
55 19F-1 0.00000 0.00006 0.00000 0.00133 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S -0.01203 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 2S 2.51037 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 3S -3.34390 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
63 4S 7.64630 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 5S -1.19196 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 6S 0.12933 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 7S -9.50958 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 -2.14880 0.00000 2.15058
|
|
|
|
|
68 8PY 0.00000 -2.14880 0.00000 2.15058 0.00000
|
|
|
|
|
69 8PZ -0.13466 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 9PX 0.00000 0.00000 0.29669 0.00000 -0.40729
|
|
|
|
|
71 9PY 0.00000 0.29669 0.00000 -0.40729 0.00000
|
|
|
|
|
72 9PZ -1.44886 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 -0.18984 0.00000 0.19083
|
|
|
|
|
74 10PY 0.00000 -0.18984 0.00000 0.19083 0.00000
|
|
|
|
|
75 10PZ -1.79923 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
76 11PX 0.00000 0.00000 0.06443 0.00000 -0.12183
|
|
|
|
|
77 11PY 0.00000 0.06443 0.00000 -0.12183 0.00000
|
|
|
|
|
78 11PZ 0.08508 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 2.21442 0.00000 -2.23039
|
|
|
|
|
80 12PY 0.00000 2.21442 0.00000 -2.23039 0.00000
|
|
|
|
|
81 12PZ 0.02147 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.02236 0.00000 0.00584
|
|
|
|
|
83 13PY 0.00000 0.02236 0.00000 0.00584 0.00000
|
|
|
|
|
84 13PZ 0.18160 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
85 14D 0 -0.43836 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 -0.00750 0.00000 -0.06867
|
|
|
|
|
87 14D-1 0.00000 -0.00750 0.00000 -0.06867 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 -0.76270 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 -0.00087 0.00000 -0.08672
|
|
|
|
|
92 15D-1 0.00000 -0.00087 0.00000 -0.08672 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00130 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00029 0.00000 0.00205
|
|
|
|
|
97 16D-1 0.00000 0.00029 0.00000 0.00205 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.03097 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00053 0.00000 0.00569
|
|
|
|
|
102 17D-1 0.00000 0.00053 0.00000 0.00569 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 -0.26079 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 -0.00658 0.00000 -0.09602
|
|
|
|
|
107 18F-1 0.00000 -0.00658 0.00000 -0.09602 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00006 0.00000 -0.00133
|
|
|
|
|
114 19F-1 0.00000 0.00006 0.00000 -0.00133 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
91 92 93 94 95
|
|
|
|
|
(SGG)--V (SGU)--V (DLTG)-- (DLTG)-- (PHIU)--
|
|
|
|
|
Eigenvalues -- 8.49937 8.75194 12.49836 12.49836 12.49841
|
|
|
|
|
1 1 Na 1S -0.00444 0.00970 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S 0.07949 -0.17945 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S -0.00009 3.19011 0.00000 0.00000 0.00000
|
|
|
|
|
4 4S 0.44144 -1.87072 0.00000 0.00000 0.00000
|
|
|
|
|
5 5S -0.00510 0.94432 0.00000 0.00000 0.00000
|
|
|
|
|
6 6S 0.02099 -0.02309 0.00000 0.00000 0.00000
|
|
|
|
|
7 7S -0.48068 1.69508 0.00000 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PZ -2.15344 2.14154 0.00000 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PZ 0.26462 -2.37802 0.00000 0.00000 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PZ -0.14262 -1.11126 0.00000 0.00000 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PZ 0.08407 -0.03434 0.00000 0.00000 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 12PZ 2.24155 -2.35739 0.00000 0.00000 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 13PZ -0.03140 0.21313 0.00000 0.00000 0.00000
|
|
|
|
|
26 14D 0 0.00991 0.77960 0.00000 0.00000 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 -0.00083 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 -0.00083 0.00000
|
|
|
|
|
31 15D 0 -0.05013 0.69841 0.00000 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 -0.00070 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 -0.00070 0.00000
|
|
|
|
|
36 16D 0 0.00367 -0.01331 0.00000 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00066 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00066 0.00000
|
|
|
|
|
41 17D 0 0.00825 -0.03300 0.00000 0.00000 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 -0.00062 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.00062 0.00000
|
|
|
|
|
46 18F 0 0.06204 -0.40993 0.00000 0.00000 0.00000
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 -0.00878 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 -0.00878 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.00967
|
|
|
|
|
53 19F 0 0.00255 -0.00125 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.70717 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.70717 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.70717
|
|
|
|
|
60 2 Na 1S -0.00444 -0.00970 0.00000 0.00000 0.00000
|
|
|
|
|
61 2S 0.07949 0.17945 0.00000 0.00000 0.00000
|
|
|
|
|
62 3S -0.00009 -3.19011 0.00000 0.00000 0.00000
|
|
|
|
|
63 4S 0.44144 1.87072 0.00000 0.00000 0.00000
|
|
|
|
|
64 5S -0.00510 -0.94432 0.00000 0.00000 0.00000
|
|
|
|
|
65 6S 0.02099 0.02309 0.00000 0.00000 0.00000
|
|
|
|
|
66 7S -0.48068 -1.69508 0.00000 0.00000 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 8PZ 2.15344 2.14154 0.00000 0.00000 0.00000
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 9PZ -0.26462 -2.37802 0.00000 0.00000 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
75 10PZ 0.14262 -1.11126 0.00000 0.00000 0.00000
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
78 11PZ -0.08407 -0.03434 0.00000 0.00000 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
81 12PZ -2.24155 -2.35739 0.00000 0.00000 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
84 13PZ 0.03140 0.21313 0.00000 0.00000 0.00000
|
|
|
|
|
85 14D 0 0.00991 -0.77960 0.00000 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 -0.00083 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 -0.00083 0.00000
|
|
|
|
|
90 15D 0 -0.05013 -0.69841 0.00000 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 -0.00070 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 -0.00070 0.00000
|
|
|
|
|
95 16D 0 0.00367 0.01331 0.00000 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00066 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00066 0.00000
|
|
|
|
|
100 17D 0 0.00825 0.03300 0.00000 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 -0.00062 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 -0.00062 0.00000
|
|
|
|
|
105 18F 0 -0.06204 -0.40993 0.00000 0.00000 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00878 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00878 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 -0.00967
|
|
|
|
|
112 19F 0 -0.00255 -0.00125 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 -0.70717 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 -0.70717 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.70717
|
|
|
|
|
96 97 98 99 100
|
|
|
|
|
(PHIU)-- (PHIG)-- (PHIG)-- (SGU)--V (PIU)--V
|
|
|
|
|
Eigenvalues -- 12.49841 12.49883 12.49883 12.49919 12.49976
|
|
|
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00025 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.00000 -0.00212 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 0.00000 0.12315 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 0.00000 -0.04523 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 0.00000 0.06147 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
|
|
|
7 7S 0.00000 0.00000 0.00000 0.03719 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
|
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00445 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00580
|
|
|
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.07606 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.00306
|
|
|
|
|
16 10PZ 0.00000 0.00000 0.00000 -0.06407 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00066
|
|
|
|
|
19 11PZ 0.00000 0.00000 0.00000 -0.00189 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
|
|
|
22 12PZ 0.00000 0.00000 0.00000 -0.00863 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.00027
|
|
|
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00510 0.00000
|
|
|
|
|
26 14D 0 0.00000 0.00000 0.00000 0.02480 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00555
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00000 0.00000 0.00000 0.03378 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00474
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.00028 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00089
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.00096 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.00075
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00000 0.00000 0.00000 -0.02810 0.00000
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.01306
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 -0.00967 0.00000 -0.01164 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 -0.01164 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.70719 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.70720
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.70717 0.00000 0.70718 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.70718 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00000 0.00000 0.00000 -0.00025 0.00000
|
|
|
|
|
61 2S 0.00000 0.00000 0.00000 0.00212 0.00000
|
|
|
|
|
62 3S 0.00000 0.00000 0.00000 -0.12315 0.00000
|
|
|
|
|
63 4S 0.00000 0.00000 0.00000 0.04523 0.00000
|
|
|
|
|
64 5S 0.00000 0.00000 0.00000 -0.06147 0.00000
|
|
|
|
|
65 6S 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
|
|
|
66 7S 0.00000 0.00000 0.00000 -0.03719 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
|
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00445 0.00000
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00580
|
|
|
|
|
72 9PZ 0.00000 0.00000 0.00000 -0.07606 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 0.00000 -0.00306
|
|
|
|
|
75 10PZ 0.00000 0.00000 0.00000 -0.06407 0.00000
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 0.00000 0.00066
|
|
|
|
|
78 11PZ 0.00000 0.00000 0.00000 -0.00189 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
|
|
|
81 12PZ 0.00000 0.00000 0.00000 -0.00863 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 0.00000 -0.00027
|
|
|
|
|
84 13PZ 0.00000 0.00000 0.00000 0.00510 0.00000
|
|
|
|
|
85 14D 0 0.00000 0.00000 0.00000 -0.02480 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.00000 0.00555
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00000 0.00000 0.00000 -0.03378 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 0.00000 -0.00474
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00000 0.00028 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.00000 -0.00089
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 0.00000 0.00096 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 0.00000 0.00075
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 0.00000 -0.02810 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.00000 -0.01306
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 -0.00967 0.00000 0.01164 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.01164 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 0.70719 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000 0.70720
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.70717 0.00000 -0.70718 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 -0.70718 0.00000 0.00000 0.00000
|
|
|
|
|
101 102 103 104 105
|
|
|
|
|
(PIU)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
|
|
|
|
|
Eigenvalues -- 12.49976 12.49980 12.49980 12.50106 12.50106
|
|
|
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00025 0.00000 0.00000 0.00000 0.00527
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.00527 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00580 0.00000 0.00000 0.00000 -0.02173
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 -0.02173 0.00000
|
|
|
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 10PX -0.00306 0.00000 0.00000 0.00000 -0.03127
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 -0.03127 0.00000
|
|
|
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 11PX 0.00066 0.00000 0.00000 0.00000 0.00693
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 0.00693 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 12PX -0.00003 0.00000 0.00000 0.00000 -0.00776
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 -0.00776 0.00000
|
|
|
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
23 13PX -0.00027 0.00000 0.00000 0.00000 0.00454
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.00454 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 14D+1 -0.00555 0.00000 0.00000 0.00000 0.01135
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.01135 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.00474 0.00000 0.00000 0.00000 0.03430
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 0.03430 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00602 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00602 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00089 0.00000 0.00000 0.00000 -0.00095
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.00095 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00031 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 17D+1 -0.00075 0.00000 0.00000 0.00000 -0.00085
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.00085 0.00000
|
|
|
|
|
44 17D+2 0.00000 -0.00063 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
47 18F+1 -0.01306 0.00000 0.00000 0.00000 -0.03256
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.03256 0.00000
|
|
|
|
|
49 18F+2 0.00000 -0.01745 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 -0.01745 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.70720 0.00000 0.00000 0.00000 0.70724
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.70724 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.70720 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.70720 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 8PX 0.00025 0.00000 0.00000 0.00000 -0.00527
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 -0.00527 0.00000
|
|
|
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 9PX 0.00580 0.00000 0.00000 0.00000 0.02173
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.02173 0.00000
|
|
|
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10PX -0.00306 0.00000 0.00000 0.00000 0.03127
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 0.03127 0.00000
|
|
|
|
|
75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
76 11PX 0.00066 0.00000 0.00000 0.00000 -0.00693
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 -0.00693 0.00000
|
|
|
|
|
78 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
79 12PX -0.00003 0.00000 0.00000 0.00000 0.00776
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.00776 0.00000
|
|
|
|
|
81 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
82 13PX -0.00027 0.00000 0.00000 0.00000 -0.00454
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 -0.00454 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
85 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00555 0.00000 0.00000 0.00000 0.01135
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.01135 0.00000
|
|
|
|
|
88 14D+2 0.00000 -0.00013 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
91 15D+1 -0.00474 0.00000 0.00000 0.00000 0.03430
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 0.03430 0.00000
|
|
|
|
|
93 15D+2 0.00000 -0.00602 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 -0.00602 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
96 16D+1 -0.00089 0.00000 0.00000 0.00000 -0.00095
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 -0.00095 0.00000
|
|
|
|
|
98 16D+2 0.00000 -0.00031 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00075 0.00000 0.00000 0.00000 -0.00085
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 -0.00085 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00063 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00063 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
106 18F+1 -0.01306 0.00000 0.00000 0.00000 0.03256
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.03256 0.00000
|
|
|
|
|
108 18F+2 0.00000 -0.01745 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 -0.01745 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.70720 0.00000 0.00000 0.00000 -0.70724
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 -0.70724 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.70720 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.70720 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
106 107 108 109 110
|
|
|
|
|
(SGG)--V (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V
|
|
|
|
|
Eigenvalues -- 12.50148 14.70548 14.70548 14.70577 14.70577
|
|
|
|
|
1 1 Na 1S 0.00220 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S -0.00252 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S -0.02751 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
4 4S -0.05699 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
5 5S 0.01854 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
6 6S -0.00673 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
7 7S 0.05411 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 -0.00114 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.00114
|
|
|
|
|
10 8PZ 0.00999 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
|
|
|
13 9PZ 0.01303 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 -0.00867 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.00867
|
|
|
|
|
16 10PZ -0.03101 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.00390 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00390
|
|
|
|
|
19 11PZ 0.00611 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00120 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00120
|
|
|
|
|
22 12PZ -0.01257 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 -0.00072 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.00072
|
|
|
|
|
25 13PZ 0.00659 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 14D 0 -0.00729 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.06968 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.06968
|
|
|
|
|
29 14D+2 0.00000 0.06907 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.06907 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.02733 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.04574 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 -0.04574
|
|
|
|
|
34 15D+2 0.00000 -0.03839 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 -0.03839 0.00000 0.00000
|
|
|
|
|
36 16D 0 -0.00068 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.82947 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.82947
|
|
|
|
|
39 16D+2 0.00000 0.82947 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.82947 0.00000 0.00000
|
|
|
|
|
41 17D 0 -0.00078 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.43646 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.43646
|
|
|
|
|
44 17D+2 0.00000 -0.43644 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 -0.43644 0.00000 0.00000
|
|
|
|
|
46 18F 0 -0.02093 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00781 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00781
|
|
|
|
|
49 18F+2 0.00000 0.00241 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00241 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.70723 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.00081 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.00081
|
|
|
|
|
56 19F+2 0.00000 -0.00059 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00220 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 2S -0.00252 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 3S -0.02751 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
63 4S -0.05699 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 5S 0.01854 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 6S -0.00673 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 7S 0.05411 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 -0.00114 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 -0.00114
|
|
|
|
|
69 8PZ -0.00999 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
|
|
|
72 9PZ -0.01303 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 -0.00867 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 0.00000 -0.00867
|
|
|
|
|
75 10PZ 0.03101 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.00390 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 0.00000 0.00390
|
|
|
|
|
78 11PZ -0.00611 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00120 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.00000 0.00120
|
|
|
|
|
81 12PZ 0.01257 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 -0.00072 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 0.00000 -0.00072
|
|
|
|
|
84 13PZ -0.00659 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
85 14D 0 -0.00729 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 -0.06968 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.00000 -0.06968
|
|
|
|
|
88 14D+2 0.00000 0.06907 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.06907 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.02733 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 0.04574 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 0.00000 0.04574
|
|
|
|
|
93 15D+2 0.00000 -0.03839 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 -0.03839 0.00000 0.00000
|
|
|
|
|
95 16D 0 -0.00068 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 -0.82947 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.00000 -0.82947
|
|
|
|
|
98 16D+2 0.00000 0.82947 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.82947 0.00000 0.00000
|
|
|
|
|
100 17D 0 -0.00078 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.43646 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 0.00000 0.43646
|
|
|
|
|
103 17D+2 0.00000 -0.43644 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 -0.43644 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.02093 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00781 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00781
|
|
|
|
|
108 18F+2 0.00000 -0.00241 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 -0.00241 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 -0.70723 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 -0.00081 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000 -0.00081
|
|
|
|
|
115 19F+2 0.00000 0.00059 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00059 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 112 113 114 115
|
|
|
|
|
(DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V
|
|
|
|
|
Eigenvalues -- 14.71133 14.71133 14.72304 14.73446 14.73446
|
|
|
|
|
1 1 Na 1S 0.00000 0.00000 0.00438 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.00523 0.00000 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 0.04282 0.00000 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 -0.04494 0.00000 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 -0.01918 0.00000 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 -0.01100 0.00000 0.00000
|
|
|
|
|
7 7S 0.00000 0.00000 0.04325 0.00000 0.00000
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00908
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.00908 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.00000 0.01497 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.04166
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 -0.04166 0.00000
|
|
|
|
|
13 9PZ 0.00000 0.00000 -0.00752 0.00000 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.03440
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.03440 0.00000
|
|
|
|
|
16 10PZ 0.00000 0.00000 0.01500 0.00000 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00328
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 0.00328 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00000 0.01424 0.00000 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 -0.01497
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 -0.01497 0.00000
|
|
|
|
|
22 12PZ 0.00000 0.00000 -0.02086 0.00000 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.01143
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.01143 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00000 0.01081 0.00000 0.00000
|
|
|
|
|
26 14D 0 0.00000 0.00000 0.07700 0.00000 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.12456
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.12456 0.00000
|
|
|
|
|
29 14D+2 0.07839 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.07839 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00000 0.00000 -0.06726 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.06332
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 -0.06332 0.00000
|
|
|
|
|
34 15D+2 -0.05398 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 -0.05398 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.82997 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.83044
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.83044 0.00000
|
|
|
|
|
39 16D+2 0.82966 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.82966 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00000 0.00000 -0.43935 0.00000 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.44168
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.44168 0.00000
|
|
|
|
|
44 17D+2 -0.43747 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 -0.43747 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00000 0.00000 -0.00223 0.00000 0.00000
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.03965
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.03965 0.00000
|
|
|
|
|
49 18F+2 -0.00237 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 -0.00237 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00072 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00106
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00106 0.00000
|
|
|
|
|
56 19F+2 -0.00024 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 -0.00024 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00000 0.00000 0.00438 0.00000 0.00000
|
|
|
|
|
61 2S 0.00000 0.00000 0.00523 0.00000 0.00000
|
|
|
|
|
62 3S 0.00000 0.00000 0.04282 0.00000 0.00000
|
|
|
|
|
63 4S 0.00000 0.00000 -0.04494 0.00000 0.00000
|
|
|
|
|
64 5S 0.00000 0.00000 -0.01918 0.00000 0.00000
|
|
|
|
|
65 6S 0.00000 0.00000 -0.01100 0.00000 0.00000
|
|
|
|
|
66 7S 0.00000 0.00000 0.04325 0.00000 0.00000
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 -0.00908
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 -0.00908 0.00000
|
|
|
|
|
69 8PZ 0.00000 0.00000 -0.01497 0.00000 0.00000
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.04166
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.04166 0.00000
|
|
|
|
|
72 9PZ 0.00000 0.00000 0.00752 0.00000 0.00000
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 0.00000 -0.03440
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 -0.03440 0.00000
|
|
|
|
|
75 10PZ 0.00000 0.00000 -0.01500 0.00000 0.00000
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.00000 -0.00328
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 -0.00328 0.00000
|
|
|
|
|
78 11PZ 0.00000 0.00000 -0.01424 0.00000 0.00000
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00000 0.01497
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.01497 0.00000
|
|
|
|
|
81 12PZ 0.00000 0.00000 0.02086 0.00000 0.00000
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 0.00000 -0.01143
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 -0.01143 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00000 -0.01081 0.00000 0.00000
|
|
|
|
|
85 14D 0 0.00000 0.00000 0.07700 0.00000 0.00000
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00000 0.12456
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.12456 0.00000
|
|
|
|
|
88 14D+2 -0.07839 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 -0.07839 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00000 0.00000 -0.06726 0.00000 0.00000
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 0.00000 -0.06332
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 -0.06332 0.00000
|
|
|
|
|
93 15D+2 0.05398 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.05398 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.82997 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00000 0.83044
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.83044 0.00000
|
|
|
|
|
98 16D+2 -0.82966 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 -0.82966 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00000 0.00000 -0.43935 0.00000 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00000 -0.44168
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 -0.44168 0.00000
|
|
|
|
|
103 17D+2 0.43747 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.43747 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 0.00223 0.00000 0.00000
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00000 0.03965
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.03965 0.00000
|
|
|
|
|
108 18F+2 -0.00237 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 -0.00237 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 -0.00072 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 -0.00106
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 -0.00106 0.00000
|
|
|
|
|
115 19F+2 -0.00024 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 -0.00024 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 117 118
|
2019-04-01 12:09:35 +02:00
|
|
|
(SGU)--V (SGG)--V (SGU)--V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 14.79165 25.67616 25.97200
|
|
|
|
|
1 1 Na 1S 0.00579 -1.24208 -1.24963
|
|
|
|
|
2 2S -0.01133 -5.34901 -5.45670
|
|
|
|
|
3 3S 0.91651 0.18606 2.45744
|
|
|
|
|
4 4S -0.45115 -6.08492 -6.99615
|
|
|
|
|
5 5S -0.18031 -0.03158 0.91244
|
|
|
|
|
6 6S -0.01105 2.72663 2.75145
|
|
|
|
|
7 7S 0.36185 9.32393 10.15403
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.05012 0.03547 0.05277
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PZ -0.69073 0.09847 -1.04366
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PZ -0.11820 -0.20521 -1.34993
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PZ 0.05093 0.04440 0.06137
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000
|
|
|
|
|
22 12PZ -0.09811 -0.05253 -0.12374
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000
|
|
|
|
|
25 13PZ 0.07260 0.04849 0.10670
|
|
|
|
|
26 14D 0 0.38488 -0.04505 0.30305
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.06872 0.19585 0.56876
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.83220 0.00557 0.00788
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 -0.45260 -0.00822 -0.01332
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 -0.14214 -0.10513 -0.18566
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00040 0.00307 0.00032
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S -0.00579 -1.24208 1.24963
|
|
|
|
|
61 2S 0.01133 -5.34901 5.45670
|
|
|
|
|
62 3S -0.91651 0.18606 -2.45744
|
|
|
|
|
63 4S 0.45115 -6.08492 6.99615
|
|
|
|
|
64 5S 0.18031 -0.03158 -0.91244
|
|
|
|
|
65 6S 0.01105 2.72663 -2.75145
|
|
|
|
|
66 7S -0.36185 9.32393 -10.15403
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000
|
|
|
|
|
69 8PZ 0.05012 -0.03547 0.05277
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000
|
|
|
|
|
72 9PZ -0.69073 -0.09847 -1.04366
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000
|
|
|
|
|
75 10PZ -0.11820 0.20521 -1.34993
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000
|
|
|
|
|
78 11PZ 0.05093 -0.04440 0.06137
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000
|
|
|
|
|
81 12PZ -0.09811 0.05253 -0.12374
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000
|
|
|
|
|
84 13PZ 0.07260 -0.04849 0.10670
|
|
|
|
|
85 14D 0 -0.38488 -0.04505 -0.30305
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 -0.06872 0.19585 -0.56876
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 -0.83220 0.00557 -0.00788
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.45260 -0.00822 0.01332
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 -0.14214 0.10513 -0.18566
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00040 -0.00307 0.00032
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
Alpha Density Matrix:
|
|
|
|
|
1 2 3 4 5
|
2019-04-09 14:51:49 +02:00
|
|
|
1 1 Na 1S 1.06047
|
|
|
|
|
2 2S -0.20342 0.68457
|
|
|
|
|
3 3S 0.00734 -0.03010 0.09943
|
|
|
|
|
4 4S -0.06233 0.21063 -0.03096 0.06964
|
|
|
|
|
5 5S 0.00737 -0.02956 0.08726 -0.02817 0.07689
|
|
|
|
|
6 6S -0.00003 0.00013 -0.00018 0.00008 -0.00016
|
|
|
|
|
7 7S -0.00069 0.00269 -0.00337 0.00155 -0.00301
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.00190 -0.00769 0.02622 -0.00244 0.01061
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PZ -0.00110 0.00423 -0.01169 0.00383 -0.01011
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PZ -0.00075 0.00337 -0.01550 0.00443 -0.01356
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PZ -0.00013 0.00047 -0.00053 0.00026 -0.00048
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 12PZ -0.00023 0.00035 0.00010 0.00008 0.00010
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 13PZ -0.00043 0.00134 0.00014 0.00038 0.00010
|
|
|
|
|
26 14D 0 0.00029 -0.00110 0.00256 -0.00087 0.00214
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 -0.00006 0.00009 0.00214 -0.00044 0.00183
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 -0.00001 0.00002 -0.00001 0.00002
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00002 -0.00009 0.00030 -0.00009 0.00025
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 -0.00003 0.00013 -0.00080 0.00021 -0.00066
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00071 -0.00286 0.00877 -0.00276 0.00767
|
|
|
|
|
61 2S -0.00286 0.01152 -0.03502 0.01111 -0.03061
|
|
|
|
|
62 3S 0.00877 -0.03502 0.09850 -0.03236 0.08719
|
|
|
|
|
63 4S -0.00276 0.01111 -0.03236 0.01049 -0.02848
|
|
|
|
|
64 5S 0.00767 -0.03061 0.08719 -0.02848 0.07688
|
|
|
|
|
65 6S -0.00001 0.00005 -0.00018 0.00005 -0.00016
|
|
|
|
|
66 7S -0.00022 0.00090 -0.00347 0.00102 -0.00302
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 8PZ -0.00070 0.00272 0.00366 -0.00114 -0.00852
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 9PZ 0.00095 -0.00389 0.01120 -0.00370 0.01007
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
75 10PZ 0.00164 -0.00638 0.01526 -0.00531 0.01354
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
78 11PZ 0.00002 -0.00011 0.00055 -0.00015 0.00048
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
81 12PZ -0.00002 0.00006 -0.00013 0.00005 -0.00010
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
84 13PZ 0.00002 -0.00005 -0.00008 0.00000 -0.00009
|
|
|
|
|
85 14D 0 0.00011 -0.00052 0.00228 -0.00068 0.00212
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00022 -0.00088 0.00201 -0.00072 0.00182
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00002 0.00000 0.00001
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00003 -0.00011 0.00026 -0.00009 0.00024
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 -0.00003 0.00005 0.00069 -0.00015 0.00065
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
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|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 112 113 114 115
|
|
|
|
|
111 18F-3 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 117 118
|
|
|
|
|
116 19F-2 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
Beta Density Matrix:
|
|
|
|
|
1 2 3 4 5
|
2019-04-09 14:51:49 +02:00
|
|
|
1 1 Na 1S 1.06047
|
|
|
|
|
2 2S -0.20342 0.68457
|
|
|
|
|
3 3S 0.00734 -0.03010 0.09943
|
|
|
|
|
4 4S -0.06233 0.21063 -0.03096 0.06964
|
|
|
|
|
5 5S 0.00737 -0.02956 0.08726 -0.02817 0.07689
|
|
|
|
|
6 6S -0.00003 0.00013 -0.00018 0.00008 -0.00016
|
|
|
|
|
7 7S -0.00069 0.00269 -0.00337 0.00155 -0.00301
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.00190 -0.00769 0.02622 -0.00244 0.01061
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PZ -0.00110 0.00423 -0.01169 0.00383 -0.01011
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PZ -0.00075 0.00337 -0.01550 0.00443 -0.01356
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PZ -0.00013 0.00047 -0.00053 0.00026 -0.00048
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 12PZ -0.00023 0.00035 0.00010 0.00008 0.00010
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 13PZ -0.00043 0.00134 0.00014 0.00038 0.00010
|
|
|
|
|
26 14D 0 0.00029 -0.00110 0.00256 -0.00087 0.00214
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 -0.00006 0.00009 0.00214 -0.00044 0.00183
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 -0.00001 0.00002 -0.00001 0.00002
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00002 -0.00009 0.00030 -0.00009 0.00025
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 -0.00003 0.00013 -0.00080 0.00021 -0.00066
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00071 -0.00286 0.00877 -0.00276 0.00767
|
|
|
|
|
61 2S -0.00286 0.01152 -0.03502 0.01111 -0.03061
|
|
|
|
|
62 3S 0.00877 -0.03502 0.09850 -0.03236 0.08719
|
|
|
|
|
63 4S -0.00276 0.01111 -0.03236 0.01049 -0.02848
|
|
|
|
|
64 5S 0.00767 -0.03061 0.08719 -0.02848 0.07688
|
|
|
|
|
65 6S -0.00001 0.00005 -0.00018 0.00005 -0.00016
|
|
|
|
|
66 7S -0.00022 0.00090 -0.00347 0.00102 -0.00302
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 8PZ -0.00070 0.00272 0.00366 -0.00114 -0.00852
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 9PZ 0.00095 -0.00389 0.01120 -0.00370 0.01007
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
75 10PZ 0.00164 -0.00638 0.01526 -0.00531 0.01354
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
78 11PZ 0.00002 -0.00011 0.00055 -0.00015 0.00048
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
81 12PZ -0.00002 0.00006 -0.00013 0.00005 -0.00010
|
|
|
|
|
82 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
84 13PZ 0.00002 -0.00005 -0.00008 0.00000 -0.00009
|
|
|
|
|
85 14D 0 0.00011 -0.00052 0.00228 -0.00068 0.00212
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00022 -0.00088 0.00201 -0.00072 0.00182
|
|
|
|
|
91 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
92 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00002 0.00000 0.00001
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00003 -0.00011 0.00026 -0.00009 0.00024
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 -0.00003 0.00005 0.00069 -0.00015 0.00065
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
6 7 8 9 10
|
2019-04-09 14:51:49 +02:00
|
|
|
6 6S 0.00000
|
|
|
|
|
7 7S 0.00001 0.00013
|
|
|
|
|
8 8PX 0.00000 0.00000 0.99841
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.99841
|
|
|
|
|
10 8PZ -0.00014 -0.00047 0.00000 0.00000 0.99942
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00157 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 0.00157 0.00000
|
|
|
|
|
13 9PZ 0.00002 0.00037 0.00000 0.00000 -0.00752
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00226 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.00226 0.00000
|
|
|
|
|
16 10PZ 0.00003 0.00051 0.00000 0.00000 -0.00467
|
|
|
|
|
17 11PX 0.00000 0.00000 -0.00093 0.00000 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 -0.00093 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00002 0.00000 0.00000 -0.00001
|
|
|
|
|
20 12PX 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
|
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00084
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00062 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.00062 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00143
|
|
|
|
|
26 14D 0 0.00000 -0.00007 0.00000 0.00000 0.00535
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00219 0.00000 0.00000
|
|
|
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00219 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00000 -0.00006 0.00000 0.00000 0.00193
|
|
|
|
|
32 15D+1 0.00000 0.00000 -0.00090 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 -0.00090 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00000 -0.00001 0.00000 0.00000 0.00151
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00137 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00000 0.00002 0.00000 0.00000 -0.00189
|
|
|
|
|
47 18F+1 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.00043 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S -0.00001 -0.00022 0.00000 0.00000 0.00070
|
|
|
|
|
61 2S 0.00005 0.00090 0.00000 0.00000 -0.00272
|
|
|
|
|
62 3S -0.00018 -0.00347 0.00000 0.00000 -0.00366
|
|
|
|
|
63 4S 0.00005 0.00102 0.00000 0.00000 0.00114
|
|
|
|
|
64 5S -0.00016 -0.00302 0.00000 0.00000 0.00852
|
|
|
|
|
65 6S 0.00000 0.00001 0.00000 0.00000 -0.00009
|
|
|
|
|
66 7S 0.00001 0.00012 0.00000 0.00000 -0.00346
|
|
|
|
|
67 8PX 0.00000 0.00000 -0.00041 0.00000 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 -0.00041 0.00000
|
|
|
|
|
69 8PZ 0.00009 0.00346 0.00000 0.00000 0.00107
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00095 0.00000 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.00095 0.00000
|
|
|
|
|
72 9PZ -0.00002 -0.00041 0.00000 0.00000 -0.00883
|
|
|
|
|
73 10PX 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 -0.00040 0.00000
|
|
|
|
|
75 10PZ -0.00003 -0.00054 0.00000 0.00000 -0.00263
|
|
|
|
|
76 11PX 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
|
|
|
77 11PY 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
|
|
|
78 11PZ 0.00000 -0.00002 0.00000 0.00000 0.00060
|
|
|
|
|
79 12PX 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
|
|
|
80 12PY 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
|
|
|
81 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00025
|
|
|
|
|
82 13PX 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
|
|
|
83 13PY 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
|
|
|
84 13PZ 0.00000 0.00001 0.00000 0.00000 0.00030
|
|
|
|
|
85 14D 0 0.00000 -0.00010 0.00000 0.00000 -0.00399
|
|
|
|
|
86 14D+1 0.00000 0.00000 0.00093 0.00000 0.00000
|
|
|
|
|
87 14D-1 0.00000 0.00000 0.00000 0.00093 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
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99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 17D 0 0.00000 0.00000 0.00000 0.00000 0.00001
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101 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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102 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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105 18F 0 0.00000 0.00000 0.00000 0.00000 0.00003
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106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 87 88 89 90
|
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86 14D+1 0.00001
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87 14D-1 0.00000 0.00001
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88 14D+2 0.00000 0.00000 0.00000
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89 14D-2 0.00000 0.00000 0.00000 0.00000
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90 15D 0 0.00000 0.00000 0.00000 0.00000 0.00005
|
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91 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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97 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 17D 0 0.00000 0.00000 0.00000 0.00000 0.00001
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101 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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102 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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105 18F 0 0.00000 0.00000 0.00000 0.00000 0.00002
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106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 92 93 94 95
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91 15D+1 0.00000
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92 15D-1 0.00000 0.00000
|
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93 15D+2 0.00000 0.00000 0.00000
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94 15D-2 0.00000 0.00000 0.00000 0.00000
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95 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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96 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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97 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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98 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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101 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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102 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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105 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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96 97 98 99 100
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96 16D+1 0.00000
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97 16D-1 0.00000 0.00000
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98 16D+2 0.00000 0.00000 0.00000
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99 16D-2 0.00000 0.00000 0.00000 0.00000
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100 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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101 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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102 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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103 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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104 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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105 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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101 102 103 104 105
|
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101 17D+1 0.00000
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102 17D-1 0.00000 0.00000
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103 17D+2 0.00000 0.00000 0.00000
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104 17D-2 0.00000 0.00000 0.00000 0.00000
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105 18F 0 0.00000 0.00000 0.00000 0.00000 0.00001
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106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
106 107 108 109 110
|
|
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106 18F+1 0.00000
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107 18F-1 0.00000 0.00000
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108 18F+2 0.00000 0.00000 0.00000
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109 18F-2 0.00000 0.00000 0.00000 0.00000
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110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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111 112 113 114 115
|
|
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111 18F-3 0.00000
|
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112 19F 0 0.00000 0.00000
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113 19F+1 0.00000 0.00000 0.00000
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114 19F-1 0.00000 0.00000 0.00000 0.00000
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115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
116 117 118
|
|
|
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116 19F-2 0.00000
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117 19F+3 0.00000 0.00000
|
|
|
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118 19F-3 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
Full Mulliken population analysis:
|
|
|
|
|
1 2 3 4 5
|
2019-04-09 14:51:49 +02:00
|
|
|
1 1 Na 1S 2.12095
|
|
|
|
|
2 2S -0.10162 1.36915
|
|
|
|
|
3 3S 0.00039 -0.01414 0.19887
|
|
|
|
|
4 4S -0.01999 0.33907 -0.03075 0.13929
|
|
|
|
|
5 5S 0.00027 -0.00798 0.14979 -0.01618 0.15378
|
|
|
|
|
6 6S -0.00004 0.00021 -0.00003 0.00007 -0.00002
|
|
|
|
|
7 7S -0.00028 0.00480 -0.00272 0.00303 -0.00139
|
|
|
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 0.00000 0.00000 0.00009 0.00000 0.00013
|
|
|
|
|
61 2S 0.00000 0.00000 -0.00284 0.00000 -0.00387
|
|
|
|
|
62 3S 0.00009 -0.00284 0.07483 -0.00599 0.08609
|
|
|
|
|
63 4S 0.00000 0.00000 -0.00599 0.00001 -0.00785
|
|
|
|
|
64 5S 0.00013 -0.00387 0.08609 -0.00785 0.10446
|
|
|
|
|
65 6S 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
|
|
|
66 7S 0.00000 0.00000 -0.00050 0.00000 -0.00066
|
|
|
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 8PZ 0.00000 0.00000 0.00026 0.00000 -0.00039
|
|
|
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 9PZ 0.00002 -0.00049 0.00877 -0.00107 0.00538
|
|
|
|
|
73 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
74 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
75 10PZ 0.00006 -0.00157 0.01884 -0.00272 0.01395
|
|
|
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|
|
101 102 103 104 105
|
|
|
|
|
101 17D+1 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
|
|
|
106 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
106 107 108 109 110
|
|
|
|
|
106 18F+1 0.00000
|
|
|
|
|
107 18F-1 0.00000 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 112 113 114 115
|
|
|
|
|
111 18F-3 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 117 118
|
|
|
|
|
116 19F-2 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
Gross orbital populations:
|
|
|
|
|
Total Alpha Beta Spin
|
2019-04-09 14:51:49 +02:00
|
|
|
1 1 Na 1S 1.99999 0.99999 0.99999 0.00000
|
|
|
|
|
2 2S 1.58037 0.79018 0.79018 0.00000
|
|
|
|
|
3 3S 0.48435 0.24218 0.24218 0.00000
|
|
|
|
|
4 4S 0.39615 0.19807 0.19807 0.00000
|
|
|
|
|
5 5S 0.47703 0.23852 0.23852 0.00000
|
|
|
|
|
6 6S 0.00018 0.00009 0.00009 0.00000
|
|
|
|
|
7 7S 0.00216 0.00108 0.00108 0.00000
|
|
|
|
|
8 8PX 1.99839 0.99919 0.99919 0.00000
|
|
|
|
|
9 8PY 1.99839 0.99919 0.99919 0.00000
|
|
|
|
|
10 8PZ 1.99819 0.99910 0.99910 0.00000
|
|
|
|
|
11 9PX 0.00067 0.00033 0.00033 0.00000
|
|
|
|
|
12 9PY 0.00067 0.00033 0.00033 0.00000
|
|
|
|
|
13 9PZ 0.01860 0.00930 0.00930 0.00000
|
|
|
|
|
14 10PX 0.00040 0.00020 0.00020 0.00000
|
|
|
|
|
15 10PY 0.00040 0.00020 0.00020 0.00000
|
|
|
|
|
16 10PZ 0.03668 0.01834 0.01834 0.00000
|
|
|
|
|
17 11PX -0.00005 -0.00002 -0.00002 0.00000
|
|
|
|
|
18 11PY -0.00005 -0.00002 -0.00002 0.00000
|
|
|
|
|
19 11PZ 0.00124 0.00062 0.00062 0.00000
|
|
|
|
|
20 12PX -0.00051 -0.00026 -0.00026 0.00000
|
|
|
|
|
21 12PY -0.00051 -0.00026 -0.00026 0.00000
|
|
|
|
|
22 12PZ -0.00159 -0.00079 -0.00079 0.00000
|
|
|
|
|
23 13PX 0.00091 0.00045 0.00045 0.00000
|
|
|
|
|
24 13PY 0.00091 0.00045 0.00045 0.00000
|
|
|
|
|
25 13PZ 0.00206 0.00103 0.00103 0.00000
|
|
|
|
|
26 14D 0 0.00210 0.00105 0.00105 0.00000
|
|
|
|
|
27 14D+1 0.00006 0.00003 0.00003 0.00000
|
|
|
|
|
28 14D-1 0.00006 0.00003 0.00003 0.00000
|
|
|
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 15D 0 0.00197 0.00099 0.00099 0.00000
|
|
|
|
|
32 15D+1 0.00003 0.00001 0.00001 0.00000
|
|
|
|
|
33 15D-1 0.00003 0.00001 0.00001 0.00000
|
|
|
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 17D 0 0.00001 0.00001 0.00001 0.00000
|
|
|
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 18F 0 0.00049 0.00025 0.00025 0.00000
|
|
|
|
|
47 18F+1 0.00011 0.00006 0.00006 0.00000
|
|
|
|
|
48 18F-1 0.00011 0.00006 0.00006 0.00000
|
|
|
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 2 Na 1S 1.99999 0.99999 0.99999 0.00000
|
|
|
|
|
61 2S 1.58037 0.79018 0.79018 0.00000
|
|
|
|
|
62 3S 0.48435 0.24218 0.24218 0.00000
|
|
|
|
|
63 4S 0.39615 0.19807 0.19807 0.00000
|
|
|
|
|
64 5S 0.47703 0.23852 0.23852 0.00000
|
|
|
|
|
65 6S 0.00018 0.00009 0.00009 0.00000
|
|
|
|
|
66 7S 0.00216 0.00108 0.00108 0.00000
|
|
|
|
|
67 8PX 1.99839 0.99919 0.99919 0.00000
|
|
|
|
|
68 8PY 1.99839 0.99919 0.99919 0.00000
|
|
|
|
|
69 8PZ 1.99819 0.99910 0.99910 0.00000
|
|
|
|
|
70 9PX 0.00067 0.00033 0.00033 0.00000
|
|
|
|
|
71 9PY 0.00067 0.00033 0.00033 0.00000
|
|
|
|
|
72 9PZ 0.01860 0.00930 0.00930 0.00000
|
|
|
|
|
73 10PX 0.00040 0.00020 0.00020 0.00000
|
|
|
|
|
74 10PY 0.00040 0.00020 0.00020 0.00000
|
|
|
|
|
75 10PZ 0.03668 0.01834 0.01834 0.00000
|
|
|
|
|
76 11PX -0.00005 -0.00002 -0.00002 0.00000
|
|
|
|
|
77 11PY -0.00005 -0.00002 -0.00002 0.00000
|
|
|
|
|
78 11PZ 0.00124 0.00062 0.00062 0.00000
|
|
|
|
|
79 12PX -0.00051 -0.00026 -0.00026 0.00000
|
|
|
|
|
80 12PY -0.00051 -0.00026 -0.00026 0.00000
|
|
|
|
|
81 12PZ -0.00159 -0.00079 -0.00079 0.00000
|
|
|
|
|
82 13PX 0.00091 0.00045 0.00045 0.00000
|
|
|
|
|
83 13PY 0.00091 0.00045 0.00045 0.00000
|
|
|
|
|
84 13PZ 0.00206 0.00103 0.00103 0.00000
|
|
|
|
|
85 14D 0 0.00210 0.00105 0.00105 0.00000
|
|
|
|
|
86 14D+1 0.00006 0.00003 0.00003 0.00000
|
|
|
|
|
87 14D-1 0.00006 0.00003 0.00003 0.00000
|
|
|
|
|
88 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
89 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 15D 0 0.00197 0.00099 0.00099 0.00000
|
|
|
|
|
91 15D+1 0.00003 0.00001 0.00001 0.00000
|
|
|
|
|
92 15D-1 0.00003 0.00001 0.00001 0.00000
|
|
|
|
|
93 15D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
94 15D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
95 16D 0 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
96 16D+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
97 16D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
98 16D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
99 16D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
100 17D 0 0.00001 0.00001 0.00001 0.00000
|
|
|
|
|
101 17D+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
102 17D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
103 17D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
104 17D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
105 18F 0 0.00049 0.00025 0.00025 0.00000
|
|
|
|
|
106 18F+1 0.00011 0.00006 0.00006 0.00000
|
|
|
|
|
107 18F-1 0.00011 0.00006 0.00006 0.00000
|
|
|
|
|
108 18F+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
109 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
110 18F+3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
111 18F-3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
112 19F 0 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
113 19F+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
114 19F-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
115 19F+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
116 19F-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
117 19F+3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
118 19F-3 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
Condensed to atoms (all electrons):
|
|
|
|
|
1 2
|
2019-04-09 14:51:49 +02:00
|
|
|
1 Na 10.592963 0.407037
|
|
|
|
|
2 Na 0.407037 10.592963
|
2019-04-01 12:09:35 +02:00
|
|
|
Atomic-Atomic Spin Densities.
|
|
|
|
|
1 2
|
|
|
|
|
1 Na 0.000000 0.000000
|
|
|
|
|
2 Na 0.000000 0.000000
|
|
|
|
|
Mulliken charges and spin densities:
|
|
|
|
|
1 2
|
|
|
|
|
1 Na 0.000000 0.000000
|
|
|
|
|
2 Na 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 Na 0.000000 0.000000
|
|
|
|
|
2 Na 0.000000 0.000000
|
2019-04-09 14:51:49 +02:00
|
|
|
Electronic spatial extent (au): <R**2>= 222.6659
|
2019-04-01 12:09:35 +02:00
|
|
|
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):
|
2019-04-09 14:51:49 +02:00
|
|
|
XX= -24.7755 YY= -24.7755 ZZ= -9.8067
|
2019-04-01 12:09:35 +02:00
|
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
|
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
2019-04-09 14:51:49 +02:00
|
|
|
XX= -4.9896 YY= -4.9896 ZZ= 9.9792
|
2019-04-01 12:09:35 +02:00
|
|
|
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):
|
2019-04-09 14:51:49 +02:00
|
|
|
XXXX= -121.0363 YYYY= -121.0363 ZZZZ= -253.7388 XXXY= 0.0000
|
2019-04-01 12:09:35 +02:00
|
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
2019-04-09 14:51:49 +02:00
|
|
|
ZZZY= 0.0000 XXYY= -40.3454 XXZZ= -69.0925 YYZZ= -69.0925
|
2019-04-01 12:09:35 +02:00
|
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
2019-04-09 14:51:49 +02:00
|
|
|
N-N= 2.123758730448D+01 E-N=-8.222307748656D+02 KE= 3.237295096466D+02
|
|
|
|
|
Symmetry AG KE= 1.385653320700D+02
|
|
|
|
|
Symmetry B1G KE= 8.461485243276D-36
|
|
|
|
|
Symmetry B2G KE= 1.178411716712D+01
|
|
|
|
|
Symmetry B3G KE= 1.178411716712D+01
|
|
|
|
|
Symmetry AU KE= 4.438791352672D-35
|
|
|
|
|
Symmetry B1U KE= 1.380483779412D+02
|
|
|
|
|
Symmetry B2U KE= 1.177378265056D+01
|
|
|
|
|
Symmetry B3U KE= 1.177378265056D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Orbital energies and kinetic energies (alpha):
|
|
|
|
|
1 2
|
2019-04-09 14:51:49 +02:00
|
|
|
1 (SGU)--O -40.465834 56.275150
|
|
|
|
|
2 (SGG)--O -40.465834 56.275151
|
|
|
|
|
3 (SGG)--O -2.784858 6.842466
|
|
|
|
|
4 (SGU)--O -2.784709 6.845052
|
|
|
|
|
5 (SGG)--O -1.506996 5.871178
|
|
|
|
|
6 (PIU)--O -1.505498 5.886891
|
|
|
|
|
7 (PIU)--O -1.505498 5.886891
|
|
|
|
|
8 (PIG)--O -1.505161 5.892059
|
|
|
|
|
9 (PIG)--O -1.505161 5.892059
|
|
|
|
|
10 (SGU)--O -1.504765 5.903987
|
|
|
|
|
11 (SGG)--O -0.167378 0.293870
|
|
|
|
|
12 (SGU)--V 0.002871 0.110472
|
|
|
|
|
13 (PIU)--V 0.021831 0.055130
|
|
|
|
|
14 (PIU)--V 0.021831 0.055130
|
|
|
|
|
15 (SGG)--V 0.031591 0.064190
|
|
|
|
|
16 (PIG)--V 0.040916 0.049533
|
|
|
|
|
17 (PIG)--V 0.040916 0.049533
|
|
|
|
|
18 (SGU)--V 0.049918 0.142754
|
|
|
|
|
19 (PIU)--V 0.085960 0.168087
|
|
|
|
|
20 (PIU)--V 0.085960 0.168087
|
|
|
|
|
21 (SGG)--V 0.089121 0.217110
|
|
|
|
|
22 (SGU)--V 0.116042 0.141312
|
|
|
|
|
23 (SGG)--V 0.120245 0.253396
|
|
|
|
|
24 (PIG)--V 0.122312 0.189574
|
|
|
|
|
25 (PIG)--V 0.122312 0.189574
|
|
|
|
|
26 (DLTG)--V 0.167682 0.185082
|
|
|
|
|
27 (DLTG)--V 0.167682 0.185082
|
|
|
|
|
28 (SGU)--V 0.187495 0.412599
|
|
|
|
|
29 (PIU)--V 0.196577 0.230664
|
|
|
|
|
30 (PIU)--V 0.196577 0.230664
|
|
|
|
|
31 (DLTU)--V 0.216484 0.234318
|
|
|
|
|
32 (DLTU)--V 0.216484 0.234318
|
|
|
|
|
33 (SGG)--V 0.262091 0.402221
|
|
|
|
|
34 (PIG)--V 0.277238 0.300066
|
|
|
|
|
35 (PIG)--V 0.277238 0.300066
|
|
|
|
|
36 (SGU)--V 0.287339 0.455051
|
|
|
|
|
37 (SGG)--V 0.305588 0.574102
|
|
|
|
|
38 (PIU)--V 0.318882 0.639265
|
|
|
|
|
39 (PIU)--V 0.318882 0.639265
|
|
|
|
|
40 (PIG)--V 0.351198 0.714451
|
|
|
|
|
41 (PIG)--V 0.351198 0.714451
|
|
|
|
|
42 (SGU)--V 0.477822 0.899401
|
|
|
|
|
43 (PIU)--V 0.501474 0.620393
|
|
|
|
|
44 (PIU)--V 0.501474 0.620393
|
|
|
|
|
45 (DLTG)--V 0.516227 0.610666
|
|
|
|
|
46 (DLTG)--V 0.516227 0.610666
|
|
|
|
|
47 (PHIU)--V 0.552392 0.598953
|
|
|
|
|
48 (PHIU)--V 0.552392 0.598953
|
|
|
|
|
49 (SGG)--V 0.554688 0.700135
|
|
|
|
|
50 (DLTG)--V 0.556847 0.626826
|
|
|
|
|
51 (DLTG)--V 0.556847 0.626826
|
|
|
|
|
52 (DLTU)--V 0.560192 0.678832
|
|
|
|
|
53 (DLTU)--V 0.560192 0.678832
|
|
|
|
|
54 (PHIG)--V 0.614838 0.665292
|
|
|
|
|
55 (PHIG)--V 0.614838 0.665292
|
|
|
|
|
56 (PIG)--V 0.622532 0.743428
|
|
|
|
|
57 (PIG)--V 0.622532 0.743428
|
|
|
|
|
58 (SGG)--V 0.646401 0.957665
|
|
|
|
|
59 (SGU)--V 0.674126 0.758870
|
|
|
|
|
60 (PIU)--V 0.688363 0.759681
|
|
|
|
|
61 (PIU)--V 0.688363 0.759681
|
|
|
|
|
62 (DLTU)--V 0.727319 0.786807
|
|
|
|
|
63 (DLTU)--V 0.727319 0.786807
|
|
|
|
|
64 (PIG)--V 0.888970 1.077290
|
|
|
|
|
65 (PIG)--V 0.888970 1.077290
|
|
|
|
|
66 (SGU)--V 0.986076 1.910729
|
|
|
|
|
67 (SGG)--V 1.159054 2.908279
|
|
|
|
|
68 (SGU)--V 1.224593 2.952047
|
|
|
|
|
69 (PIU)--V 1.728823 4.324128
|
|
|
|
|
70 (PIU)--V 1.728823 4.324128
|
|
|
|
|
71 (PIG)--V 1.792960 4.324962
|
|
|
|
|
72 (PIG)--V 1.792960 4.324962
|
|
|
|
|
73 (SGG)--V 1.869153 4.441881
|
|
|
|
|
74 (SGU)--V 2.216796 4.475188
|
|
|
|
|
75 (DLTG)--V 3.504660 5.431876
|
|
|
|
|
76 (DLTG)--V 3.504660 5.431876
|
|
|
|
|
77 (PIU)--V 3.505201 5.432951
|
|
|
|
|
78 (PIU)--V 3.505201 5.432951
|
|
|
|
|
79 (DLTU)--V 3.514948 5.441461
|
|
|
|
|
80 (DLTU)--V 3.514948 5.441461
|
|
|
|
|
81 (SGG)--V 3.535243 5.469084
|
|
|
|
|
82 (PIG)--V 3.556565 5.479971
|
|
|
|
|
83 (PIG)--V 3.556565 5.479971
|
|
|
|
|
84 (SGU)--V 3.669881 5.620295
|
|
|
|
|
85 (SGG)--V 5.002411 11.154651
|
|
|
|
|
86 (SGU)--V 5.085694 11.294650
|
|
|
|
|
87 (PIU)--V 8.393915 20.298046
|
|
|
|
|
88 (PIU)--V 8.393915 20.298046
|
|
|
|
|
89 (PIG)--V 8.439121 20.335988
|
|
|
|
|
90 (PIG)--V 8.439121 20.335988
|
|
|
|
|
91 (SGG)--V 8.499369 20.371878
|
|
|
|
|
92 (SGU)--V 8.751944 20.557334
|
|
|
|
|
93 (DLTG)--V 12.498358 15.594870
|
|
|
|
|
94 (DLTG)--V 12.498358 15.594870
|
|
|
|
|
95 (PHIU)--V 12.498411 15.594909
|
|
|
|
|
96 (PHIU)--V 12.498411 15.594909
|
|
|
|
|
97 (PHIG)--V 12.498831 15.595318
|
|
|
|
|
98 (PHIG)--V 12.498831 15.595318
|
|
|
|
|
99 (SGU)--V 12.499190 15.595786
|
|
|
|
|
100 (PIU)--V 12.499762 15.596278
|
|
|
|
|
101 (PIU)--V 12.499762 15.596278
|
|
|
|
|
102 (DLTU)--V 12.499800 15.596274
|
|
|
|
|
103 (DLTU)--V 12.499800 15.596274
|
|
|
|
|
104 (PIG)--V 12.501058 15.597592
|
|
|
|
|
105 (PIG)--V 12.501058 15.597592
|
|
|
|
|
106 (SGG)--V 12.501477 15.598527
|
|
|
|
|
107 (DLTG)--V 14.705475 21.780936
|
|
|
|
|
108 (DLTG)--V 14.705475 21.780936
|
|
|
|
|
109 (PIU)--V 14.705774 21.781222
|
|
|
|
|
110 (PIU)--V 14.705774 21.781222
|
|
|
|
|
111 (DLTU)--V 14.711325 21.785753
|
|
|
|
|
112 (DLTU)--V 14.711325 21.785753
|
|
|
|
|
113 (SGG)--V 14.723037 21.796365
|
|
|
|
|
114 (PIG)--V 14.734465 21.804991
|
|
|
|
|
115 (PIG)--V 14.734465 21.804991
|
|
|
|
|
116 (SGU)--V 14.791653 21.856613
|
|
|
|
|
117 (SGG)--V 25.676159 74.513544
|
|
|
|
|
118 (SGU)--V 25.971996 75.122731
|
|
|
|
|
Total kinetic energy from orbitals= 3.237295096466D+02
|
2019-04-01 12:09:35 +02:00
|
|
|
Isotropic Fermi Contact Couplings
|
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
|
|
|
1 Na(23) 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
2 Na(23) 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 Na(23) 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 Na(23) 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.
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 601 at Tue Apr 9 13:25:37 2019, MaxMem= 33554432 cpu: 0.2
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
2019-04-09 14:51:49 +02:00
|
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Na2\LOOS\09-Apr-2019\0\\#p
|
|
|
|
|
ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Na\Na,
|
|
|
|
|
1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.714737\MP2=-
|
|
|
|
|
324.2668083\MP3=-324.2773406\PUHF=-323.714737\PMP2-0=-324.2668083\MP4S
|
|
|
|
|
DQ=-324.2802465\CCSD=-324.2809058\CCSD(T)=-324.2886759\RMSD=2.970e-09\
|
|
|
|
|
PG=D*H [C*(Na1.Na1)]\\@
|
|
|
|
|
|
2019-04-01 12:09:35 +02:00
|
|
|
|
2019-04-09 14:51:49 +02:00
|
|
|
A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG
|
|
|
|
|
WHICH IS BUT SAYING IN OTHER WORDS,
|
|
|
|
|
THAT HE IS WISER TODAY THAN HE WAS YESTERDAY.
|
2019-04-01 12:09:35 +02:00
|
|
|
|
2019-04-09 14:51:49 +02:00
|
|
|
-- JONATHAN SWIFT
|
|
|
|
|
Job cpu time: 0 days 0 hours 14 minutes 42.9 seconds.
|
|
|
|
|
File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
|
|
|
Normal termination of Gaussian 09 at Tue Apr 9 13:25:38 2019.
|
