2019-04-01 12:09:35 +02:00
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Entering Gaussian System, Link 0=g09
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Input=LiF.inp
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Output=LiF.out
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2019-04-09 14:51:49 +02:00
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AtFile(1): Li.gbs
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AtFile(1): F.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-35842.inp" -scrdir="/mnt/beegfs/tmpdir/44040/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35843.
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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,Window=(2,0)) 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=91,37=2/1,4;
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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 11:35:53 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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Li
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F 1 LiF
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Variables:
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LiF 1.5636
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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= 7 19
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AtmWgt= 7.0160045 18.9984033
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= -4.0100000 0.0000000
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NMagM= 3.2564240 2.6288670
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AtZNuc= 3.0000000 9.0000000
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2019-04-09 14:51:49 +02:00
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Leave Link 101 at Tue Apr 9 11:35:53 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/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 3 0 0.000000 0.000000 0.000000
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2 9 0 0.000000 0.000000 1.563596
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---------------------------------------------------------------------
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Stoichiometry FLi
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Framework group C*V[C*(LiF)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 3 0 0.000000 0.000000 -1.172697
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2 9 0 0.000000 0.000000 0.390899
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
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2019-04-09 14:51:49 +02:00
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Leave Link 202 at Tue Apr 9 11:35:53 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
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S 9 1.00
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Exponent= 5.9880000000D+03 Coefficients= 1.3300000000D-04
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Exponent= 8.9890000000D+02 Coefficients= 1.0250000000D-03
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Exponent= 2.0590000000D+02 Coefficients= 5.2720000000D-03
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Exponent= 5.9240000000D+01 Coefficients= 2.0929000000D-02
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Exponent= 1.9870000000D+01 Coefficients= 6.6340000000D-02
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Exponent= 7.4060000000D+00 Coefficients= 1.6577500000D-01
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Exponent= 2.9300000000D+00 Coefficients= 3.1503800000D-01
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Exponent= 1.1890000000D+00 Coefficients= 3.9352300000D-01
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Exponent= 4.7980000000D-01 Coefficients= 1.9087000000D-01
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S 9 1.00
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Exponent= 5.9880000000D+03 Coefficients= -2.1000000000D-05
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Exponent= 8.9890000000D+02 Coefficients= -1.6100000000D-04
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Exponent= 2.0590000000D+02 Coefficients= -8.2000000000D-04
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Exponent= 5.9240000000D+01 Coefficients= -3.3260000000D-03
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Exponent= 1.9870000000D+01 Coefficients= -1.0519000000D-02
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Exponent= 7.4060000000D+00 Coefficients= -2.8097000000D-02
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Exponent= 2.9300000000D+00 Coefficients= -5.5936000000D-02
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Exponent= 1.1890000000D+00 Coefficients= -9.9237000000D-02
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Exponent= 4.7980000000D-01 Coefficients= -1.1218900000D-01
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S 1 1.00
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Exponent= 7.5090000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 2.8320000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 1.9740000000D+00 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 6.8300000000D-01 Coefficients= 1.0000000000D+00
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P 3 1.00
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Exponent= 3.2660000000D+00 Coefficients= 8.6300000000D-03
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Exponent= 6.5110000000D-01 Coefficients= 4.7538000000D-02
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Exponent= 1.6960000000D-01 Coefficients= 2.0977200000D-01
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P 1 1.00
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Exponent= 5.5780000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 2.0500000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 7.3200000000D+00 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 1.8750000000D+00 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.8740000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 8.0100000000D-02 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 4.9120000000D+00 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 1.8290000000D-01 Coefficients= 1.0000000000D+00
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****
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Centers: 2
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S 8 1.00
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Exponent= 1.9500000000D+04 Coefficients= 5.0700000000D-04
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Exponent= 2.9230000000D+03 Coefficients= 3.9230000000D-03
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Exponent= 6.6450000000D+02 Coefficients= 2.0200000000D-02
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Exponent= 1.8750000000D+02 Coefficients= 7.9010000000D-02
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Exponent= 6.0620000000D+01 Coefficients= 2.3043900000D-01
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Exponent= 2.1420000000D+01 Coefficients= 4.3287200000D-01
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Exponent= 7.9500000000D+00 Coefficients= 3.4996400000D-01
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Exponent= 8.8150000000D-01 Coefficients= -7.8920000000D-03
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S 8 1.00
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Exponent= 1.9500000000D+04 Coefficients= -1.1700000000D-04
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Exponent= 2.9230000000D+03 Coefficients= -9.1200000000D-04
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Exponent= 6.6450000000D+02 Coefficients= -4.7170000000D-03
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Exponent= 1.8750000000D+02 Coefficients= -1.9086000000D-02
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Exponent= 6.0620000000D+01 Coefficients= -5.9655000000D-02
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Exponent= 2.1420000000D+01 Coefficients= -1.4001000000D-01
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Exponent= 7.9500000000D+00 Coefficients= -1.7678200000D-01
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Exponent= 8.8150000000D-01 Coefficients= 6.0504300000D-01
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S 1 1.00
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Exponent= 2.2570000000D+00 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 3.0410000000D-01 Coefficients= 1.0000000000D+00
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P 3 1.00
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Exponent= 4.3880000000D+01 Coefficients= 1.6665000000D-02
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Exponent= 9.9260000000D+00 Coefficients= 1.0447200000D-01
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Exponent= 2.9300000000D+00 Coefficients= 3.1726000000D-01
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P 1 1.00
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Exponent= 9.1320000000D-01 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 2.6720000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 3.1070000000D+00 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 8.5500000000D-01 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 1.9170000000D+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: 6 primitive shells out of 59 were deleted.
|
2019-04-01 12:09:35 +02:00
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AO basis set (Overlap normalization):
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Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803
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0.5988000000D+04 0.1746665620D-03
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0.8989000000D+03 0.1348687098D-02
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0.2059000000D+03 0.6961571010D-02
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0.5924000000D+02 0.2742024687D-01
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0.1987000000D+02 0.8698793269D-01
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0.7406000000D+01 0.2118377189D+00
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0.2930000000D+01 0.3948138846D+00
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0.1189000000D+01 0.4034615581D+00
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Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803
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0.2059000000D+03 0.6657355503D-04
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0.5924000000D+02 -0.3177819442D-03
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0.1987000000D+02 -0.8127802512D-03
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0.7406000000D+01 -0.1693763873D-01
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0.2930000000D+01 -0.5309571794D-01
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0.1189000000D+01 -0.3079847608D+00
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|
|
|
|
0.4798000000D+00 -0.6765232842D+00
|
|
|
|
|
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803
|
|
|
|
|
0.7509000000D-01 0.1000000000D+01
|
|
|
|
|
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803
|
|
|
|
|
0.2832000000D-01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.216075670803
|
|
|
|
|
0.1974000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 -2.216075670803
|
|
|
|
|
0.6830000000D+00 0.1000000000D+01
|
|
|
|
|
Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 -2.216075670803
|
2019-04-01 12:09:35 +02:00
|
|
|
0.3266000000D+01 0.3554468856D-01
|
|
|
|
|
0.6511000000D+00 0.1957964548D+00
|
|
|
|
|
0.1696000000D+00 0.8639954123D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 -2.216075670803
|
2019-04-01 12:09:35 +02:00
|
|
|
0.5578000000D-01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 -2.216075670803
|
2019-04-01 12:09:35 +02:00
|
|
|
0.2050000000D-01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 -2.216075670803
|
|
|
|
|
0.7320000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 -2.216075670803
|
|
|
|
|
0.1875000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 -2.216075670803
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1874000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 -2.216075670803
|
2019-04-01 12:09:35 +02:00
|
|
|
0.8010000000D-01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.216075670803
|
|
|
|
|
0.4912000000D+01 0.1000000000D+01
|
|
|
|
|
Atom Li1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 -2.216075670803
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1829000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom F2 Shell 16 S 7 bf 44 - 44 0.000000000000 0.000000000000 0.738691890268
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1950000000D+05 0.5190024441D-03
|
|
|
|
|
0.2923000000D+04 0.4015781354D-02
|
|
|
|
|
0.6645000000D+03 0.2067746110D-01
|
|
|
|
|
0.1875000000D+03 0.8086901703D-01
|
|
|
|
|
0.6062000000D+02 0.2358075463D+00
|
|
|
|
|
0.2142000000D+02 0.4425823060D+00
|
|
|
|
|
0.7950000000D+01 0.3569628672D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom F2 Shell 17 S 6 bf 45 - 45 0.000000000000 0.000000000000 0.738691890268
|
2019-04-01 12:09:35 +02:00
|
|
|
0.6645000000D+03 -0.3735980873D-04
|
|
|
|
|
0.1875000000D+03 -0.1277472297D-02
|
|
|
|
|
0.6062000000D+02 -0.1082201399D-01
|
|
|
|
|
0.2142000000D+02 -0.7004820894D-01
|
|
|
|
|
0.7950000000D+01 -0.1697466078D+00
|
|
|
|
|
0.8815000000D+00 0.1073026608D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom F2 Shell 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 0.738691890268
|
2019-04-01 12:09:35 +02:00
|
|
|
0.2257000000D+01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom F2 Shell 19 S 1 bf 47 - 47 0.000000000000 0.000000000000 0.738691890268
|
2019-04-01 12:09:35 +02:00
|
|
|
0.3041000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom F2 Shell 20 P 3 bf 48 - 50 0.000000000000 0.000000000000 0.738691890268
|
2019-04-01 12:09:35 +02:00
|
|
|
0.4388000000D+02 0.4190462069D-01
|
|
|
|
|
0.9926000000D+01 0.2626978417D+00
|
|
|
|
|
0.2930000000D+01 0.7977593735D+00
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom F2 Shell 21 P 1 bf 51 - 53 0.000000000000 0.000000000000 0.738691890268
|
2019-04-01 12:09:35 +02:00
|
|
|
0.9132000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom F2 Shell 22 P 1 bf 54 - 56 0.000000000000 0.000000000000 0.738691890268
|
2019-04-01 12:09:35 +02:00
|
|
|
0.2672000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom F2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 0.738691890268
|
2019-04-01 12:09:35 +02:00
|
|
|
0.3107000000D+01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom F2 Shell 24 D 1 bf 62 - 66 0.000000000000 0.000000000000 0.738691890268
|
2019-04-01 12:09:35 +02:00
|
|
|
0.8550000000D+00 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Atom F2 Shell 25 F 1 bf 67 - 73 0.000000000000 0.000000000000 0.738691890268
|
2019-04-01 12:09:35 +02:00
|
|
|
0.1917000000D+01 0.1000000000D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
There are 39 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
|
|
|
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
|
|
|
There are 19 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
|
|
|
There are 19 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
|
|
|
There are 32 symmetry adapted basis functions of A1 symmetry.
|
|
|
|
|
There are 7 symmetry adapted basis functions of A2 symmetry.
|
|
|
|
|
There are 17 symmetry adapted basis functions of B1 symmetry.
|
|
|
|
|
There are 17 symmetry adapted basis functions of B2 symmetry.
|
|
|
|
|
73 basis functions, 120 primitive gaussians, 84 cartesian basis functions
|
2019-04-01 12:09:35 +02:00
|
|
|
6 alpha electrons 6 beta electrons
|
|
|
|
|
nuclear repulsion energy 9.1377746107 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= 2 SFac= 1.00D+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 11:35:54 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.
|
2019-04-09 14:51:49 +02:00
|
|
|
NBasis= 73 RedAO= T EigKep= 1.83D-03 NBF= 32 7 17 17
|
|
|
|
|
NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 17 17
|
|
|
|
|
Leave Link 302 at Tue Apr 9 11:35:54 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 11:35:54 2019, MaxMem= 33554432 cpu: 0.0
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
|
|
|
ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 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= -107.019470309116
|
2019-04-01 12:09:35 +02:00
|
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
|
|
|
Initial guess orbital symmetries:
|
|
|
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI)
|
|
|
|
|
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
|
|
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
|
2019-04-09 14:51:49 +02:00
|
|
|
(SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG)
|
|
|
|
|
(PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
|
|
|
|
|
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
|
|
|
|
(PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (DLTA)
|
|
|
|
|
(DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
|
|
|
|
|
(PI) (SG) (SG) (PI) (PI) (SG)
|
2019-04-01 12:09:35 +02:00
|
|
|
The electronic state of the initial guess is 1-SG.
|
2019-04-09 14:51:49 +02:00
|
|
|
Leave Link 401 at Tue Apr 9 11:35:54 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=5669139.
|
|
|
|
|
IVT= 40915 IEndB= 40915 NGot= 33554432 MDV= 31617509
|
|
|
|
|
LenX= 31617509 LenY= 31610012
|
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.
|
|
|
|
|
Requested convergence on energy=1.00D-06.
|
|
|
|
|
No special actions if energy rises.
|
|
|
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
|
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
|
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
2019-04-09 14:51:49 +02:00
|
|
|
NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
2019-04-01 12:09:35 +02:00
|
|
|
Petite list used in FoFCou.
|
|
|
|
|
|
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -106.894533959281
|
|
|
|
|
DIIS: error= 5.60D-02 at cycle 1 NSaved= 1.
|
|
|
|
|
NSaved= 1 IEnMin= 1 EnMin= -106.894533959281 IErMin= 1 ErrMin= 5.60D-02
|
|
|
|
|
ErrMax= 5.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-01 BMatP= 2.16D-01
|
|
|
|
|
IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01
|
2019-04-01 12:09:35 +02:00
|
|
|
Coeff-Com: 0.100D+01
|
|
|
|
|
Coeff-En: 0.100D+01
|
|
|
|
|
Coeff: 0.100D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Gap= 0.321 Goal= None Shift= 0.000
|
|
|
|
|
GapD= 0.321 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=3.38D-03 MaxDP=5.34D-02 OVMax= 1.31D-01
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -106.939984854070 Delta-E= -0.045450894790 Rises=F Damp=T
|
|
|
|
|
DIIS: error= 2.63D-02 at cycle 2 NSaved= 2.
|
|
|
|
|
NSaved= 2 IEnMin= 2 EnMin= -106.939984854070 IErMin= 2 ErrMin= 2.63D-02
|
|
|
|
|
ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-02 BMatP= 2.16D-01
|
|
|
|
|
IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01
|
|
|
|
|
Coeff-Com: -0.274D+00 0.127D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Coeff-En: 0.000D+00 0.100D+01
|
2019-04-09 14:51:49 +02:00
|
|
|
Coeff: -0.202D+00 0.120D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.478 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=1.04D-03 MaxDP=3.25D-02 DE=-4.55D-02 OVMax= 5.88D-02
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -106.980721120055 Delta-E= -0.040736265985 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 3.07D-03 at cycle 3 NSaved= 3.
|
|
|
|
|
NSaved= 3 IEnMin= 3 EnMin= -106.980721120055 IErMin= 3 ErrMin= 3.07D-03
|
|
|
|
|
ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-04 BMatP= 2.87D-02
|
|
|
|
|
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02
|
|
|
|
|
Coeff-Com: -0.567D-01 0.601D-01 0.997D+00
|
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: -0.550D-01 0.582D-01 0.997D+00
|
2019-04-01 12:09:35 +02:00
|
|
|
Gap= 0.470 Goal= None Shift= 0.000
|
2019-04-09 14:51:49 +02:00
|
|
|
RMSDP=1.96D-04 MaxDP=6.20D-03 DE=-4.07D-02 OVMax= 4.29D-03
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -106.980958572501 Delta-E= -0.000237452445 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 1.85D-04 at cycle 4 NSaved= 4.
|
|
|
|
|
NSaved= 4 IEnMin= 4 EnMin= -106.980958572501 IErMin= 4 ErrMin= 1.85D-04
|
|
|
|
|
ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 4.28D-04
|
|
|
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03
|
|
|
|
|
Coeff-Com: 0.126D-01-0.185D-01-0.167D+00 0.117D+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: 0.126D-01-0.184D-01-0.167D+00 0.117D+01
|
|
|
|
|
Gap= 0.471 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=3.00D-05 MaxDP=8.48D-04 DE=-2.37D-04 OVMax= 9.51D-04
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -106.980961555174 Delta-E= -0.000002982673 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 5.44D-05 at cycle 5 NSaved= 5.
|
|
|
|
|
NSaved= 5 IEnMin= 5 EnMin= -106.980961555174 IErMin= 5 ErrMin= 5.44D-05
|
|
|
|
|
ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-08 BMatP= 2.37D-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: 0.775D-03-0.840D-03-0.882D-02-0.874D-01 0.110D+01
|
|
|
|
|
Coeff: 0.775D-03-0.840D-03-0.882D-02-0.874D-01 0.110D+01
|
|
|
|
|
Gap= 0.471 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=5.39D-06 MaxDP=9.45D-05 DE=-2.98D-06 OVMax= 2.94D-04
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -106.980961736956 Delta-E= -0.000000181782 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 1.60D-05 at cycle 6 NSaved= 6.
|
|
|
|
|
NSaved= 6 IEnMin= 6 EnMin= -106.980961736956 IErMin= 6 ErrMin= 1.60D-05
|
|
|
|
|
ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-09 BMatP= 9.76D-08
|
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: -0.634D-03 0.872D-03 0.880D-02-0.352D-01-0.284D+00 0.131D+01
|
|
|
|
|
Coeff: -0.634D-03 0.872D-03 0.880D-02-0.352D-01-0.284D+00 0.131D+01
|
|
|
|
|
Gap= 0.471 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=2.37D-06 MaxDP=3.85D-05 DE=-1.82D-07 OVMax= 1.20D-04
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -106.980961754183 Delta-E= -0.000000017228 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 1.18D-06 at cycle 7 NSaved= 7.
|
|
|
|
|
NSaved= 7 IEnMin= 7 EnMin= -106.980961754183 IErMin= 7 ErrMin= 1.18D-06
|
|
|
|
|
ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 5.57D-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: 0.122D-03-0.163D-03-0.202D-02 0.115D-01 0.290D-01-0.276D+00
|
|
|
|
|
Coeff-Com: 0.124D+01
|
|
|
|
|
Coeff: 0.122D-03-0.163D-03-0.202D-02 0.115D-01 0.290D-01-0.276D+00
|
|
|
|
|
Coeff: 0.124D+01
|
|
|
|
|
Gap= 0.471 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=2.59D-07 MaxDP=3.70D-06 DE=-1.72D-08 OVMax= 1.35D-05
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -106.980961754412 Delta-E= -0.000000000228 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 8.73D-08 at cycle 8 NSaved= 8.
|
|
|
|
|
NSaved= 8 IEnMin= 8 EnMin= -106.980961754412 IErMin= 8 ErrMin= 8.73D-08
|
|
|
|
|
ErrMax= 8.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-13 BMatP= 9.15D-11
|
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: -0.790D-05 0.103D-04 0.164D-03-0.104D-02-0.154D-02 0.235D-01
|
|
|
|
|
Coeff-Com: -0.172D+00 0.115D+01
|
|
|
|
|
Coeff: -0.790D-05 0.103D-04 0.164D-03-0.104D-02-0.154D-02 0.235D-01
|
|
|
|
|
Coeff: -0.172D+00 0.115D+01
|
|
|
|
|
Gap= 0.471 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=2.08D-08 MaxDP=3.69D-07 DE=-2.28D-10 OVMax= 8.74D-07
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
2019-04-09 14:51:49 +02:00
|
|
|
E= -106.980961754413 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 1.45D-08 at cycle 9 NSaved= 9.
|
|
|
|
|
NSaved= 9 IEnMin= 9 EnMin= -106.980961754413 IErMin= 9 ErrMin= 1.45D-08
|
|
|
|
|
ErrMax= 1.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-15 BMatP= 4.69D-13
|
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: 0.817D-06-0.101D-05-0.235D-04 0.167D-03-0.377D-04-0.283D-02
|
|
|
|
|
Coeff-Com: 0.312D-01-0.279D+00 0.125D+01
|
|
|
|
|
Coeff: 0.817D-06-0.101D-05-0.235D-04 0.167D-03-0.377D-04-0.283D-02
|
|
|
|
|
Coeff: 0.312D-01-0.279D+00 0.125D+01
|
|
|
|
|
Gap= 0.471 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=1.73D-09 MaxDP=3.17D-08 DE=-1.11D-12 OVMax= 7.13D-08
|
2019-04-01 12:09:35 +02:00
|
|
|
|
2019-04-09 14:51:49 +02:00
|
|
|
SCF Done: E(ROHF) = -106.980961754 A.U. after 9 cycles
|
|
|
|
|
NFock= 9 Conv=0.17D-08 -V/T= 2.0003
|
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= 1.069466249427D+02 PE=-2.764431616364D+02 EE= 5.337780032867D+01
|
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 11:35:55 2019, MaxMem= 33554432 cpu: 0.8
|
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= 4 NOp2=4 NOpUse= 4 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
|
2019-04-09 14:51:49 +02:00
|
|
|
Range of M.O.s used for correlation: 2 73
|
|
|
|
|
NBasis= 73 NAE= 6 NBE= 6 NFC= 1 NFV= 0
|
|
|
|
|
NROrb= 72 NOA= 5 NOB= 5 NVA= 67 NVB= 67
|
|
|
|
|
|
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.13720729D+02
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.13720729D+02
|
|
|
|
|
|
|
|
|
|
Singles contribution to E2= -0.3375800607D-15
|
|
|
|
|
Leave Link 801 at Tue Apr 9 11:35:56 2019, MaxMem= 33554432 cpu: 0.5
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
2019-04-09 14:51:49 +02:00
|
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
2019-04-01 12:09:35 +02:00
|
|
|
Semi-Direct transformation.
|
2019-04-09 14:51:49 +02:00
|
|
|
ModeAB= 2 MOrb= 5 LenV= 33223125
|
|
|
|
|
LASXX= 227730 LTotXX= 227730 LenRXX= 227730
|
|
|
|
|
LTotAB= 241356 MaxLAS= 1285200 LenRXY= 1285200
|
|
|
|
|
NonZer= 1353240 LenScr= 2621440 LnRSAI= 0
|
|
|
|
|
LnScr1= 0 LExtra= 0 Total= 4134370
|
2019-04-01 12:09:35 +02:00
|
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
2019-04-09 14:51:49 +02:00
|
|
|
DoSDTr: NPSUse= 1
|
2019-04-02 11:16:28 +02:00
|
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
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= 2 MOrb= 5 LenV= 33223125
|
|
|
|
|
LASXX= 227730 LTotXX= 227730 LenRXX= 1285200
|
|
|
|
|
LTotAB= 208272 MaxLAS= 1285200 LenRXY= 208272
|
|
|
|
|
NonZer= 1353240 LenScr= 2621440 LnRSAI= 0
|
|
|
|
|
LnScr1= 0 LExtra= 0 Total= 4114912
|
2019-04-01 12:09:35 +02:00
|
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
2019-04-09 14:51:49 +02:00
|
|
|
DoSDTr: NPSUse= 1
|
2019-04-02 11:16:28 +02:00
|
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
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 = 0.7877194713D-02 E2= -0.3739132553D-01
|
|
|
|
|
alpha-beta T2 = 0.4292706918D-01 E2= -0.2420857711D+00
|
|
|
|
|
beta-beta T2 = 0.7877194713D-02 E2= -0.3739132553D-01
|
|
|
|
|
ANorm= 0.1028922475D+01
|
|
|
|
|
E2 = -0.3168684221D+00 EUMP2 = -0.10729783017652D+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)= -0.10698096175D+03 E(PMP2)= -0.10729783018D+03
|
|
|
|
|
Leave Link 804 at Tue Apr 9 11:35:59 2019, MaxMem= 33554432 cpu: 1.8
|
2019-04-01 12:09:35 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
2019-04-09 14:51:49 +02:00
|
|
|
CIDS: MDV= 33554432.
|
2019-04-02 11:16:28 +02:00
|
|
|
Frozen-core window: NFC= 1 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=5598432.
|
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= 2701 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= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
MP4(R+Q)= -0.41846105D-03
|
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 2.4798742D-02 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3142432852
|
|
|
|
|
E3= 0.30655279D-02 EROMP3= -0.10729476465D+03
|
|
|
|
|
E4(SDQ)= -0.58745063D-02 ROMP4(SDQ)= -0.10730063915D+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)= -0.31422136 E(Corr)= -107.29518311
|
|
|
|
|
NORM(A)= 0.10282634D+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= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 1.9943736D-01 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3135508859
|
|
|
|
|
DE(Corr)= -0.31095125 E(CORR)= -107.29191300 Delta= 3.27D-03
|
|
|
|
|
NORM(A)= 0.10277062D+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= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 1.4898241D-01 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3155767462
|
|
|
|
|
DE(Corr)= -0.31250360 E(CORR)= -107.29346535 Delta=-1.55D-03
|
|
|
|
|
NORM(A)= 0.10282474D+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= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 1.2182688D-01 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3194530903
|
|
|
|
|
DE(Corr)= -0.31368191 E(CORR)= -107.29464366 Delta=-1.18D-03
|
|
|
|
|
NORM(A)= 0.10320811D+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= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 9.1070905D-02 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3180439894
|
|
|
|
|
DE(Corr)= -0.32109807 E(CORR)= -107.30205983 Delta=-7.42D-03
|
|
|
|
|
NORM(A)= 0.10301433D+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= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 1.1708330D-02 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3181487041
|
|
|
|
|
DE(Corr)= -0.31775802 E(CORR)= -107.29871977 Delta= 3.34D-03
|
|
|
|
|
NORM(A)= 0.10304249D+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= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 1.7633059D-03 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3181370742
|
|
|
|
|
DE(Corr)= -0.31813858 E(CORR)= -107.29910034 Delta=-3.81D-04
|
|
|
|
|
NORM(A)= 0.10304489D+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= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 6.7277655D-04 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3181407435
|
|
|
|
|
DE(Corr)= -0.31814371 E(CORR)= -107.29910546 Delta=-5.12D-06
|
|
|
|
|
NORM(A)= 0.10304550D+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= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 3.0309423D-04 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3181404423
|
|
|
|
|
DE(Corr)= -0.31813937 E(CORR)= -107.29910112 Delta= 4.34D-06
|
|
|
|
|
NORM(A)= 0.10304580D+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= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 1.7568835D-04 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3181396639
|
|
|
|
|
DE(Corr)= -0.31814099 E(CORR)= -107.29910274 Delta=-1.62D-06
|
|
|
|
|
NORM(A)= 0.10304571D+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= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 4.5023390D-05 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3181403496
|
|
|
|
|
DE(Corr)= -0.31814031 E(CORR)= -107.29910206 Delta= 6.80D-07
|
|
|
|
|
NORM(A)= 0.10304564D+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= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 2.7310939D-05 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3181400104
|
|
|
|
|
DE(Corr)= -0.31814003 E(CORR)= -107.29910178 Delta= 2.82D-07
|
|
|
|
|
NORM(A)= 0.10304564D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 13
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 1.4945851D-05 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3181400927
|
|
|
|
|
DE(Corr)= -0.31814017 E(CORR)= -107.29910193 Delta=-1.47D-07
|
|
|
|
|
NORM(A)= 0.10304563D+01
|
2019-04-01 12:09:35 +02:00
|
|
|
Iteration Nr. 14
|
|
|
|
|
**********************
|
2019-04-02 11:16:28 +02:00
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
|
|
|
NAB= 25 NAA= 10 NBB= 10.
|
2019-04-09 14:51:49 +02:00
|
|
|
Norm of the A-vectors is 6.0316463D-06 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.3181401289
|
|
|
|
|
DE(Corr)= -0.31814012 E(CORR)= -107.29910187 Delta= 5.76D-08
|
|
|
|
|
NORM(A)= 0.10304563D+01
|
|
|
|
|
CI/CC converged in 14 iterations to DelEn= 5.76D-08 Conv= 1.00D-07 ErrA1= 6.03D-06 Conv= 1.00D-05
|
|
|
|
|
Largest amplitude= 2.96D-02
|
|
|
|
|
Time for triples= 104.45 seconds.
|
|
|
|
|
T4(CCSD)= -0.86566594D-02
|
|
|
|
|
T5(CCSD)= 0.79400339D-03
|
|
|
|
|
CCSD(T)= -0.10730696453D+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 11:56:56 2019, MaxMem= 33554432 cpu: 111.1
|
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 (SG) (SG) (SG) (SG) (PI) (PI)
|
|
|
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
|
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
|
2019-04-09 14:51:49 +02:00
|
|
|
(DLTA) (DLTA) (SG) (PHI) (PHI) (DLTA) (DLTA) (SG)
|
|
|
|
|
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
|
|
|
|
|
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
|
|
|
|
(PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (DLTA)
|
|
|
|
|
(DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
|
|
|
|
|
(PI) (SG) (SG) (PI) (PI) (SG)
|
2019-04-01 12:09:35 +02:00
|
|
|
The electronic state is 1-SG.
|
2019-04-09 14:51:49 +02:00
|
|
|
Alpha occ. eigenvalues -- -26.11170 -2.43509 -1.37742 -0.49826 -0.47400
|
|
|
|
|
Alpha occ. eigenvalues -- -0.47400
|
|
|
|
|
Alpha virt. eigenvalues -- -0.00341 0.03855 0.03855 0.06437 0.13023
|
|
|
|
|
Alpha virt. eigenvalues -- 0.13805 0.13805 0.20095 0.22836 0.22836
|
|
|
|
|
Alpha virt. eigenvalues -- 0.27901 0.27901 0.33667 0.45814 0.45814
|
|
|
|
|
Alpha virt. eigenvalues -- 0.54360 0.71931 0.71931 0.72188 0.72188
|
|
|
|
|
Alpha virt. eigenvalues -- 0.75437 0.75451 0.75451 0.77180 0.77180
|
|
|
|
|
Alpha virt. eigenvalues -- 0.80304 0.92582 0.92582 1.22407 1.31919
|
|
|
|
|
Alpha virt. eigenvalues -- 1.31919 1.39808 2.11485 2.51834 2.51834
|
|
|
|
|
Alpha virt. eigenvalues -- 2.73249 2.73249 2.99020 3.51678 3.51678
|
|
|
|
|
Alpha virt. eigenvalues -- 3.58699 4.16350 5.41343 5.41343 5.53190
|
|
|
|
|
Alpha virt. eigenvalues -- 7.54863 7.54863 7.55843 7.55843 7.55930
|
|
|
|
|
Alpha virt. eigenvalues -- 7.55930 7.57077 9.09250 9.09250 9.20158
|
|
|
|
|
Alpha virt. eigenvalues -- 9.25876 9.25876 11.97268 14.89759 14.89759
|
|
|
|
|
Alpha virt. eigenvalues -- 14.90325 14.90325 14.96287 15.99471 18.29092
|
|
|
|
|
Alpha virt. eigenvalues -- 18.29092 18.65276
|
2019-04-01 12:09:35 +02:00
|
|
|
Molecular Orbital Coefficients:
|
|
|
|
|
1 2 3 4 5
|
|
|
|
|
O O O O O
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- -26.11170 -2.43509 -1.37742 -0.49826 -0.47400
|
|
|
|
|
1 1 Li 1S 0.00016 0.75802 -0.05286 0.07779 0.00000
|
|
|
|
|
2 2S 0.00255 -0.28048 -0.00550 0.03954 0.00000
|
|
|
|
|
3 3S -0.00140 -0.00293 0.03278 -0.10032 0.00000
|
|
|
|
|
4 4S 0.00035 0.00114 -0.00232 0.04708 0.00000
|
|
|
|
|
5 5S 0.00020 -0.00148 -0.00754 0.02022 0.00000
|
|
|
|
|
6 6S 0.00198 0.00267 -0.02676 0.07883 0.00000
|
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.06199
|
|
|
|
|
9 7PZ -0.00130 -0.01652 0.03609 -0.11945 0.00000
|
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.05288
|
|
|
|
|
12 8PZ -0.00037 0.00362 0.00860 0.03851 0.00000
|
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.00274
|
|
|
|
|
15 9PZ 0.00014 -0.00116 -0.00003 0.00169 0.00000
|
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
|
|
|
18 10PZ -0.00001 0.00011 0.00012 -0.00005 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00063
|
|
|
|
|
21 11PZ 0.00015 -0.00433 0.00284 -0.00823 0.00000
|
|
|
|
|
22 12D 0 -0.00064 -0.00676 0.01492 -0.03596 0.00000
|
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.02229
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 -0.00016 0.00104 0.00424 0.03618 0.00000
|
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.03696
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 -0.00001 -0.00013 0.00045 -0.00097 0.00000
|
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00041
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 -0.00017 -0.00284 0.00721 -0.00825 0.00000
|
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.01441
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.97657 -0.00612 -0.22158 -0.01461 0.00000
|
|
|
|
|
45 2S -0.00844 0.01128 0.53628 0.03722 0.00000
|
|
|
|
|
46 3S 0.04359 0.00350 0.15942 0.01417 0.00000
|
|
|
|
|
47 4S 0.00521 0.02135 0.36436 0.06775 0.00000
|
|
|
|
|
48 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 0.00000 0.00000 0.36161
|
|
|
|
|
50 5PZ -0.00036 -0.00539 -0.01023 0.36428 0.00000
|
|
|
|
|
51 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 0.00000 0.00000 0.44601
|
|
|
|
|
53 6PZ 0.00023 -0.00778 -0.01943 0.45011 0.00000
|
|
|
|
|
54 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.00000 0.00000 0.35337
|
|
|
|
|
56 7PZ -0.00100 -0.00783 -0.00939 0.34921 0.00000
|
|
|
|
|
57 8D 0 -0.00003 0.00044 -0.00015 -0.00047 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00087
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00018 0.00151 0.00633 -0.01571 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01155
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 -0.00002 -0.00034 -0.00072 0.00164 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
6 7 8 9 10
|
|
|
|
|
O V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- -0.47400 -0.00341 0.03855 0.03855 0.06437
|
|
|
|
|
1 1 Li 1S 0.00000 -0.06053 0.00000 0.00000 -0.04042
|
|
|
|
|
2 2S 0.00000 -0.02743 0.00000 0.00000 -0.00384
|
|
|
|
|
3 3S 0.00000 -0.19181 0.00000 0.00000 0.01721
|
|
|
|
|
4 4S 0.00000 0.97424 0.00000 0.00000 0.41979
|
|
|
|
|
5 5S 0.00000 -0.01191 0.00000 0.00000 -0.00721
|
|
|
|
|
6 6S 0.00000 -0.07027 0.00000 0.00000 -0.03780
|
|
|
|
|
7 7PX 0.06199 0.00000 0.00000 0.07798 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.07798 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 -0.11346 0.00000 0.00000 0.02642
|
|
|
|
|
10 8PX 0.05288 0.00000 0.00000 -0.22008 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 -0.22008 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00000 -0.15800 0.00000 0.00000 -0.67004
|
|
|
|
|
13 9PX -0.00274 0.00000 0.00000 1.12445 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 1.12445 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00000 -0.39478 0.00000 0.00000 1.25614
|
|
|
|
|
16 10PX 0.00020 0.00000 0.00000 0.00033 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 -0.00037 0.00000 0.00000 0.00007
|
|
|
|
|
19 11PX 0.00063 0.00000 0.00000 -0.00363 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 -0.00363 0.00000 0.00000
|
|
|
|
|
21 11PZ 0.00000 0.00431 0.00000 0.00000 -0.00556
|
|
|
|
|
22 12D 0 0.00000 -0.03403 0.00000 0.00000 0.01464
|
|
|
|
|
23 12D+1 0.02229 0.00000 0.00000 0.01873 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 0.01873 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00000 0.06333 0.00000 0.00000 -0.18834
|
|
|
|
|
28 13D+1 0.03696 0.00000 0.00000 -0.15078 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 -0.15078 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.00000 0.00002 0.00000 0.00000 -0.00008
|
|
|
|
|
33 14D+1 0.00041 0.00000 0.00000 -0.00012 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 0.00000 -0.00545 0.00000 0.00000 -0.03095
|
|
|
|
|
38 15F+1 0.01441 0.00000 0.00000 -0.01113 0.00000
|
|
|
|
|
39 15F-1 0.00000 0.00000 -0.01113 0.00000 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 0.00455 0.00000 0.00000 0.01081
|
|
|
|
|
45 2S 0.00000 -0.01939 0.00000 0.00000 -0.05193
|
|
|
|
|
46 3S 0.00000 -0.00503 0.00000 0.00000 -0.01222
|
|
|
|
|
47 4S 0.00000 0.02288 0.00000 0.00000 0.05718
|
|
|
|
|
48 5PX 0.36161 0.00000 0.00000 -0.02845 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 -0.02845 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.00000 0.00974 0.00000 0.00000 -0.00245
|
|
|
|
|
51 6PX 0.44601 0.00000 0.00000 -0.03891 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 -0.03891 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.00000 0.01583 0.00000 0.00000 -0.00412
|
|
|
|
|
54 7PX 0.35337 0.00000 0.00000 -0.01429 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 -0.01429 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.00000 -0.02516 0.00000 0.00000 0.00934
|
|
|
|
|
57 8D 0 0.00000 -0.00068 0.00000 0.00000 0.00097
|
|
|
|
|
58 8D+1 -0.00087 0.00000 0.00000 -0.00019 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 -0.00019 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00072 0.00000 0.00000 -0.00542
|
|
|
|
|
63 9D+1 -0.01155 0.00000 0.00000 0.00048 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00013 0.00000 0.00000 0.00034
|
|
|
|
|
68 10F+1 0.00131 0.00000 0.00000 -0.00014 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
11 12 13 14 15
|
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.13023 0.13805 0.13805 0.20095 0.22836
|
|
|
|
|
1 1 Li 1S -0.03505 0.00000 0.00000 -0.04709 0.00000
|
|
|
|
|
2 2S 1.02403 0.00000 0.00000 0.58326 0.00000
|
|
|
|
|
3 3S 1.80732 0.00000 0.00000 1.65362 0.00000
|
|
|
|
|
4 4S -1.51172 0.00000 0.00000 -0.97151 0.00000
|
|
|
|
|
5 5S 0.12010 0.00000 0.00000 0.07122 0.00000
|
|
|
|
|
6 6S 0.64032 0.00000 0.00000 0.30394 0.00000
|
|
|
|
|
7 7PX 0.00000 0.02275 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.02275 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.04234 0.00000 0.00000 0.06928 0.00000
|
|
|
|
|
10 8PX 0.00000 1.38395 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 1.38395 0.00000 0.00000
|
|
|
|
|
12 8PZ -0.76104 0.00000 0.00000 0.88028 0.00000
|
|
|
|
|
13 9PX 0.00000 -0.98409 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 -0.98409 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.41361 0.00000 0.00000 -0.60323 0.00000
|
|
|
|
|
16 10PX 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
|
|
|
18 10PZ -0.00003 0.00000 0.00000 0.00001 0.00000
|
|
|
|
|
19 11PX 0.00000 0.01718 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.01718 0.00000 0.00000
|
|
|
|
|
21 11PZ -0.02005 0.00000 0.00000 -0.01273 0.00000
|
|
|
|
|
22 12D 0 0.09725 0.00000 0.00000 0.36814 0.00000
|
|
|
|
|
23 12D+1 0.00000 0.03338 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 0.03338 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.23892
|
|
|
|
|
27 13D 0 0.23457 0.00000 0.00000 -0.80261 0.00000
|
|
|
|
|
28 13D+1 0.00000 -0.35800 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 -0.35800 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 1.16102
|
|
|
|
|
32 14D 0 0.00022 0.00000 0.00000 -0.00063 0.00000
|
|
|
|
|
33 14D+1 0.00000 -0.00031 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
|
|
|
37 15F 0 0.04177 0.00000 0.00000 0.13753 0.00000
|
|
|
|
|
38 15F+1 0.00000 0.01362 0.00000 0.00000 0.00000
|
|
|
|
|
39 15F-1 0.00000 0.00000 0.01362 0.00000 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.04948
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S -0.00485 0.00000 0.00000 0.02172 0.00000
|
|
|
|
|
45 2S 0.05152 0.00000 0.00000 0.00597 0.00000
|
|
|
|
|
46 3S 0.00978 0.00000 0.00000 -0.00845 0.00000
|
|
|
|
|
47 4S -0.17416 0.00000 0.00000 -0.49103 0.00000
|
|
|
|
|
48 5PX 0.00000 -0.04379 0.00000 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 -0.04379 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.00978 0.00000 0.00000 0.05279 0.00000
|
|
|
|
|
51 6PX 0.00000 -0.04957 0.00000 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 -0.04957 0.00000 0.00000
|
|
|
|
|
53 6PZ -0.00708 0.00000 0.00000 0.05025 0.00000
|
|
|
|
|
54 7PX 0.00000 -0.07919 0.00000 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 -0.07919 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.14740 0.00000 0.00000 0.34011 0.00000
|
|
|
|
|
57 8D 0 0.00110 0.00000 0.00000 0.00154 0.00000
|
|
|
|
|
58 8D+1 0.00000 -0.00124 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 -0.00124 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00075
|
|
|
|
|
62 9D 0 -0.00425 0.00000 0.00000 -0.01614 0.00000
|
|
|
|
|
63 9D+1 0.00000 -0.00034 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 -0.00034 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00647
|
|
|
|
|
67 10F 0 0.00005 0.00000 0.00000 0.00090 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00068
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
16 17 18 19 20
|
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.22836 0.27901 0.27901 0.33667 0.45814
|
|
|
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 -0.02757 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.00000 0.85227 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 0.00000 0.64186 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 0.00000 -0.11340 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 0.00000 0.09955 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 0.00000 0.54253 0.00000
|
|
|
|
|
7 7PX 0.00000 0.02430 0.00000 0.00000 -1.41728
|
|
|
|
|
8 7PY 0.00000 0.00000 0.02430 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.50587 0.00000
|
|
|
|
|
10 8PX 0.00000 0.57454 0.00000 0.00000 1.42239
|
|
|
|
|
11 8PY 0.00000 0.00000 0.57454 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00000 0.00000 0.00000 1.47927 0.00000
|
|
|
|
|
13 9PX 0.00000 -0.23979 0.00000 0.00000 -0.59391
|
|
|
|
|
14 9PY 0.00000 0.00000 -0.23979 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.57213 0.00000
|
|
|
|
|
16 10PX 0.00000 -0.00004 0.00000 0.00000 -0.00229
|
|
|
|
|
17 10PY 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.00065 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00444 0.00000 0.00000 0.07754
|
|
|
|
|
20 11PY 0.00000 0.00000 0.00444 0.00000 0.00000
|
|
|
|
|
21 11PZ 0.00000 0.00000 0.00000 0.04933 0.00000
|
|
|
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.36223 0.00000
|
|
|
|
|
23 12D+1 0.00000 -0.25526 0.00000 0.00000 0.23520
|
|
|
|
|
24 12D-1 0.00000 0.00000 -0.25526 0.00000 0.00000
|
|
|
|
|
25 12D+2 -0.23892 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 1.12372 0.00000
|
|
|
|
|
28 13D+1 0.00000 1.18492 0.00000 0.00000 -0.12858
|
|
|
|
|
29 13D-1 0.00000 0.00000 1.18492 0.00000 0.00000
|
|
|
|
|
30 13D+2 1.16102 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
|
|
|
33 14D+1 0.00000 0.00022 0.00000 0.00000 0.00046
|
|
|
|
|
34 14D-1 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00048 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 -0.02597 0.00000
|
|
|
|
|
38 15F+1 0.00000 -0.04381 0.00000 0.00000 0.08354
|
|
|
|
|
39 15F-1 0.00000 0.00000 -0.04381 0.00000 0.00000
|
|
|
|
|
40 15F+2 -0.04948 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 0.00000 0.00000 0.05908 0.00000
|
|
|
|
|
45 2S 0.00000 0.00000 0.00000 -0.06736 0.00000
|
|
|
|
|
46 3S 0.00000 0.00000 0.00000 -0.04444 0.00000
|
|
|
|
|
47 4S 0.00000 0.00000 0.00000 -0.54163 0.00000
|
|
|
|
|
48 5PX 0.00000 -0.10338 0.00000 0.00000 0.03405
|
|
|
|
|
49 5PY 0.00000 0.00000 -0.10338 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.00000 0.00000 0.00000 -0.02537 0.00000
|
|
|
|
|
51 6PX 0.00000 -0.07776 0.00000 0.00000 0.05693
|
|
|
|
|
52 6PY 0.00000 0.00000 -0.07776 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.00000 0.00000 0.00000 0.00713 0.00000
|
|
|
|
|
54 7PX 0.00000 -0.30751 0.00000 0.00000 -0.05937
|
|
|
|
|
55 7PY 0.00000 0.00000 -0.30751 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.00000 0.00000 0.00000 -0.34810 0.00000
|
|
|
|
|
57 8D 0 0.00000 0.00000 0.00000 -0.00674 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00201 0.00000 0.00000 0.00057
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00201 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00075 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00000 0.00000 0.02566 0.00000
|
|
|
|
|
63 9D+1 0.00000 -0.01067 0.00000 0.00000 0.02266
|
|
|
|
|
64 9D-1 0.00000 0.00000 -0.01067 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00647 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.00000 -0.00159 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00034 0.00000 0.00000 -0.00135
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
|
|
|
70 10F+2 -0.00068 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
21 22 23 24 25
|
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.45814 0.54360 0.71931 0.71931 0.72188
|
|
|
|
|
1 1 Li 1S 0.00000 0.08704 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 1.48645 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S 0.00000 0.59616 0.00000 0.00000 0.00000
|
|
|
|
|
4 4S 0.00000 -0.36738 0.00000 0.00000 0.00000
|
|
|
|
|
5 5S 0.00000 0.18854 0.00000 0.00000 0.00000
|
|
|
|
|
6 6S 0.00000 1.11140 0.00000 0.00000 0.00000
|
|
|
|
|
7 7PX 0.00000 0.00000 0.06533 0.00000 0.00000
|
|
|
|
|
8 7PY -1.41728 0.00000 0.00000 0.06533 0.00000
|
|
|
|
|
9 7PZ 0.00000 1.18212 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PX 0.00000 0.00000 -0.10990 0.00000 0.00000
|
|
|
|
|
11 8PY 1.42239 0.00000 0.00000 -0.10990 0.00000
|
|
|
|
|
12 8PZ 0.00000 -1.07853 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PX 0.00000 0.00000 0.03077 0.00000 0.00000
|
|
|
|
|
14 9PY -0.59391 0.00000 0.00000 0.03077 0.00000
|
|
|
|
|
15 9PZ 0.00000 0.40521 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PX 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
|
|
|
17 10PY -0.00229 0.00000 0.00000 -0.00026 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00102 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00000 0.00126 0.00000 0.00000
|
|
|
|
|
20 11PY 0.07754 0.00000 0.00000 0.00126 0.00000
|
|
|
|
|
21 11PZ 0.00000 -0.05931 0.00000 0.00000 0.00000
|
|
|
|
|
22 12D 0 0.00000 -0.78932 0.00000 0.00000 0.00000
|
|
|
|
|
23 12D+1 0.00000 0.00000 1.07242 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.23520 0.00000 0.00000 1.07242 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 1.21027
|
|
|
|
|
27 13D 0 0.00000 0.44374 0.00000 0.00000 0.00000
|
|
|
|
|
28 13D+1 0.00000 0.00000 -0.77267 0.00000 0.00000
|
|
|
|
|
29 13D-1 -0.12858 0.00000 0.00000 -0.77267 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.78398
|
|
|
|
|
32 14D 0 0.00000 -0.00139 0.00000 0.00000 0.00000
|
|
|
|
|
33 14D+1 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00046 0.00000 0.00000 0.00167 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00172
|
|
|
|
|
37 15F 0 0.00000 -0.15195 0.00000 0.00000 0.00000
|
|
|
|
|
38 15F+1 0.00000 0.00000 -0.69661 0.00000 0.00000
|
|
|
|
|
39 15F-1 0.08354 0.00000 0.00000 -0.69661 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.56312
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 0.02878 0.00000 0.00000 0.00000
|
|
|
|
|
45 2S 0.00000 -0.11609 0.00000 0.00000 0.00000
|
|
|
|
|
46 3S 0.00000 -0.03415 0.00000 0.00000 0.00000
|
|
|
|
|
47 4S 0.00000 0.19087 0.00000 0.00000 0.00000
|
|
|
|
|
48 5PX 0.00000 0.00000 -0.00902 0.00000 0.00000
|
|
|
|
|
49 5PY 0.03405 0.00000 0.00000 -0.00902 0.00000
|
|
|
|
|
50 5PZ 0.00000 0.09938 0.00000 0.00000 0.00000
|
|
|
|
|
51 6PX 0.00000 0.00000 -0.01008 0.00000 0.00000
|
|
|
|
|
52 6PY 0.05693 0.00000 0.00000 -0.01008 0.00000
|
|
|
|
|
53 6PZ 0.00000 0.07750 0.00000 0.00000 0.00000
|
|
|
|
|
54 7PX 0.00000 0.00000 0.15969 0.00000 0.00000
|
|
|
|
|
55 7PY -0.05937 0.00000 0.00000 0.15969 0.00000
|
|
|
|
|
56 7PZ 0.00000 0.17516 0.00000 0.00000 0.00000
|
|
|
|
|
57 8D 0 0.00000 0.00432 0.00000 0.00000 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00000 -0.00160 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00057 0.00000 0.00000 -0.00160 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00284
|
|
|
|
|
62 9D 0 0.00000 0.00067 0.00000 0.00000 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00000 -0.03059 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.02266 0.00000 0.00000 -0.03059 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00672
|
|
|
|
|
67 10F 0 0.00000 0.00121 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
|
|
|
69 10F-1 -0.00135 0.00000 0.00000 0.00031 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00112
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
26 27 28 29 30
|
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.72188 0.75437 0.75451 0.75451 0.77180
|
|
|
|
|
1 1 Li 1S 0.00000 -0.04283 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 -0.54775 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S 0.00000 0.36939 0.00000 0.00000 0.00000
|
|
|
|
|
4 4S 0.00000 0.01076 0.00000 0.00000 0.00000
|
|
|
|
|
5 5S 0.00000 -0.06112 0.00000 0.00000 0.00000
|
|
|
|
|
6 6S 0.00000 -0.46966 0.00000 0.00000 0.00000
|
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.17600 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00000 0.49235 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00000 -0.15527 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00056 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 11PZ 0.00000 -0.02167 0.00000 0.00000 0.00000
|
|
|
|
|
22 12D 0 0.00000 -0.23730 0.00000 0.00000 0.00000
|
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 12D+2 1.21027 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.80796
|
|
|
|
|
27 13D 0 0.00000 0.60317 0.00000 0.00000 0.00000
|
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 13D+2 -0.78398 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.46554
|
|
|
|
|
32 14D 0 0.00000 -0.00066 0.00000 0.00000 0.00000
|
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00172 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00128
|
|
|
|
|
37 15F 0 0.00000 1.16521 0.00000 0.00000 0.00000
|
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 15F+2 -0.56312 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.82264
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.99999 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.99999 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 0.00369 0.00000 0.00000 0.00000
|
|
|
|
|
45 2S 0.00000 0.06490 0.00000 0.00000 0.00000
|
|
|
|
|
46 3S 0.00000 0.01407 0.00000 0.00000 0.00000
|
|
|
|
|
47 4S 0.00000 -1.09006 0.00000 0.00000 0.00000
|
|
|
|
|
48 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.00000 -0.08800 0.00000 0.00000 0.00000
|
|
|
|
|
51 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.00000 -0.09571 0.00000 0.00000 0.00000
|
|
|
|
|
54 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.00000 0.02673 0.00000 0.00000 0.00000
|
|
|
|
|
57 8D 0 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 8D+2 -0.00284 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00843
|
|
|
|
|
62 9D 0 0.00000 0.00955 0.00000 0.00000 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00672 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.01340
|
|
|
|
|
67 10F 0 0.00000 0.00017 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 -0.00112 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00049 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00049 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
31 32 33 34 35
|
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 0.77180 0.80304 0.92582 0.92582 1.22407
|
|
|
|
|
1 1 Li 1S 0.00000 0.40703 0.00000 0.00000 0.73524
|
|
|
|
|
2 2S 0.00000 4.87051 0.00000 0.00000 10.73978
|
|
|
|
|
3 3S 0.00000 2.80252 0.00000 0.00000 0.14084
|
|
|
|
|
4 4S 0.00000 -1.04074 0.00000 0.00000 -0.02906
|
|
|
|
|
5 5S 0.00000 0.71017 0.00000 0.00000 1.54955
|
|
|
|
|
6 6S 0.00000 3.55110 0.00000 0.00000 7.89111
|
|
|
|
|
7 7PX 0.00000 0.00000 0.39429 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.39429 0.00000
|
|
|
|
|
9 7PZ 0.00000 1.97052 0.00000 0.00000 -1.62627
|
|
|
|
|
10 8PX 0.00000 0.00000 0.16132 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.16132 0.00000
|
|
|
|
|
12 8PZ 0.00000 -0.00114 0.00000 0.00000 0.59818
|
|
|
|
|
13 9PX 0.00000 0.00000 -0.05039 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 -0.05039 0.00000
|
|
|
|
|
15 9PZ 0.00000 -0.06538 0.00000 0.00000 -0.12375
|
|
|
|
|
16 10PX 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 -0.00031 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00389
|
|
|
|
|
19 11PX 0.00000 0.00000 -0.01474 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 -0.01474 0.00000
|
|
|
|
|
21 11PZ 0.00000 -0.15793 0.00000 0.00000 0.08525
|
|
|
|
|
22 12D 0 0.00000 1.86834 0.00000 0.00000 -1.27893
|
|
|
|
|
23 12D+1 0.00000 0.00000 1.19717 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 1.19717 0.00000
|
|
|
|
|
25 12D+2 0.80796 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00000 -0.46522 0.00000 0.00000 0.67090
|
|
|
|
|
28 13D+1 0.00000 0.00000 -0.22517 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.22517 0.00000
|
|
|
|
|
30 13D+2 -0.46554 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.00000 0.00040 0.00000 0.00000 -0.00059
|
|
|
|
|
33 14D+1 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00137 0.00000
|
|
|
|
|
35 14D+2 0.00128 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 0.00000 0.63574 0.00000 0.00000 -0.20237
|
|
|
|
|
38 15F+1 0.00000 0.00000 1.18069 0.00000 0.00000
|
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 1.18069 0.00000
|
|
|
|
|
40 15F+2 0.82264 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 0.06699 0.00000 0.00000 -0.06270
|
|
|
|
|
45 2S 0.00000 0.09531 0.00000 0.00000 0.30764
|
|
|
|
|
46 3S 0.00000 -0.01116 0.00000 0.00000 0.07532
|
|
|
|
|
47 4S 0.00000 -2.60185 0.00000 0.00000 0.96919
|
|
|
|
|
48 5PX 0.00000 0.00000 -0.12827 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 0.00000 -0.12827 0.00000
|
|
|
|
|
50 5PZ 0.00000 -0.06279 0.00000 0.00000 -0.03049
|
|
|
|
|
51 6PX 0.00000 0.00000 -0.15013 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 0.00000 -0.15013 0.00000
|
|
|
|
|
53 6PZ 0.00000 -0.19507 0.00000 0.00000 0.13186
|
|
|
|
|
54 7PX 0.00000 0.00000 -0.99583 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.00000 -0.99583 0.00000
|
|
|
|
|
56 7PZ 0.00000 1.35142 0.00000 0.00000 -1.46774
|
|
|
|
|
57 8D 0 0.00000 0.01038 0.00000 0.00000 -0.01727
|
|
|
|
|
58 8D+1 0.00000 0.00000 -0.01994 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 -0.01994 0.00000
|
|
|
|
|
60 8D+2 0.00843 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 -0.04997 0.00000 0.00000 -0.01857
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.03781 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.03781 0.00000
|
|
|
|
|
65 9D+2 0.01340 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00017 0.00000 0.00000 -0.00636
|
|
|
|
|
68 10F+1 0.00000 0.00000 -0.00229 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 -0.00229 0.00000
|
|
|
|
|
70 10F+2 0.00035 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
36 37 38 39 40
|
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 1.31919 1.31919 1.39808 2.11485 2.51834
|
|
|
|
|
1 1 Li 1S 0.00000 0.00000 0.02293 0.06963 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 -0.98056 0.57380 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 -0.53209 -1.48474 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 -0.06261 0.37497 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 -0.14777 0.16620 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 -0.52572 0.31274 0.00000
|
|
|
|
|
7 7PX -0.38029 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 -0.38029 0.00000 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.00000 -0.31312 -1.10301 0.00000
|
|
|
|
|
10 8PX -0.41262 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 -0.41262 0.00000 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00000 0.00000 -0.67538 -0.54943 0.00000
|
|
|
|
|
13 9PX 0.12163 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.12163 0.00000 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00000 0.00000 0.15701 0.21317 0.00000
|
|
|
|
|
16 10PX 0.00072 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00072 0.00000 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00000 -0.00076 0.01332 0.00000
|
|
|
|
|
19 11PX 0.02003 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.02003 0.00000 0.00000 0.00000
|
|
|
|
|
21 11PZ 0.00000 0.00000 -0.04438 -0.06870 0.00000
|
|
|
|
|
22 12D 0 0.00000 0.00000 -0.88851 -0.72863 0.00000
|
|
|
|
|
23 12D+1 -0.44283 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 -0.44283 0.00000 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.13758
|
|
|
|
|
27 13D 0 0.00000 0.00000 -0.21386 -0.17347 0.00000
|
|
|
|
|
28 13D+1 -0.42885 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 -0.42885 0.00000 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.02030
|
|
|
|
|
32 14D 0 0.00000 0.00000 0.00012 -0.00112 0.00000
|
|
|
|
|
33 14D+1 0.00034 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00034 0.00000 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.00055
|
|
|
|
|
37 15F 0 0.00000 0.00000 -0.83370 -0.22131 0.00000
|
|
|
|
|
38 15F+1 -0.56377 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 15F-1 0.00000 -0.56377 0.00000 0.00000 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.23421
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 0.00000 -0.01901 0.00361 0.00000
|
|
|
|
|
45 2S 0.00000 0.00000 -0.00638 -1.38091 0.00000
|
|
|
|
|
46 3S 0.00000 0.00000 0.00292 -0.31567 0.00000
|
|
|
|
|
47 4S 0.00000 0.00000 1.46404 3.40076 0.00000
|
|
|
|
|
48 5PX -0.23611 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 -0.23611 0.00000 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.00000 0.00000 -0.25333 -0.03956 0.00000
|
|
|
|
|
51 6PX -0.81340 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 -0.81340 0.00000 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.00000 0.00000 -0.81468 0.04641 0.00000
|
|
|
|
|
54 7PX 2.09123 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 2.09123 0.00000 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.00000 0.00000 1.21506 -0.72544 0.00000
|
|
|
|
|
57 8D 0 0.00000 0.00000 0.00135 0.00692 0.00000
|
|
|
|
|
58 8D+1 0.00715 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00715 0.00000 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01085
|
|
|
|
|
62 9D 0 0.00000 0.00000 0.03355 -0.49140 0.00000
|
|
|
|
|
63 9D+1 0.05659 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.05659 0.00000 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 1.03551
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.00117 0.00838 0.00000
|
|
|
|
|
68 10F+1 -0.00026 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 -0.00026 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00106
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
41 42 43 44 45
|
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 2.51834 2.73249 2.73249 2.99020 3.51678
|
|
|
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.36043 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.00000 5.34525 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 0.00000 -1.49674 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 0.00000 0.46844 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 0.00000 0.98547 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 0.00000 3.52890 0.00000
|
|
|
|
|
7 7PX 0.00000 0.34134 0.00000 0.00000 -0.74607
|
|
|
|
|
8 7PY 0.00000 0.00000 0.34134 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.00000 0.00000 -2.35609 0.00000
|
|
|
|
|
10 8PX 0.00000 0.10586 0.00000 0.00000 0.37136
|
|
|
|
|
11 8PY 0.00000 0.00000 0.10586 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00000 0.00000 0.00000 0.24420 0.00000
|
|
|
|
|
13 9PX 0.00000 -0.03829 0.00000 0.00000 -0.15652
|
|
|
|
|
14 9PY 0.00000 0.00000 -0.03829 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.04032 0.00000
|
|
|
|
|
16 10PX 0.00000 -0.00870 0.00000 0.00000 -0.04817
|
|
|
|
|
17 10PY 0.00000 0.00000 -0.00870 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00116 0.00000
|
|
|
|
|
19 11PX 0.00000 0.14467 0.00000 0.00000 1.15014
|
|
|
|
|
20 11PY 0.00000 0.00000 0.14467 0.00000 0.00000
|
|
|
|
|
21 11PZ 0.00000 0.00000 0.00000 0.17819 0.00000
|
|
|
|
|
22 12D 0 0.00000 0.00000 0.00000 -1.34547 0.00000
|
|
|
|
|
23 12D+1 0.00000 0.69641 0.00000 0.00000 -0.24517
|
|
|
|
|
24 12D-1 0.00000 0.00000 0.69641 0.00000 0.00000
|
|
|
|
|
25 12D+2 -0.13758 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 0.25448 0.00000
|
|
|
|
|
28 13D+1 0.00000 -0.09524 0.00000 0.00000 -0.00965
|
|
|
|
|
29 13D-1 0.00000 0.00000 -0.09524 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.02030 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.01129 0.00000
|
|
|
|
|
33 14D+1 0.00000 -0.00110 0.00000 0.00000 -0.00176
|
|
|
|
|
34 14D-1 0.00000 0.00000 -0.00110 0.00000 0.00000
|
|
|
|
|
35 14D+2 -0.00055 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 -0.33077 0.00000
|
|
|
|
|
38 15F+1 0.00000 0.44921 0.00000 0.00000 -0.20623
|
|
|
|
|
39 15F-1 0.00000 0.00000 0.44921 0.00000 0.00000
|
|
|
|
|
40 15F+2 -0.23421 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 0.00000 0.00000 0.00978 0.00000
|
|
|
|
|
45 2S 0.00000 0.00000 0.00000 -1.00913 0.00000
|
|
|
|
|
46 3S 0.00000 0.00000 0.00000 -0.33254 0.00000
|
|
|
|
|
47 4S 0.00000 0.00000 0.00000 3.67237 0.00000
|
|
|
|
|
48 5PX 0.00000 0.06755 0.00000 0.00000 -0.02182
|
|
|
|
|
49 5PY 0.00000 0.00000 0.06755 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00975 0.00000
|
|
|
|
|
51 6PX 0.00000 0.11602 0.00000 0.00000 -0.03584
|
|
|
|
|
52 6PY 0.00000 0.00000 0.11602 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.00000 0.00000 0.00000 0.15548 0.00000
|
|
|
|
|
54 7PX 0.00000 -0.85208 0.00000 0.00000 0.39255
|
|
|
|
|
55 7PY 0.00000 0.00000 -0.85208 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.00000 0.00000 0.00000 -1.70218 0.00000
|
|
|
|
|
57 8D 0 0.00000 0.00000 0.00000 -0.00277 0.00000
|
|
|
|
|
58 8D+1 0.00000 -0.00459 0.00000 0.00000 -0.00527
|
|
|
|
|
59 8D-1 0.00000 0.00000 -0.00459 0.00000 0.00000
|
|
|
|
|
60 8D+2 -0.01085 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00000 0.00000 1.01431 0.00000
|
|
|
|
|
63 9D+1 0.00000 1.08744 0.00000 0.00000 -0.24340
|
|
|
|
|
64 9D-1 0.00000 0.00000 1.08744 0.00000 0.00000
|
|
|
|
|
65 9D+2 1.03551 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.00000 0.00555 0.00000
|
|
|
|
|
68 10F+1 0.00000 -0.00273 0.00000 0.00000 -0.00117
|
|
|
|
|
69 10F-1 0.00000 0.00000 -0.00273 0.00000 0.00000
|
|
|
|
|
70 10F+2 -0.00106 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
46 47 48 49 50
|
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 3.51678 3.58699 4.16350 5.41343 5.41343
|
|
|
|
|
1 1 Li 1S 0.00000 0.11919 0.25635 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 11.79174 13.72073 0.00000 0.00000
|
|
|
|
|
3 3S 0.00000 0.90328 -1.08248 0.00000 0.00000
|
|
|
|
|
4 4S 0.00000 -0.32405 0.28979 0.00000 0.00000
|
|
|
|
|
5 5S 0.00000 0.49517 0.94997 0.00000 0.00000
|
|
|
|
|
6 6S 0.00000 11.10729 12.35426 0.00000 0.00000
|
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.13227
|
|
|
|
|
8 7PY -0.74607 0.00000 0.00000 0.13227 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.33030 -2.56453 0.00000 0.00000
|
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.16169
|
|
|
|
|
11 8PY 0.37136 0.00000 0.00000 0.16169 0.00000
|
|
|
|
|
12 8PZ 0.00000 -0.04953 0.31119 0.00000 0.00000
|
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.04808
|
|
|
|
|
14 9PY -0.15652 0.00000 0.00000 -0.04808 0.00000
|
|
|
|
|
15 9PZ 0.00000 0.03766 -0.07216 0.00000 0.00000
|
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00061
|
|
|
|
|
17 10PY -0.04817 0.00000 0.00000 -0.00061 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.03009 -0.02376 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.02522
|
|
|
|
|
20 11PY 1.15014 0.00000 0.00000 -0.02522 0.00000
|
|
|
|
|
21 11PZ 0.00000 -0.73058 1.10248 0.00000 0.00000
|
|
|
|
|
22 12D 0 0.00000 0.06004 -1.50313 0.00000 0.00000
|
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.11198
|
|
|
|
|
24 12D-1 -0.24517 0.00000 0.00000 0.11198 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00000 0.10589 0.25937 0.00000 0.00000
|
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.18053
|
|
|
|
|
29 13D-1 -0.00965 0.00000 0.00000 0.18053 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.00000 0.00364 0.00132 0.00000 0.00000
|
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00131
|
|
|
|
|
34 14D-1 -0.00176 0.00000 0.00000 -0.00131 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 0.00000 0.12978 -0.54125 0.00000 0.00000
|
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.14441
|
|
|
|
|
39 15F-1 -0.20623 0.00000 0.00000 0.14441 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 0.00829 0.01558 0.00000 0.00000
|
|
|
|
|
45 2S 0.00000 0.02942 -0.49011 0.00000 0.00000
|
|
|
|
|
46 3S 0.00000 -0.01220 -0.26183 0.00000 0.00000
|
|
|
|
|
47 4S 0.00000 -0.26456 3.27922 0.00000 0.00000
|
|
|
|
|
48 5PX 0.00000 0.00000 0.00000 0.00000 -1.23143
|
|
|
|
|
49 5PY -0.02182 0.00000 0.00000 -1.23143 0.00000
|
|
|
|
|
50 5PZ 0.00000 0.08155 -0.15139 0.00000 0.00000
|
|
|
|
|
51 6PX 0.00000 0.00000 0.00000 0.00000 1.52802
|
|
|
|
|
52 6PY -0.03584 0.00000 0.00000 1.52802 0.00000
|
|
|
|
|
53 6PZ 0.00000 -0.03413 0.03700 0.00000 0.00000
|
|
|
|
|
54 7PX 0.00000 0.00000 0.00000 0.00000 -0.96936
|
|
|
|
|
55 7PY 0.39255 0.00000 0.00000 -0.96936 0.00000
|
|
|
|
|
56 7PZ 0.00000 -0.16592 -1.34539 0.00000 0.00000
|
|
|
|
|
57 8D 0 0.00000 0.01444 -0.03230 0.00000 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000 0.00000 0.02547
|
|
|
|
|
59 8D-1 -0.00527 0.00000 0.00000 0.02547 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.15278 0.19656 0.00000 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00000 0.00000 0.07827
|
|
|
|
|
64 9D-1 -0.24340 0.00000 0.00000 0.07827 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 -0.01290 -0.04901 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00773
|
|
|
|
|
69 10F-1 -0.00117 0.00000 0.00000 0.00773 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
51 52 53 54 55
|
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 5.53190 7.54863 7.54863 7.55843 7.55843
|
|
|
|
|
1 1 Li 1S -0.07321 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S -1.28316 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S 0.39352 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
4 4S -0.01855 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
5 5S -0.07988 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
6 6S -1.25125 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
7 7PX 0.00000 -0.05627 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 -0.05627 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.61496 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PX 0.00000 0.02862 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 0.02862 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.17191 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PX 0.00000 -0.01317 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 -0.01317 0.00000 0.00000
|
|
|
|
|
15 9PZ -0.02624 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PX 0.00000 -0.00021 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00553 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00000 0.01559 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.01559 0.00000 0.00000
|
|
|
|
|
21 11PZ -0.25180 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 12D 0 0.57296 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
23 12D+1 0.00000 -0.05095 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 -0.05095 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.06551 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 13D+1 0.00000 0.01899 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 0.01899 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 -0.00298 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 14D+1 0.00000 0.00016 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 0.37919 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
38 15F+1 0.00000 -0.01469 0.00000 0.00000 0.00000
|
|
|
|
|
39 15F-1 0.00000 0.00000 -0.01469 0.00000 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.01818 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.01818
|
|
|
|
|
44 2 F 1S -0.00867 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
45 2S 0.08499 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
46 3S 0.07256 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
47 4S -1.12320 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
48 5PX 0.00000 0.01037 0.00000 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 0.01037 0.00000 0.00000
|
|
|
|
|
50 5PZ -1.22849 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 6PX 0.00000 -0.02119 0.00000 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 -0.02119 0.00000 0.00000
|
|
|
|
|
53 6PZ 1.58736 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 7PX 0.00000 0.04901 0.00000 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.04901 0.00000 0.00000
|
|
|
|
|
56 7PZ -0.53735 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 8D 0 0.02517 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 8D+1 0.00000 -0.03140 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 -0.03140 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 -0.00130 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00184 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00184 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.01214 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 1.00036 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 1.00036 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 1.00016 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 1.00016
|
2019-04-01 12:09:35 +02:00
|
|
|
56 57 58 59 60
|
|
|
|
|
V V V V V
|
2019-04-09 14:51:49 +02:00
|
|
|
Eigenvalues -- 7.55930 7.55930 7.57077 9.09250 9.09250
|
|
|
|
|
1 1 Li 1S 0.00000 0.00000 -0.11488 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.11704 0.00000 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 0.09088 0.00000 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 -0.02815 0.00000 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 0.03880 0.00000 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 0.23777 0.00000 0.00000
|
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.00000 0.13966 0.00000 0.00000
|
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00000 0.00000 -0.02100 0.00000 0.00000
|
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00000 0.00000 0.00421 0.00000 0.00000
|
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00000 0.00958 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 11PZ 0.00000 0.00000 0.00772 0.00000 0.00000
|
|
|
|
|
22 12D 0 0.00000 0.00000 0.09189 0.00000 0.00000
|
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.04080 0.00000 0.04693 0.00000
|
|
|
|
|
26 12D-2 0.04080 0.00000 0.00000 0.00000 0.04693
|
|
|
|
|
27 13D 0 0.00000 0.00000 -0.02032 0.00000 0.00000
|
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 -0.02286 0.00000 -0.00410 0.00000
|
|
|
|
|
31 13D-2 -0.02286 0.00000 0.00000 0.00000 -0.00410
|
|
|
|
|
32 14D 0 0.00000 0.00000 -0.00525 0.00000 0.00000
|
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00109 0.00000 0.00160 0.00000
|
|
|
|
|
36 14D-2 0.00109 0.00000 0.00000 0.00000 0.00160
|
|
|
|
|
37 15F 0 0.00000 0.00000 0.04449 0.00000 0.00000
|
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.03342 0.00000 0.08355 0.00000
|
|
|
|
|
41 15F-2 0.03342 0.00000 0.00000 0.00000 0.08355
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 0.00000 -0.03349 0.00000 0.00000
|
|
|
|
|
45 2S 0.00000 0.00000 -0.03776 0.00000 0.00000
|
|
|
|
|
46 3S 0.00000 0.00000 0.08204 0.00000 0.00000
|
|
|
|
|
47 4S 0.00000 0.00000 -0.16722 0.00000 0.00000
|
|
|
|
|
48 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.00000 0.00000 0.00561 0.00000 0.00000
|
|
|
|
|
51 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.00000 0.00000 -0.01951 0.00000 0.00000
|
|
|
|
|
54 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.00000 0.00000 0.10296 0.00000 0.00000
|
|
|
|
|
57 8D 0 0.00000 0.00000 -0.05161 0.00000 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 -0.02215 0.00000 1.16427 0.00000
|
|
|
|
|
61 8D-2 -0.02215 0.00000 0.00000 0.00000 1.16427
|
|
|
|
|
62 9D 0 0.00000 0.00000 0.00100 0.00000 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00209 0.00000 -0.60369 0.00000
|
|
|
|
|
66 9D-2 0.00209 0.00000 0.00000 0.00000 -0.60369
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.99895 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 1.00074 0.00000 0.02327 0.00000
|
|
|
|
|
71 10F-2 1.00074 0.00000 0.00000 0.00000 0.02327
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 62 63 64 65
|
|
|
|
|
V V V V V
|
|
|
|
|
Eigenvalues -- 9.20158 9.25876 9.25876 11.97268 14.89759
|
|
|
|
|
1 1 Li 1S 0.09798 0.00000 0.00000 -0.15901 0.00000
|
|
|
|
|
2 2S 1.63549 0.00000 0.00000 3.69854 0.00000
|
|
|
|
|
3 3S -0.03742 0.00000 0.00000 -1.59838 0.00000
|
|
|
|
|
4 4S 0.03907 0.00000 0.00000 0.43358 0.00000
|
|
|
|
|
5 5S 0.22554 0.00000 0.00000 0.80978 0.00000
|
|
|
|
|
6 6S 1.16783 0.00000 0.00000 2.83846 0.00000
|
|
|
|
|
7 7PX 0.00000 -0.20354 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 -0.20354 0.00000 0.00000
|
|
|
|
|
9 7PZ -0.36790 0.00000 0.00000 -1.78684 0.00000
|
|
|
|
|
10 8PX 0.00000 -0.00765 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 -0.00765 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.20857 0.00000 0.00000 -0.23150 0.00000
|
|
|
|
|
13 9PX 0.00000 0.00113 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
|
|
|
15 9PZ -0.06431 0.00000 0.00000 0.10373 0.00000
|
|
|
|
|
16 10PX 0.00000 0.00512 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00512 0.00000 0.00000
|
|
|
|
|
18 10PZ -0.01842 0.00000 0.00000 0.04720 0.00000
|
|
|
|
|
19 11PX 0.00000 0.05034 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.05034 0.00000 0.00000
|
|
|
|
|
21 11PZ -0.00565 0.00000 0.00000 0.22390 0.00000
|
|
|
|
|
22 12D 0 -0.19207 0.00000 0.00000 -1.01593 0.00000
|
|
|
|
|
23 12D+1 0.00000 -0.28706 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 -0.28706 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.06222
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.12647 0.00000 0.00000 -0.03490 0.00000
|
|
|
|
|
28 13D+1 0.00000 0.03491 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 0.03491 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.03661
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.02717 0.00000 0.00000 0.07676 0.00000
|
|
|
|
|
33 14D+1 0.00000 0.00084 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 0.00084 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 1.00082
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 -0.02194 0.00000 0.00000 -0.31021 0.00000
|
|
|
|
|
38 15F+1 0.00000 -0.18940 0.00000 0.00000 0.00000
|
|
|
|
|
39 15F-1 0.00000 0.00000 -0.18940 0.00000 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.00123
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.19148 0.00000 0.00000 -1.34791 0.00000
|
|
|
|
|
45 2S 0.38849 0.00000 0.00000 -3.82692 0.00000
|
|
|
|
|
46 3S -0.41207 0.00000 0.00000 2.46457 0.00000
|
|
|
|
|
47 4S 0.10791 0.00000 0.00000 4.41778 0.00000
|
|
|
|
|
48 5PX 0.00000 0.04855 0.00000 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 0.04855 0.00000 0.00000
|
|
|
|
|
50 5PZ -0.03351 0.00000 0.00000 0.00578 0.00000
|
|
|
|
|
51 6PX 0.00000 -0.11608 0.00000 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 -0.11608 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.08500 0.00000 0.00000 0.05634 0.00000
|
|
|
|
|
54 7PX 0.00000 0.37840 0.00000 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.37840 0.00000 0.00000
|
|
|
|
|
56 7PZ -0.33806 0.00000 0.00000 -1.16749 0.00000
|
|
|
|
|
57 8D 0 -1.15615 0.00000 0.00000 -0.23930 0.00000
|
|
|
|
|
58 8D+1 0.00000 1.17923 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 1.17923 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00334
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.65723 0.00000 0.00000 0.34576 0.00000
|
|
|
|
|
63 9D+1 0.00000 -0.69185 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 -0.69185 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00561
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 -0.04709 0.00000 0.00000 -0.06517 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.03380 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.03380 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00225
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 67 68 69 70
|
|
|
|
|
V V V V V
|
|
|
|
|
Eigenvalues -- 14.89759 14.90325 14.90325 14.96287 15.99471
|
|
|
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.18113 4.57833
|
|
|
|
|
2 2S 0.00000 0.00000 0.00000 -0.42943 9.03879
|
|
|
|
|
3 3S 0.00000 0.00000 0.00000 0.17840 0.00872
|
|
|
|
|
4 4S 0.00000 0.00000 0.00000 -0.05741 -0.04102
|
|
|
|
|
5 5S 0.00000 0.00000 0.00000 -0.30389 -4.19136
|
|
|
|
|
6 6S 0.00000 0.00000 0.00000 -0.25729 8.56967
|
|
|
|
|
7 7PX 0.00000 -0.00867 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 -0.00867 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.00000 0.00000 0.24181 -0.59852
|
|
|
|
|
10 8PX 0.00000 -0.00371 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 -0.00371 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.02082 0.03618
|
|
|
|
|
13 9PX 0.00000 0.00130 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 0.00130 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00293 0.00411
|
|
|
|
|
16 10PX 0.00000 0.00165 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00165 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.00084 0.11151
|
|
|
|
|
19 11PX 0.00000 0.00316 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.00316 0.00000 0.00000
|
|
|
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.02279 0.03717
|
|
|
|
|
22 12D 0 0.00000 0.00000 0.00000 0.06040 -0.39199
|
|
|
|
|
23 12D+1 0.00000 -0.07549 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 -0.07549 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 -0.06222 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 0.01531 0.09171
|
|
|
|
|
28 13D+1 0.00000 0.03483 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 0.03483 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.03661 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.99745 -0.04273
|
|
|
|
|
33 14D+1 0.00000 1.00091 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 1.00091 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 1.00082 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 0.00000 0.00000 0.00000 0.01633 -0.10791
|
|
|
|
|
38 15F+1 0.00000 -0.01448 0.00000 0.00000 0.00000
|
|
|
|
|
39 15F-1 0.00000 0.00000 -0.01448 0.00000 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 -0.00123 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 0.00000 0.00000 0.11683 -0.13177
|
|
|
|
|
45 2S 0.00000 0.00000 0.00000 0.37790 -0.43932
|
|
|
|
|
46 3S 0.00000 0.00000 0.00000 -0.19908 0.20514
|
|
|
|
|
47 4S 0.00000 0.00000 0.00000 -0.47798 0.97136
|
|
|
|
|
48 5PX 0.00000 -0.00402 0.00000 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 -0.00402 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00140 -0.00846
|
|
|
|
|
51 6PX 0.00000 0.00831 0.00000 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 0.00831 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.00000 0.00000 0.00000 -0.03135 -0.00332
|
|
|
|
|
54 7PX 0.00000 0.02136 0.00000 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.02136 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.00000 0.00000 0.00000 0.19534 -0.42902
|
|
|
|
|
57 8D 0 0.00000 0.00000 0.00000 0.06955 -0.01832
|
|
|
|
|
58 8D+1 0.00000 0.00127 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00127 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 -0.00334 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00000 0.00000 -0.10067 0.07520
|
|
|
|
|
63 9D+1 0.00000 -0.00804 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 -0.00804 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00561 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.00000 0.01652 0.03301
|
|
|
|
|
68 10F+1 0.00000 0.00070 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00070 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 -0.00225 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 72 73
|
|
|
|
|
V V V
|
|
|
|
|
Eigenvalues -- 18.29092 18.29092 18.65276
|
|
|
|
|
1 1 Li 1S 0.00000 0.00000 0.51723
|
|
|
|
|
2 2S 0.00000 0.00000 2.38454
|
|
|
|
|
3 3S 0.00000 0.00000 -0.55626
|
|
|
|
|
4 4S 0.00000 0.00000 0.16118
|
|
|
|
|
5 5S 0.00000 0.00000 -0.28431
|
|
|
|
|
6 6S 0.00000 0.00000 2.12188
|
|
|
|
|
7 7PX 0.00000 0.24984 0.00000
|
|
|
|
|
8 7PY 0.24984 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.00000 -0.93355
|
|
|
|
|
10 8PX 0.00000 -0.13962 0.00000
|
|
|
|
|
11 8PY -0.13962 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00000 0.00000 0.09958
|
|
|
|
|
13 9PX 0.00000 0.05905 0.00000
|
|
|
|
|
14 9PY 0.05905 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00000 0.00000 -0.02986
|
|
|
|
|
16 10PX 0.00000 1.24664 0.00000
|
|
|
|
|
17 10PY 1.24664 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00000 -1.25414
|
|
|
|
|
19 11PX 0.00000 -0.77048 0.00000
|
|
|
|
|
20 11PY -0.77048 0.00000 0.00000
|
|
|
|
|
21 11PZ 0.00000 0.00000 0.90741
|
|
|
|
|
22 12D 0 0.00000 0.00000 -0.51029
|
|
|
|
|
23 12D+1 0.00000 0.04708 0.00000
|
|
|
|
|
24 12D-1 0.04708 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00000 0.00000 0.05049
|
|
|
|
|
28 13D+1 0.00000 0.00852 0.00000
|
|
|
|
|
29 13D-1 0.00852 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.00000 0.00000 -0.00097
|
|
|
|
|
33 14D+1 0.00000 -0.00194 0.00000
|
|
|
|
|
34 14D-1 -0.00194 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 0.00000 0.00000 -0.21387
|
|
|
|
|
38 15F+1 0.00000 0.04631 0.00000
|
|
|
|
|
39 15F-1 0.04631 0.00000 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 0.00000 -0.11126
|
|
|
|
|
45 2S 0.00000 0.00000 -0.41122
|
|
|
|
|
46 3S 0.00000 0.00000 0.15118
|
|
|
|
|
47 4S 0.00000 0.00000 1.24747
|
|
|
|
|
48 5PX 0.00000 -0.00345 0.00000
|
|
|
|
|
49 5PY -0.00345 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.00000 0.00000 0.02331
|
|
|
|
|
51 6PX 0.00000 0.01447 0.00000
|
|
|
|
|
52 6PY 0.01447 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.00000 0.00000 -0.07266
|
|
|
|
|
54 7PX 0.00000 -0.09167 0.00000
|
|
|
|
|
55 7PY -0.09167 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.00000 0.00000 -0.37518
|
|
|
|
|
57 8D 0 0.00000 0.00000 0.01556
|
|
|
|
|
58 8D+1 0.00000 -0.01694 0.00000
|
|
|
|
|
59 8D-1 -0.01694 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00000 0.02260
|
|
|
|
|
63 9D+1 0.00000 0.03744 0.00000
|
|
|
|
|
64 9D-1 0.03744 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.01017
|
|
|
|
|
68 10F+1 0.00000 -0.00346 0.00000
|
|
|
|
|
69 10F-1 -0.00346 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-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 Li 1S 0.58344
|
|
|
|
|
2 2S -0.20925 0.08027
|
|
|
|
|
3 3S -0.01176 -0.00333 0.01115
|
|
|
|
|
4 4S 0.00465 0.00156 -0.00480 0.00222
|
|
|
|
|
5 5S 0.00085 0.00126 -0.00227 0.00097 0.00047
|
|
|
|
|
6 6S 0.00957 0.00252 -0.00880 0.00378 0.00179
|
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 7PZ -0.02372 -0.00029 0.01322 -0.00573 -0.00266
|
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00529 0.00046 -0.00359 0.00180 0.00071
|
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 9PZ -0.00075 0.00039 -0.00017 0.00008 0.00004
|
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00007 -0.00003 0.00001 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 11PZ -0.00407 0.00087 0.00093 -0.00040 -0.00018
|
|
|
|
|
22 12D 0 -0.00871 0.00039 0.00412 -0.00174 -0.00083
|
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00338 0.00112 -0.00349 0.00169 0.00070
|
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 -0.00020 0.00000 0.00011 -0.00005 -0.00002
|
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 -0.00318 0.00043 0.00107 -0.00041 -0.00022
|
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00610 0.00485 -0.00714 0.00016 0.00158
|
|
|
|
|
45 2S -0.01691 -0.00466 0.01382 0.00052 -0.00331
|
|
|
|
|
46 3S -0.00467 -0.00119 0.00373 0.00032 -0.00091
|
|
|
|
|
47 4S 0.00220 -0.00530 0.00508 0.00237 -0.00141
|
|
|
|
|
48 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.02479 0.01597 -0.03686 0.01717 0.00745
|
|
|
|
|
51 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.03014 0.02009 -0.04577 0.02123 0.00926
|
|
|
|
|
54 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.02173 0.01605 -0.03532 0.01645 0.00714
|
|
|
|
|
57 8D 0 0.00030 -0.00014 0.00004 -0.00002 -0.00001
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 -0.00041 -0.00108 0.00178 -0.00075 -0.00037
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 -0.00009 0.00016 -0.00019 0.00008 0.00004
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
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72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
51 52 53 54 55
|
2019-04-09 14:51:49 +02:00
|
|
|
51 6PX 0.19892
|
|
|
|
|
52 6PY 0.00000 0.19892
|
|
|
|
|
53 6PZ 0.00000 0.00000 0.20303
|
|
|
|
|
54 7PX 0.15760 0.00000 0.00000 0.12487
|
|
|
|
|
55 7PY 0.00000 0.15760 0.00000 0.00000 0.12487
|
|
|
|
|
56 7PZ 0.00000 0.00000 0.15743 0.00000 0.00000
|
|
|
|
|
57 8D 0 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
|
|
|
58 8D+1 -0.00039 0.00000 0.00000 -0.00031 0.00000
|
|
|
|
|
59 8D-1 0.00000 -0.00039 0.00000 0.00000 -0.00031
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00000 -0.00721 0.00000 0.00000
|
|
|
|
|
63 9D+1 -0.00515 0.00000 0.00000 -0.00408 0.00000
|
|
|
|
|
64 9D-1 0.00000 -0.00515 0.00000 0.00000 -0.00408
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.00076 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00058 0.00000 0.00000 0.00046 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00058 0.00000 0.00000 0.00046
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
56 57 58 59 60
|
2019-04-09 14:51:49 +02:00
|
|
|
56 7PZ 0.12210
|
|
|
|
|
57 8D 0 -0.00017 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 -0.00556 0.00001 0.00000 0.00000 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00058 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 62 63 64 65
|
|
|
|
|
61 8D-2 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00029
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00013
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00013
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 67 68 69 70
|
|
|
|
|
66 9D-2 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 72 73
|
|
|
|
|
71 10F-2 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000
|
|
|
|
|
73 10F-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 Li 1S 0.58344
|
|
|
|
|
2 2S -0.20925 0.08027
|
|
|
|
|
3 3S -0.01176 -0.00333 0.01115
|
|
|
|
|
4 4S 0.00465 0.00156 -0.00480 0.00222
|
|
|
|
|
5 5S 0.00085 0.00126 -0.00227 0.00097 0.00047
|
|
|
|
|
6 6S 0.00957 0.00252 -0.00880 0.00378 0.00179
|
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 7PZ -0.02372 -0.00029 0.01322 -0.00573 -0.00266
|
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00529 0.00046 -0.00359 0.00180 0.00071
|
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 9PZ -0.00075 0.00039 -0.00017 0.00008 0.00004
|
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00007 -0.00003 0.00001 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 11PZ -0.00407 0.00087 0.00093 -0.00040 -0.00018
|
|
|
|
|
22 12D 0 -0.00871 0.00039 0.00412 -0.00174 -0.00083
|
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00338 0.00112 -0.00349 0.00169 0.00070
|
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 -0.00020 0.00000 0.00011 -0.00005 -0.00002
|
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 -0.00318 0.00043 0.00107 -0.00041 -0.00022
|
|
|
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00610 0.00485 -0.00714 0.00016 0.00158
|
|
|
|
|
45 2S -0.01691 -0.00466 0.01382 0.00052 -0.00331
|
|
|
|
|
46 3S -0.00467 -0.00119 0.00373 0.00032 -0.00091
|
|
|
|
|
47 4S 0.00220 -0.00530 0.00508 0.00237 -0.00141
|
|
|
|
|
48 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.02479 0.01597 -0.03686 0.01717 0.00745
|
|
|
|
|
51 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.03014 0.02009 -0.04577 0.02123 0.00926
|
|
|
|
|
54 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.02173 0.01605 -0.03532 0.01645 0.00714
|
|
|
|
|
57 8D 0 0.00030 -0.00014 0.00004 -0.00002 -0.00001
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 -0.00041 -0.00108 0.00178 -0.00075 -0.00037
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 -0.00009 0.00016 -0.00019 0.00008 0.00004
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-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 0.00694
|
|
|
|
|
7 7PX 0.00000 0.00384
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00384
|
|
|
|
|
9 7PZ -0.01043 0.00000 0.00000 0.01585
|
|
|
|
|
10 8PX 0.00000 0.00328 0.00000 0.00000 0.00280
|
|
|
|
|
11 8PY 0.00000 0.00000 0.00328 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00281 0.00000 0.00000 -0.00435 0.00000
|
|
|
|
|
13 9PX 0.00000 -0.00017 0.00000 0.00000 -0.00015
|
|
|
|
|
14 9PY 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00013 0.00000 0.00000 -0.00018 0.00000
|
|
|
|
|
16 10PX 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
|
|
|
18 10PZ -0.00001 0.00000 0.00000 0.00001 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00004 0.00000 0.00000 0.00003
|
|
|
|
|
20 11PY 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
|
|
|
21 11PZ -0.00074 0.00000 0.00000 0.00116 0.00000
|
|
|
|
|
22 12D 0 -0.00325 0.00000 0.00000 0.00495 0.00000
|
|
|
|
|
23 12D+1 0.00000 0.00138 0.00000 0.00000 0.00118
|
|
|
|
|
24 12D-1 0.00000 0.00000 0.00138 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00274 0.00000 0.00000 -0.00419 0.00000
|
|
|
|
|
28 13D+1 0.00000 0.00229 0.00000 0.00000 0.00195
|
|
|
|
|
29 13D-1 0.00000 0.00000 0.00229 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 -0.00009 0.00000 0.00000 0.00013 0.00000
|
|
|
|
|
33 14D+1 0.00000 0.00003 0.00000 0.00000 0.00002
|
|
|
|
|
34 14D-1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 -0.00085 0.00000 0.00000 0.00129 0.00000
|
|
|
|
|
38 15F+1 0.00000 0.00089 0.00000 0.00000 0.00076
|
|
|
|
|
39 15F-1 0.00000 0.00000 0.00089 0.00000 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00670 0.00000 0.00000 -0.00742 0.00000
|
|
|
|
|
45 2S -0.01140 0.00000 0.00000 0.01473 0.00000
|
|
|
|
|
46 3S -0.00305 0.00000 0.00000 0.00395 0.00000
|
|
|
|
|
47 4S -0.00434 0.00000 0.00000 0.00470 0.00000
|
|
|
|
|
48 5PX 0.00000 0.02242 0.00000 0.00000 0.01912
|
|
|
|
|
49 5PY 0.00000 0.00000 0.02242 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.02897 0.00000 0.00000 -0.04379 0.00000
|
|
|
|
|
51 6PX 0.00000 0.02765 0.00000 0.00000 0.02359
|
|
|
|
|
52 6PY 0.00000 0.00000 0.02765 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.03598 0.00000 0.00000 -0.05434 0.00000
|
|
|
|
|
54 7PX 0.00000 0.02191 0.00000 0.00000 0.01869
|
|
|
|
|
55 7PY 0.00000 0.00000 0.02191 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.02776 0.00000 0.00000 -0.04192 0.00000
|
|
|
|
|
57 8D 0 -0.00003 0.00000 0.00000 0.00004 0.00000
|
|
|
|
|
58 8D+1 0.00000 -0.00005 0.00000 0.00000 -0.00005
|
|
|
|
|
59 8D-1 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 -0.00140 0.00000 0.00000 0.00208 0.00000
|
|
|
|
|
63 9D+1 0.00000 -0.00072 0.00000 0.00000 -0.00061
|
|
|
|
|
64 9D-1 0.00000 0.00000 -0.00072 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00015 0.00000 0.00000 -0.00022 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00008 0.00000 0.00000 0.00007
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
11 12 13 14 15
|
2019-04-09 14:51:49 +02:00
|
|
|
11 8PY 0.00280
|
|
|
|
|
12 8PZ 0.00000 0.00157
|
|
|
|
|
13 9PX 0.00000 0.00000 0.00001
|
|
|
|
|
14 9PY -0.00015 0.00000 0.00000 0.00001
|
|
|
|
|
15 9PZ 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
|
|
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31 32 33 34 35
|
2019-04-09 14:51:49 +02:00
|
|
|
31 13D-2 0.00000
|
|
|
|
|
32 14D 0 0.00000 0.00000
|
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000
|
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34 14D-1 0.00000 0.00000 0.00000 0.00000
|
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
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|
37 15F 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
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|
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|
38 15F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
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39 15F-1 0.00000 0.00000 0.00000 0.00001 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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44 2 F 1S 0.00000 -0.00009 0.00000 0.00000 0.00000
|
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45 2S 0.00000 0.00020 0.00000 0.00000 0.00000
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46 3S 0.00000 0.00006 0.00000 0.00000 0.00000
|
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47 4S 0.00000 0.00009 0.00000 0.00000 0.00000
|
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48 5PX 0.00000 0.00000 0.00015 0.00000 0.00000
|
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|
49 5PY 0.00000 0.00000 0.00000 0.00015 0.00000
|
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50 5PZ 0.00000 -0.00036 0.00000 0.00000 0.00000
|
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|
|
|
51 6PX 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
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|
|
52 6PY 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
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|
53 6PZ 0.00000 -0.00044 0.00000 0.00000 0.00000
|
|
|
|
|
54 7PX 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
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55 7PY 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
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|
56 7PZ 0.00000 -0.00034 0.00000 0.00000 0.00000
|
|
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|
|
57 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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58 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
59 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
62 9D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
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63 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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64 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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67 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
36 37 38 39 40
|
2019-04-09 14:51:49 +02:00
|
|
|
36 14D-2 0.00000
|
|
|
|
|
37 15F 0 0.00000 0.00013
|
|
|
|
|
38 15F+1 0.00000 0.00000 0.00021
|
|
|
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00021
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 -0.00162 0.00000 0.00000 0.00000
|
|
|
|
|
45 2S 0.00000 0.00353 0.00000 0.00000 0.00000
|
|
|
|
|
46 3S 0.00000 0.00102 0.00000 0.00000 0.00000
|
|
|
|
|
47 4S 0.00000 0.00201 0.00000 0.00000 0.00000
|
|
|
|
|
48 5PX 0.00000 0.00000 0.00521 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 0.00000 0.00521 0.00000
|
|
|
|
|
50 5PZ 0.00000 -0.00306 0.00000 0.00000 0.00000
|
|
|
|
|
51 6PX 0.00000 0.00000 0.00643 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 0.00000 0.00643 0.00000
|
|
|
|
|
53 6PZ 0.00000 -0.00383 0.00000 0.00000 0.00000
|
|
|
|
|
54 7PX 0.00000 0.00000 0.00509 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.00000 0.00509 0.00000
|
|
|
|
|
56 7PZ 0.00000 -0.00293 0.00000 0.00000 0.00000
|
|
|
|
|
57 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00017 0.00000 0.00000 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
41 42 43 44 45
|
2019-04-09 14:51:49 +02:00
|
|
|
41 15F-2 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 0.00000 0.00000 0.00000 1.00305
|
|
|
|
|
45 2S 0.00000 0.00000 0.00000 -0.12769 0.28918
|
|
|
|
|
46 3S 0.00000 0.00000 0.00000 0.00701 0.08569
|
|
|
|
|
47 4S 0.00000 0.00000 0.00000 -0.07677 0.19812
|
|
|
|
|
48 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.00000 0.00000 0.00000 -0.00338 0.00801
|
|
|
|
|
51 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.00000 0.00000 0.00000 -0.00200 0.00624
|
|
|
|
|
54 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.00000 0.00000 0.00000 -0.00396 0.00788
|
|
|
|
|
57 8D 0 0.00000 0.00000 0.00000 0.00001 -0.00009
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00000 0.00000 -0.00100 0.00282
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.00000 0.00012 -0.00033
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-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
|
|
|
46 3S 0.02753
|
|
|
|
|
47 4S 0.05935 0.13783
|
|
|
|
|
48 5PX 0.00000 0.00000 0.13076
|
|
|
|
|
49 5PY 0.00000 0.00000 0.00000 0.13076
|
|
|
|
|
50 5PZ 0.00350 0.02083 0.00000 0.00000 0.13283
|
|
|
|
|
51 6PX 0.00000 0.00000 0.16128 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 0.00000 0.16128 0.00000
|
|
|
|
|
53 6PZ 0.00326 0.02325 0.00000 0.00000 0.16421
|
|
|
|
|
54 7PX 0.00000 0.00000 0.12778 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.00000 0.12778 0.00000
|
|
|
|
|
56 7PZ 0.00338 0.02006 0.00000 0.00000 0.12735
|
|
|
|
|
57 8D 0 -0.00003 -0.00008 0.00000 0.00000 -0.00017
|
|
|
|
|
58 8D+1 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 -0.00032 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00080 0.00127 0.00000 0.00000 -0.00580
|
|
|
|
|
63 9D+1 0.00000 0.00000 -0.00418 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 -0.00418 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 -0.00009 -0.00016 0.00000 0.00000 0.00061
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00047 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00047 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
51 52 53 54 55
|
2019-04-09 14:51:49 +02:00
|
|
|
51 6PX 0.19892
|
|
|
|
|
52 6PY 0.00000 0.19892
|
|
|
|
|
53 6PZ 0.00000 0.00000 0.20303
|
|
|
|
|
54 7PX 0.15760 0.00000 0.00000 0.12487
|
|
|
|
|
55 7PY 0.00000 0.15760 0.00000 0.00000 0.12487
|
|
|
|
|
56 7PZ 0.00000 0.00000 0.15743 0.00000 0.00000
|
|
|
|
|
57 8D 0 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
|
|
|
58 8D+1 -0.00039 0.00000 0.00000 -0.00031 0.00000
|
|
|
|
|
59 8D-1 0.00000 -0.00039 0.00000 0.00000 -0.00031
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00000 -0.00721 0.00000 0.00000
|
|
|
|
|
63 9D+1 -0.00515 0.00000 0.00000 -0.00408 0.00000
|
|
|
|
|
64 9D-1 0.00000 -0.00515 0.00000 0.00000 -0.00408
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.00076 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00058 0.00000 0.00000 0.00046 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00058 0.00000 0.00000 0.00046
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
56 57 58 59 60
|
2019-04-09 14:51:49 +02:00
|
|
|
56 7PZ 0.12210
|
|
|
|
|
57 8D 0 -0.00017 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 -0.00556 0.00001 0.00000 0.00000 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00058 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 62 63 64 65
|
|
|
|
|
61 8D-2 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00029
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00013
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00013
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 67 68 69 70
|
|
|
|
|
66 9D-2 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 72 73
|
|
|
|
|
71 10F-2 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000
|
|
|
|
|
73 10F-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 Li 1S 1.16689
|
|
|
|
|
2 2S 0.33166 0.16054
|
|
|
|
|
3 3S -0.00525 0.00329 0.02230
|
|
|
|
|
4 4S 0.00104 -0.00083 -0.00809 0.00445
|
|
|
|
|
5 5S 0.00165 -0.00210 -0.00105 0.00022 0.00094
|
|
|
|
|
6 6S 0.01463 -0.00502 -0.00812 0.00185 0.00293
|
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
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|
|
45 2S 0.00000 0.00000 0.00000 -0.02582 0.57835
|
|
|
|
|
46 3S 0.00000 0.00000 0.00000 0.00746 0.12887
|
|
|
|
|
47 4S 0.00000 0.00000 0.00000 -0.02264 0.32808
|
|
|
|
|
48 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-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
|
|
|
46 3S 0.05506
|
|
|
|
|
47 4S 0.06177 0.27566
|
|
|
|
|
48 5PX 0.00000 0.00000 0.26152
|
|
|
|
|
49 5PY 0.00000 0.00000 0.00000 0.26152
|
|
|
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.26567
|
|
|
|
|
51 6PX 0.00000 0.00000 0.19210 0.00000 0.00000
|
|
|
|
|
52 6PY 0.00000 0.00000 0.00000 0.19210 0.00000
|
|
|
|
|
53 6PZ 0.00000 0.00000 0.00000 0.00000 0.19558
|
|
|
|
|
54 7PX 0.00000 0.00000 0.05044 0.00000 0.00000
|
|
|
|
|
55 7PY 0.00000 0.00000 0.00000 0.05044 0.00000
|
|
|
|
|
56 7PZ 0.00000 0.00000 0.00000 0.00000 0.05027
|
|
|
|
|
57 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
51 52 53 54 55
|
2019-04-09 14:51:49 +02:00
|
|
|
51 6PX 0.39785
|
|
|
|
|
52 6PY 0.00000 0.39785
|
|
|
|
|
53 6PZ 0.00000 0.00000 0.40607
|
|
|
|
|
54 7PX 0.20200 0.00000 0.00000 0.24973
|
|
|
|
|
55 7PY 0.00000 0.20200 0.00000 0.00000 0.24973
|
|
|
|
|
56 7PZ 0.00000 0.00000 0.20177 0.00000 0.00000
|
|
|
|
|
57 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
2019-04-01 12:09:35 +02:00
|
|
|
56 57 58 59 60
|
2019-04-09 14:51:49 +02:00
|
|
|
56 7PZ 0.24420
|
|
|
|
|
57 8D 0 0.00000 0.00000
|
|
|
|
|
58 8D+1 0.00000 0.00000 0.00000
|
|
|
|
|
59 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 62 63 64 65
|
|
|
|
|
61 8D-2 0.00000
|
|
|
|
|
62 9D 0 0.00000 0.00058
|
|
|
|
|
63 9D+1 0.00000 0.00000 0.00027
|
|
|
|
|
64 9D-1 0.00000 0.00000 0.00000 0.00027
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 67 68 69 70
|
|
|
|
|
66 9D-2 0.00000
|
|
|
|
|
67 10F 0 0.00000 0.00001
|
|
|
|
|
68 10F+1 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 72 73
|
|
|
|
|
71 10F-2 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000
|
|
|
|
|
73 10F-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 Li 1S 1.50200 0.75100 0.75100 0.00000
|
|
|
|
|
2 2S 0.50567 0.25284 0.25284 0.00000
|
|
|
|
|
3 3S 0.04511 0.02256 0.02256 0.00000
|
|
|
|
|
4 4S -0.00436 -0.00218 -0.00218 0.00000
|
|
|
|
|
5 5S -0.00047 -0.00024 -0.00024 0.00000
|
|
|
|
|
6 6S -0.00789 -0.00395 -0.00395 0.00000
|
|
|
|
|
7 7PX 0.03543 0.01771 0.01771 0.00000
|
|
|
|
|
8 7PY 0.03543 0.01771 0.01771 0.00000
|
|
|
|
|
9 7PZ 0.09861 0.04930 0.04930 0.00000
|
|
|
|
|
10 8PX 0.02723 0.01362 0.01362 0.00000
|
|
|
|
|
11 8PY 0.02723 0.01362 0.01362 0.00000
|
|
|
|
|
12 8PZ 0.00898 0.00449 0.00449 0.00000
|
|
|
|
|
13 9PX -0.00072 -0.00036 -0.00036 0.00000
|
|
|
|
|
14 9PY -0.00072 -0.00036 -0.00036 0.00000
|
|
|
|
|
15 9PZ 0.00022 0.00011 0.00011 0.00000
|
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00006 0.00003 0.00003 0.00000
|
|
|
|
|
20 11PY 0.00006 0.00003 0.00003 0.00000
|
|
|
|
|
21 11PZ 0.00222 0.00111 0.00111 0.00000
|
|
|
|
|
22 12D 0 0.01472 0.00736 0.00736 0.00000
|
|
|
|
|
23 12D+1 0.01744 0.00872 0.00872 0.00000
|
|
|
|
|
24 12D-1 0.01744 0.00872 0.00872 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.01603 0.00802 0.00802 0.00000
|
|
|
|
|
28 13D+1 0.02369 0.01185 0.01185 0.00000
|
|
|
|
|
29 13D-1 0.02369 0.01185 0.01185 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.00002 0.00001 0.00001 0.00000
|
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15F 0 0.00317 0.00159 0.00159 0.00000
|
|
|
|
|
38 15F+1 0.01148 0.00574 0.00574 0.00000
|
|
|
|
|
39 15F-1 0.01148 0.00574 0.00574 0.00000
|
|
|
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 2 F 1S 1.96285 0.98142 0.98142 0.00000
|
|
|
|
|
45 2S 1.04000 0.52000 0.52000 0.00000
|
|
|
|
|
46 3S 0.25803 0.12902 0.12902 0.00000
|
|
|
|
|
47 4S 0.66768 0.33384 0.33384 0.00000
|
|
|
|
|
48 5PX 0.50932 0.25466 0.25466 0.00000
|
|
|
|
|
49 5PY 0.50932 0.25466 0.25466 0.00000
|
|
|
|
|
50 5PZ 0.51893 0.25947 0.25947 0.00000
|
|
|
|
|
51 6PX 0.81855 0.40928 0.40928 0.00000
|
|
|
|
|
52 6PY 0.81855 0.40928 0.40928 0.00000
|
|
|
|
|
53 6PZ 0.83580 0.41790 0.41790 0.00000
|
|
|
|
|
54 7PX 0.55685 0.27842 0.27842 0.00000
|
|
|
|
|
55 7PY 0.55685 0.27842 0.27842 0.00000
|
|
|
|
|
56 7PZ 0.53176 0.26588 0.26588 0.00000
|
|
|
|
|
57 8D 0 0.00001 0.00001 0.00001 0.00000
|
|
|
|
|
58 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
|
|
|
59 8D-1 0.00002 0.00001 0.00001 0.00000
|
|
|
|
|
60 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 9D 0 0.00088 0.00044 0.00044 0.00000
|
|
|
|
|
63 9D+1 0.00063 0.00032 0.00032 0.00000
|
|
|
|
|
64 9D-1 0.00063 0.00032 0.00032 0.00000
|
|
|
|
|
65 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
67 10F 0 0.00001 0.00001 0.00001 0.00000
|
|
|
|
|
68 10F+1 0.00001 0.00000 0.00000 0.00000
|
|
|
|
|
69 10F-1 0.00001 0.00000 0.00000 0.00000
|
|
|
|
|
70 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 10F-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 Li 2.105915 0.307366
|
|
|
|
|
2 F 0.307366 9.279353
|
2019-04-01 12:09:35 +02:00
|
|
|
Atomic-Atomic Spin Densities.
|
|
|
|
|
1 2
|
|
|
|
|
1 Li 0.000000 0.000000
|
|
|
|
|
2 F 0.000000 0.000000
|
|
|
|
|
Mulliken charges and spin densities:
|
|
|
|
|
1 2
|
2019-04-09 14:51:49 +02:00
|
|
|
1 Li 0.586719 0.000000
|
|
|
|
|
2 F -0.586719 0.000000
|
2019-04-01 12:09:35 +02:00
|
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
|
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
|
|
|
1 2
|
2019-04-09 14:51:49 +02:00
|
|
|
1 Li 0.586719 0.000000
|
|
|
|
|
2 F -0.586719 0.000000
|
|
|
|
|
Electronic spatial extent (au): <R**2>= 30.5639
|
2019-04-01 12:09:35 +02:00
|
|
|
Charge= 0.0000 electrons
|
|
|
|
|
Dipole moment (field-independent basis, Debye):
|
2019-04-09 14:51:49 +02:00
|
|
|
X= 0.0000 Y= 0.0000 Z= -6.4035 Tot= 6.4035
|
2019-04-01 12:09:35 +02:00
|
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
2019-04-09 14:51:49 +02:00
|
|
|
XX= -7.0490 YY= -7.0490 ZZ= -0.5898
|
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= -2.1531 YY= -2.1531 ZZ= 4.3061
|
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):
|
2019-04-09 14:51:49 +02:00
|
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -12.4352 XYY= 0.0000
|
|
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XXY= 0.0000 XXZ= -1.5502 XZZ= 0.0000 YZZ= 0.0000
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YYZ= -1.5502 XYZ= 0.0000
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2019-04-01 12:09:35 +02:00
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Hexadecapole moment (field-independent basis, Debye-Ang**3):
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2019-04-09 14:51:49 +02:00
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XXXX= -6.1378 YYYY= -6.1378 ZZZZ= -4.7469 XXXY= 0.0000
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2019-04-01 12:09:35 +02:00
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XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
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2019-04-09 14:51:49 +02:00
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ZZZY= 0.0000 XXYY= -2.0459 XXZZ= -3.2001 YYZZ= -3.2001
|
2019-04-01 12:09:35 +02:00
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XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
2019-04-09 14:51:49 +02:00
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N-N= 9.137774610674D+00 E-N=-2.764431615908D+02 KE= 1.069466249427D+02
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Symmetry A1 KE= 9.545050887456D+01
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Symmetry A2 KE= 6.280992008110D-52
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Symmetry B1 KE= 5.748058034062D+00
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Symmetry B2 KE= 5.748058034063D+00
|
2019-04-01 12:09:35 +02:00
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|
Orbital energies and kinetic energies (alpha):
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1 2
|
2019-04-09 14:51:49 +02:00
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1 O -26.111696 37.241870
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2 O -2.435087 3.589334
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3 O -1.377416 3.887493
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4 O -0.498261 3.006558
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5 O -0.474004 2.874029
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6 O -0.474004 2.874029
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7 V -0.003414 0.091020
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8 V 0.038552 0.070749
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9 V 0.038552 0.070749
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10 V 0.064373 0.091222
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11 V 0.130231 0.255585
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12 V 0.138053 0.245747
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13 V 0.138053 0.245747
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14 V 0.200946 0.353551
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15 V 0.228358 0.257284
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16 V 0.228358 0.257284
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17 V 0.279010 0.467615
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18 V 0.279010 0.467615
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19 V 0.336674 0.572750
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20 V 0.458142 0.743872
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21 V 0.458142 0.743872
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22 V 0.543596 1.021175
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23 V 0.719307 0.841762
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24 V 0.719307 0.841762
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|
25 V 0.721880 0.845330
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|
26 V 0.721880 0.845330
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|
27 V 0.754370 0.966323
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|
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|
|
28 V 0.754514 0.823055
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|
29 V 0.754514 0.823055
|
|
|
|
|
30 V 0.771798 0.836753
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|
|
31 V 0.771798 0.836753
|
|
|
|
|
32 V 0.803038 1.411945
|
|
|
|
|
33 V 0.925824 1.280198
|
|
|
|
|
34 V 0.925824 1.280198
|
|
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|
|
35 V 1.224067 2.324853
|
|
|
|
|
36 V 1.319189 2.476428
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|
37 V 1.319189 2.476428
|
|
|
|
|
38 V 1.398082 2.785328
|
|
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|
39 V 2.114846 3.743303
|
|
|
|
|
40 V 2.518340 3.094222
|
|
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|
|
41 V 2.518340 3.094222
|
|
|
|
|
42 V 2.732492 3.442126
|
|
|
|
|
43 V 2.732492 3.442126
|
|
|
|
|
44 V 2.990202 4.348977
|
|
|
|
|
45 V 3.516779 4.993939
|
|
|
|
|
46 V 3.516779 4.993939
|
|
|
|
|
47 V 3.586994 5.524792
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|
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|
48 V 4.163503 6.034804
|
|
|
|
|
49 V 5.413434 12.154687
|
|
|
|
|
50 V 5.413434 12.154687
|
|
|
|
|
51 V 5.531902 12.171388
|
|
|
|
|
52 V 7.548629 8.640376
|
|
|
|
|
53 V 7.548629 8.640376
|
|
|
|
|
54 V 7.558431 8.628815
|
|
|
|
|
55 V 7.558431 8.628815
|
|
|
|
|
56 V 7.559295 8.640880
|
|
|
|
|
57 V 7.559295 8.640880
|
|
|
|
|
58 V 7.570768 8.716040
|
|
|
|
|
59 V 9.092505 12.493101
|
|
|
|
|
60 V 9.092505 12.493101
|
|
|
|
|
61 V 9.201584 13.115238
|
|
|
|
|
62 V 9.258759 12.655641
|
|
|
|
|
63 V 9.258759 12.655641
|
|
|
|
|
64 V 11.972685 35.358346
|
|
|
|
|
65 V 14.897594 17.217066
|
|
|
|
|
66 V 14.897594 17.217066
|
|
|
|
|
67 V 14.903246 17.219411
|
|
|
|
|
68 V 14.903246 17.219411
|
|
|
|
|
69 V 14.962872 17.436736
|
|
|
|
|
70 V 15.994708 26.760548
|
|
|
|
|
71 V 18.290916 22.940790
|
|
|
|
|
72 V 18.290916 22.940790
|
|
|
|
|
73 V 18.652764 23.434608
|
|
|
|
|
Total kinetic energy from orbitals= 1.069466249427D+02
|
2019-04-01 12:09:35 +02:00
|
|
|
Isotropic Fermi Contact Couplings
|
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
|
|
|
1 Li(7) 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
2 F(19) 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 Li(7) 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 F(19) 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 11:56:57 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)-RW\Gen\F1Li1\LOOS\09-Apr-2019\0\\#p
|
|
|
|
|
ROCCSD(T,Window=(2,0)) GEN pop=full gfprint\\G2\\0,1\Li\F,1,1.5635956
|
|
|
|
|
5\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9809618\MP2=-107.297830
|
|
|
|
|
2\MP3=-107.2947646\PUHF=-106.9809618\PMP2-0=-107.2978302\MP4SDQ=-107.3
|
|
|
|
|
006392\CCSD=-107.2991019\CCSD(T)=-107.3069645\RMSD=1.734e-09\PG=C*V [C
|
|
|
|
|
*(Li1F1)]\\@
|
2019-04-01 12:09:35 +02:00
|
|
|
|
|
|
|
|
|
2019-04-09 14:51:49 +02:00
|
|
|
I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND.
|
|
|
|
|
-- LINUS OF PEANUTS
|
|
|
|
|
Job cpu time: 0 days 0 hours 1 minutes 55.1 seconds.
|
|
|
|
|
File lengths (MBytes): RWF= 121 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
|
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:56:57 2019.
|
