5507 lines
362 KiB
Plaintext
5507 lines
362 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Li2.inp
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Output=Li2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128978.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128979.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 07:45:25 2019, MaxMem= 13421772800 cpu: 2.1
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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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Li 1 R
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Variables:
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R 2.72128
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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 7
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AtmWgt= 7.0160045 7.0160045
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= -4.0100000 -4.0100000
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NMagM= 3.2564240 3.2564240
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AtZNuc= 3.0000000 3.0000000
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Leave Link 101 at Fri Apr 5 07:45:25 2019, MaxMem= 13421772800 cpu: 1.2
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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 3 0 0.000000 0.000000 2.721280
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---------------------------------------------------------------------
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Stoichiometry Li2
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Framework group D*H[C*(Li.Li)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 3 0 0.000000 0.000000 1.360640
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2 3 0 0.000000 0.000000 -1.360640
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897
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Leave Link 202 at Fri Apr 5 07:45:25 2019, MaxMem= 13421772800 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 64 were deleted.
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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 2.571236842617
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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 2.571236842617
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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
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Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617
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0.7509000000D-01 0.1000000000D+01
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Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617
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0.2832000000D-01 0.1000000000D+01
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Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.571236842617
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0.7594920000D-02 0.1000000000D+01
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Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 2.571236842617
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0.3266000000D+01 0.3554468856D-01
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0.6511000000D+00 0.1957964548D+00
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0.1696000000D+00 0.8639954123D+00
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Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 2.571236842617
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0.5578000000D-01 0.1000000000D+01
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Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.571236842617
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0.2050000000D-01 0.1000000000D+01
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Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.571236842617
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0.9101490000D-02 0.1000000000D+01
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Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.571236842617
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0.1874000000D+00 0.1000000000D+01
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Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.571236842617
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0.8010000000D-01 0.1000000000D+01
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Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 2.571236842617
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0.3676776000D-01 0.1000000000D+01
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Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 2.571236842617
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0.1829000000D+00 0.1000000000D+01
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Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 2.571236842617
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0.8078950000D-01 0.1000000000D+01
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Atom Li2 Shell 15 S 8 bf 47 - 47 0.000000000000 0.000000000000 -2.571236842617
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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 Li2 Shell 16 S 7 bf 48 - 48 0.000000000000 0.000000000000 -2.571236842617
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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
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Atom Li2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.571236842617
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0.7509000000D-01 0.1000000000D+01
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Atom Li2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.571236842617
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0.2832000000D-01 0.1000000000D+01
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Atom Li2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -2.571236842617
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0.7594920000D-02 0.1000000000D+01
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Atom Li2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -2.571236842617
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0.3266000000D+01 0.3554468856D-01
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0.6511000000D+00 0.1957964548D+00
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0.1696000000D+00 0.8639954123D+00
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Atom Li2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -2.571236842617
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0.5578000000D-01 0.1000000000D+01
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Atom Li2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -2.571236842617
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0.2050000000D-01 0.1000000000D+01
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Atom Li2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -2.571236842617
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0.9101490000D-02 0.1000000000D+01
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Atom Li2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -2.571236842617
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0.1874000000D+00 0.1000000000D+01
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Atom Li2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -2.571236842617
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0.8010000000D-01 0.1000000000D+01
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Atom Li2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -2.571236842617
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0.3676776000D-01 0.1000000000D+01
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Atom Li2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -2.571236842617
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0.1829000000D+00 0.1000000000D+01
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Atom Li2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -2.571236842617
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0.8078950000D-01 0.1000000000D+01
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There are 24 symmetry adapted cartesian basis functions of AG symmetry.
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There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 13 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 13 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 5 symmetry adapted cartesian basis functions of AU symmetry.
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There are 24 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 13 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 13 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 19 symmetry adapted basis functions of AG symmetry.
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There are 5 symmetry adapted basis functions of B1G symmetry.
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There are 11 symmetry adapted basis functions of B2G symmetry.
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There are 11 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 19 symmetry adapted basis functions of B1U symmetry.
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There are 11 symmetry adapted basis functions of B2U symmetry.
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There are 11 symmetry adapted basis functions of B3U symmetry.
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92 basis functions, 148 primitive gaussians, 110 cartesian basis functions
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3 alpha electrons 3 beta electrons
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nuclear repulsion energy 1.7501304918 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 07:45:26 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 92 RedAO= T EigKep= 7.86D-05 NBF= 19 5 11 11 5 19 11 11
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NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 11 11 5 19 11 11
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Leave Link 302 at Fri Apr 5 07:45:26 2019, MaxMem= 13421772800 cpu: 4.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 07:45:26 2019, MaxMem= 13421772800 cpu: 0.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 7.59D-03 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -14.8431476837697
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGG) (SGU) (SGG)
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Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU)
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(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG)
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(SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU)
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(DLTU) (DLTU) (PIG) (PIG) (PIG) (PIG) (SGU) (SGG)
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(DLTG) (DLTG) (SGU) (PHIU) (PHIU) (PIU) (PIU)
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(SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PHIG) (PHIG)
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(SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIG) (PIG)
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(DLTU) (DLTU) (PIU) (PIU) (SGU) (SGU) (PIG) (PIG)
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(SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU)
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(DLTG) (DLTG) (PIG) (PIG) (PHIU) (PHIU) (SGU)
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(PHIG) (PHIG) (SGG) (PIU) (PIU) (DLTU) (DLTU)
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(SGU) (PIG) (PIG) (SGG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Fri Apr 5 07:45:26 2019, MaxMem= 13421772800 cpu: 4.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11200853.
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IVT= 58590 IEndB= 58590 NGot= 13421772800 MDV= 13419359273
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LenX= 13419359273 LenY= 13419346732
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -14.8550395053580
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DIIS: error= 2.19D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -14.8550395053580 IErMin= 1 ErrMin= 2.19D-02
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ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-02 BMatP= 1.38D-02
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IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
|
|
Gap= 0.195 Goal= None Shift= 0.000
|
|
GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=5.17D-03 MaxDP=1.05D-01 OVMax= 1.07D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -14.8622615940345 Delta-E= -0.007222088676 Rises=F Damp=T
|
|
DIIS: error= 1.15D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -14.8622615940345 IErMin= 2 ErrMin= 1.15D-02
|
|
ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-03 BMatP= 1.38D-02
|
|
IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01
|
|
Coeff-Com: -0.117D+01 0.217D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.104D+01 0.204D+01
|
|
Gap= 0.180 Goal= None Shift= 0.000
|
|
RMSDP=3.42D-03 MaxDP=6.85D-02 DE=-7.22D-03 OVMax= 3.24D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -14.8715364332640 Delta-E= -0.009274839229 Rises=F Damp=F
|
|
DIIS: error= 1.01D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -14.8715364332640 IErMin= 3 ErrMin= 1.01D-03
|
|
ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 4.12D-03
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
|
|
Coeff-Com: 0.653D+00-0.122D+01 0.157D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.646D+00-0.121D+01 0.156D+01
|
|
Gap= 0.183 Goal= None Shift= 0.000
|
|
RMSDP=2.93D-04 MaxDP=5.89D-03 DE=-9.27D-03 OVMax= 1.57D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -14.8716408884254 Delta-E= -0.000104455161 Rises=F Damp=F
|
|
DIIS: error= 1.26D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -14.8716408884254 IErMin= 4 ErrMin= 1.26D-04
|
|
ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 1.86D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
|
|
Coeff-Com: -0.120D+00 0.227D+00-0.355D+00 0.125D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.120D+00 0.226D+00-0.355D+00 0.125D+01
|
|
Gap= 0.184 Goal= None Shift= 0.000
|
|
RMSDP=1.93D-05 MaxDP=4.09D-04 DE=-1.04D-04 OVMax= 1.85D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -14.8716426826364 Delta-E= -0.000001794211 Rises=F Damp=F
|
|
DIIS: error= 3.82D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -14.8716426826364 IErMin= 5 ErrMin= 3.82D-05
|
|
ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.39D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.375D-01-0.712D-01 0.119D+00-0.584D+00 0.150D+01
|
|
Coeff: 0.375D-01-0.712D-01 0.119D+00-0.584D+00 0.150D+01
|
|
Gap= 0.184 Goal= None Shift= 0.000
|
|
RMSDP=7.17D-06 MaxDP=2.24D-04 DE=-1.79D-06 OVMax= 6.35D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -14.8716428379421 Delta-E= -0.000000155306 Rises=F Damp=F
|
|
DIIS: error= 4.25D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -14.8716428379421 IErMin= 6 ErrMin= 4.25D-06
|
|
ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 1.26D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.678D-02 0.129D-01-0.227D-01 0.100D+00-0.348D+00 0.126D+01
|
|
Coeff: -0.678D-02 0.129D-01-0.227D-01 0.100D+00-0.348D+00 0.126D+01
|
|
Gap= 0.184 Goal= None Shift= 0.000
|
|
RMSDP=1.05D-06 MaxDP=1.89D-05 DE=-1.55D-07 OVMax= 1.08D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -14.8716428416843 Delta-E= -0.000000003742 Rises=F Damp=F
|
|
DIIS: error= 9.45D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -14.8716428416843 IErMin= 7 ErrMin= 9.45D-07
|
|
ErrMax= 9.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-12 BMatP= 2.82D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.393D-03-0.767D-03 0.201D-02-0.606D-02 0.515D-01-0.432D+00
|
|
Coeff-Com: 0.139D+01
|
|
Coeff: 0.393D-03-0.767D-03 0.201D-02-0.606D-02 0.515D-01-0.432D+00
|
|
Coeff: 0.139D+01
|
|
Gap= 0.184 Goal= None Shift= 0.000
|
|
RMSDP=3.58D-07 MaxDP=8.55D-06 DE=-3.74D-09 OVMax= 1.99D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -14.8716428418007 Delta-E= -0.000000000116 Rises=F Damp=F
|
|
DIIS: error= 3.06D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -14.8716428418007 IErMin= 8 ErrMin= 3.06D-08
|
|
ErrMax= 3.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-14 BMatP= 8.99D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.588D-04 0.115D-03-0.321D-03 0.810D-03-0.828D-02 0.756D-01
|
|
Coeff-Com: -0.262D+00 0.119D+01
|
|
Coeff: -0.588D-04 0.115D-03-0.321D-03 0.810D-03-0.828D-02 0.756D-01
|
|
Coeff: -0.262D+00 0.119D+01
|
|
Gap= 0.184 Goal= None Shift= 0.000
|
|
RMSDP=3.27D-08 MaxDP=5.08D-07 DE=-1.16D-10 OVMax= 8.68D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -14.8716428418010 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 7.45D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -14.8716428418010 IErMin= 9 ErrMin= 7.45D-09
|
|
ErrMax= 7.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-16 BMatP= 3.00D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.382D-05 0.668D-05 0.964D-05 0.635D-04 0.824D-03-0.112D-01
|
|
Coeff-Com: 0.415D-01-0.296D+00 0.126D+01
|
|
Coeff: -0.382D-05 0.668D-05 0.964D-05 0.635D-04 0.824D-03-0.112D-01
|
|
Coeff: 0.415D-01-0.296D+00 0.126D+01
|
|
Gap= 0.184 Goal= None Shift= 0.000
|
|
RMSDP=4.73D-09 MaxDP=7.66D-08 DE=-2.74D-13 OVMax= 1.61D-07
|
|
|
|
SCF Done: E(ROHF) = -14.8716428418 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.47D-08 -V/T= 1.9994
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.488019467016D+01 PE=-3.794482930128D+01 EE= 6.442861297481D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 07:45:27 2019, MaxMem= 13421772800 cpu: 17.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 7.59D-03 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 6.22D-04
|
|
Largest core mixing into a valence orbital is 2.62D-04
|
|
Largest valence mixing into a core orbital is 6.22D-04
|
|
Largest core mixing into a valence orbital is 2.62D-04
|
|
Range of M.O.s used for correlation: 3 92
|
|
NBasis= 92 NAE= 3 NBE= 3 NFC= 2 NFV= 0
|
|
NROrb= 90 NOA= 1 NOB= 1 NVA= 89 NVB= 89
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.43581240D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.43581240D+02
|
|
|
|
Singles contribution to E2= -0.1057580581D-15
|
|
Leave Link 801 at Fri Apr 5 07:45:27 2019, MaxMem= 13421772800 cpu: 8.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 1 LenV= 13421356522
|
|
LASXX= 46404 LTotXX= 46404 LenRXX= 94974
|
|
LTotAB= 48570 MaxLAS= 303660 LenRXY= 0
|
|
NonZer= 141378 LenScr= 720896 LnRSAI= 303660
|
|
LnScr1= 786432 LExtra= 0 Total= 1905962
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 1.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 1 LenV= 13421356522
|
|
LASXX= 46404 LTotXX= 46404 LenRXX= 93792
|
|
LTotAB= 47388 MaxLAS= 303660 LenRXY= 0
|
|
NonZer= 140196 LenScr= 720896 LnRSAI= 303660
|
|
LnScr1= 786432 LExtra= 0 Total= 1904780
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
alpha-beta T2 = 0.3382184120D-01 E2= -0.2129875561D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1016770299D+01
|
|
E2 = -0.2129875561D-01 EUMP2 = -0.14892941597414D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.14871642842D+02 E(PMP2)= -0.14892941597D+02
|
|
Leave Link 804 at Fri Apr 5 07:45:28 2019, MaxMem= 13421772800 cpu: 7.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11107983.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
MP4(R+Q)= 0.60693838D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.4352548D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0206019594
|
|
E3= -0.53490207D-02 EROMP3= -0.14898290618D+02
|
|
E4(SDQ)= -0.26073416D-02 ROMP4(SDQ)= -0.14900897960D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20578392E-01 E(Corr)= -14.892221234
|
|
NORM(A)= 0.10155481D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.3136332D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0209462940
|
|
DE(Corr)= -0.25749733E-01 E(CORR)= -14.897392575 Delta=-5.17D-03
|
|
NORM(A)= 0.10162177D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.0929199D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0231727650
|
|
DE(Corr)= -0.25941073E-01 E(CORR)= -14.897583915 Delta=-1.91D-04
|
|
NORM(A)= 0.10211190D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.7067443D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0041864318
|
|
DE(Corr)= -0.27108236E-01 E(CORR)= -14.898751078 Delta=-1.17D-03
|
|
NORM(A)= 0.10134622D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.6826280D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0258389257
|
|
DE(Corr)= -0.16091989E-01 E(CORR)= -14.887734830 Delta= 1.10D-02
|
|
NORM(A)= 0.10288281D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.9465897D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0321076559
|
|
DE(Corr)= -0.28602059E-01 E(CORR)= -14.900244901 Delta=-1.25D-02
|
|
NORM(A)= 0.10524817D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.2149268D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0315257800
|
|
DE(Corr)= -0.31903351E-01 E(CORR)= -14.903546192 Delta=-3.30D-03
|
|
NORM(A)= 0.10497763D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.2489944D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0317144775
|
|
DE(Corr)= -0.31608787E-01 E(CORR)= -14.903251629 Delta= 2.95D-04
|
|
NORM(A)= 0.10506430D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.9176710D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0317112582
|
|
DE(Corr)= -0.31706656E-01 E(CORR)= -14.903349498 Delta=-9.79D-05
|
|
NORM(A)= 0.10506256D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.1369653D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0316994518
|
|
DE(Corr)= -0.31705743E-01 E(CORR)= -14.903348585 Delta= 9.13D-07
|
|
NORM(A)= 0.10505669D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.5587623D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0316992526
|
|
DE(Corr)= -0.31699345E-01 E(CORR)= -14.903342187 Delta= 6.40D-06
|
|
NORM(A)= 0.10505660D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.5914446D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0316994343
|
|
DE(Corr)= -0.31699382E-01 E(CORR)= -14.903342224 Delta=-3.70D-08
|
|
NORM(A)= 0.10505666D+01
|
|
CI/CC converged in 12 iterations to DelEn=-3.70D-08 Conv= 1.00D-07 ErrA1= 5.59D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.32D-02
|
|
Time for triples= 0.04 seconds.
|
|
T4(CCSD)= 0.00000000D+00
|
|
T5(CCSD)= 0.00000000D+00
|
|
CCSD(T)= -0.14903342224D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 07:45:33 2019, MaxMem= 13421772800 cpu: 130.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG)
|
|
Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG)
|
|
(SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG)
|
|
(DLTG) (SGG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU)
|
|
(PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG)
|
|
(SGU) (DLTG) (DLTG) (PHIU) (PHIU) (PIU) (PIU)
|
|
(DLTU) (DLTU) (SGG) (DLTG) (DLTG) (PHIG) (PHIG)
|
|
(SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU)
|
|
(SGU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU)
|
|
(SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU)
|
|
(PIG) (PIG) (DLTG) (DLTG) (PHIU) (PHIU) (SGU)
|
|
(PHIG) (PHIG) (SGG) (PIU) (PIU) (DLTU) (DLTU)
|
|
(SGU) (PIG) (PIG) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -2.45439 -2.45412 -0.18095
|
|
Alpha virt. eigenvalues -- 0.00259 0.01264 0.01532 0.01532 0.01927
|
|
Alpha virt. eigenvalues -- 0.02546 0.02546 0.03434 0.04498 0.04588
|
|
Alpha virt. eigenvalues -- 0.04588 0.05250 0.07348 0.07348 0.10349
|
|
Alpha virt. eigenvalues -- 0.10461 0.10461 0.12379 0.12616 0.12616
|
|
Alpha virt. eigenvalues -- 0.13072 0.13243 0.13498 0.13498 0.14721
|
|
Alpha virt. eigenvalues -- 0.14721 0.15012 0.15012 0.21601 0.21601
|
|
Alpha virt. eigenvalues -- 0.22197 0.24899 0.30441 0.31068 0.31068
|
|
Alpha virt. eigenvalues -- 0.31354 0.31354 0.32275 0.32275 0.35120
|
|
Alpha virt. eigenvalues -- 0.35120 0.35580 0.35588 0.35588 0.37211
|
|
Alpha virt. eigenvalues -- 0.37211 0.37456 0.38870 0.38870 0.41032
|
|
Alpha virt. eigenvalues -- 0.41032 0.42307 0.46329 0.46329 0.50166
|
|
Alpha virt. eigenvalues -- 0.50396 0.50396 0.55113 0.55113 0.59749
|
|
Alpha virt. eigenvalues -- 0.59749 0.61624 0.79109 0.79514 0.79514
|
|
Alpha virt. eigenvalues -- 0.81171 0.81420 0.81420 0.84898 0.84898
|
|
Alpha virt. eigenvalues -- 0.89785 0.89785 0.91030 0.91030 0.92894
|
|
Alpha virt. eigenvalues -- 0.92894 0.94730 0.98623 0.98623 1.01356
|
|
Alpha virt. eigenvalues -- 1.02041 1.02041 1.10254 1.10254 1.18666
|
|
Alpha virt. eigenvalues -- 1.24771 1.24771 2.96409 3.40212
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--V (SGG)--V
|
|
Eigenvalues -- -2.45439 -2.45412 -0.18095 0.00259 0.01264
|
|
1 1 Li 1S 0.53741 0.53724 -0.08725 -0.03592 0.01276
|
|
2 2S -0.19891 -0.20026 0.11547 0.04840 -0.01902
|
|
3 3S -0.00944 0.00293 0.31179 0.09434 -0.19640
|
|
4 4S 0.00563 0.01838 0.26893 -0.13087 -0.32101
|
|
5 5S -0.00001 -0.00871 0.00990 5.59006 0.77928
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00637 0.00559 -0.06315 0.03295 0.03232
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00810 -0.00729 -0.05149 0.14208 0.07755
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00373 -0.00580 -0.00459 0.33530 -0.56772
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00080 0.00318 -0.00425 -1.09672 1.07232
|
|
18 10D 0 -0.00058 -0.00229 0.00555 0.00299 0.00277
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00481 0.00072 -0.00088 -0.01601 -0.00872
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00406 0.00216 -0.00775 0.00609 0.21666
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00039 0.00166 -0.00130 0.00038 0.00687
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00305 -0.00087 0.00432 0.00105 -0.03239
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.53741 -0.53724 -0.08725 0.03592 0.01276
|
|
48 2S -0.19891 0.20026 0.11547 -0.04840 -0.01902
|
|
49 3S -0.00944 -0.00293 0.31179 -0.09434 -0.19640
|
|
50 4S 0.00563 -0.01838 0.26893 0.13087 -0.32101
|
|
51 5S -0.00001 0.00871 0.00990 -5.59006 0.77928
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00637 0.00559 0.06315 0.03295 -0.03232
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00810 -0.00729 0.05149 0.14208 -0.07755
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00373 -0.00580 0.00459 0.33530 0.56772
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ -0.00080 0.00318 0.00425 -1.09672 -1.07232
|
|
64 10D 0 -0.00058 0.00229 0.00555 -0.00299 0.00277
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00481 -0.00072 -0.00088 0.01601 -0.00872
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00406 -0.00216 -0.00775 -0.00609 0.21666
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00039 0.00166 0.00130 0.00038 -0.00687
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00305 -0.00087 -0.00432 0.00105 0.03239
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.01532 0.01532 0.01927 0.02546 0.02546
|
|
1 1 Li 1S 0.00000 0.00000 0.02596 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.04024 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.15006 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -3.65617 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 31.37817 0.00000 0.00000
|
|
6 6PX 0.00000 0.02811 0.00000 0.00000 0.00356
|
|
7 6PY 0.02811 0.00000 0.00000 0.00356 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.02719 0.00000 0.00000
|
|
9 7PX 0.00000 0.14457 0.00000 0.00000 0.01294
|
|
10 7PY 0.14457 0.00000 0.00000 0.01294 0.00000
|
|
11 7PZ 0.00000 0.00000 0.51280 0.00000 0.00000
|
|
12 8PX 0.00000 -0.19905 0.00000 0.00000 -1.23873
|
|
13 8PY -0.19905 0.00000 0.00000 -1.23873 0.00000
|
|
14 8PZ 0.00000 0.00000 2.22485 0.00000 0.00000
|
|
15 9PX 0.00000 0.61064 0.00000 0.00000 2.92228
|
|
16 9PY 0.61064 0.00000 0.00000 2.92228 0.00000
|
|
17 9PZ 0.00000 0.00000 -8.23212 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00316 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.00253 0.00000 0.00000 0.00851
|
|
20 10D-1 -0.00253 0.00000 0.00000 0.00851 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.09642 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00467 0.00000 0.00000 -0.04851
|
|
25 11D-1 0.00467 0.00000 0.00000 -0.04851 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.24433 0.00000 0.00000
|
|
29 12D+1 0.00000 0.01197 0.00000 0.00000 0.30788
|
|
30 12D-1 0.01197 0.00000 0.00000 0.30788 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00057 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00285 0.00000 0.00000 0.00962
|
|
35 13F-1 0.00285 0.00000 0.00000 0.00962 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.02542 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.01056 0.00000 0.00000 -0.01769
|
|
42 14F-1 -0.01056 0.00000 0.00000 -0.01769 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 -0.02596 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.04024 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.15006 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 3.65617 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -31.37817 0.00000 0.00000
|
|
52 6PX 0.00000 0.02811 0.00000 0.00000 -0.00356
|
|
53 6PY 0.02811 0.00000 0.00000 -0.00356 0.00000
|
|
54 6PZ 0.00000 0.00000 -0.02719 0.00000 0.00000
|
|
55 7PX 0.00000 0.14457 0.00000 0.00000 -0.01294
|
|
56 7PY 0.14457 0.00000 0.00000 -0.01294 0.00000
|
|
57 7PZ 0.00000 0.00000 0.51280 0.00000 0.00000
|
|
58 8PX 0.00000 -0.19905 0.00000 0.00000 1.23873
|
|
59 8PY -0.19905 0.00000 0.00000 1.23873 0.00000
|
|
60 8PZ 0.00000 0.00000 2.22485 0.00000 0.00000
|
|
61 9PX 0.00000 0.61064 0.00000 0.00000 -2.92228
|
|
62 9PY 0.61064 0.00000 0.00000 -2.92228 0.00000
|
|
63 9PZ 0.00000 0.00000 -8.23212 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00316 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00253 0.00000 0.00000 0.00851
|
|
66 10D-1 0.00253 0.00000 0.00000 0.00851 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.09642 0.00000 0.00000
|
|
70 11D+1 0.00000 -0.00467 0.00000 0.00000 -0.04851
|
|
71 11D-1 -0.00467 0.00000 0.00000 -0.04851 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.24433 0.00000 0.00000
|
|
75 12D+1 0.00000 -0.01197 0.00000 0.00000 0.30788
|
|
76 12D-1 -0.01197 0.00000 0.00000 0.30788 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00057 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00285 0.00000 0.00000 -0.00962
|
|
81 13F-1 0.00285 0.00000 0.00000 -0.00962 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.02542 0.00000 0.00000
|
|
87 14F+1 0.00000 -0.01056 0.00000 0.00000 0.01769
|
|
88 14F-1 -0.01056 0.00000 0.00000 0.01769 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V
|
|
Eigenvalues -- 0.03434 0.04498 0.04588 0.04588 0.05250
|
|
1 1 Li 1S -0.01556 -0.03278 0.00000 0.00000 0.00831
|
|
2 2S 0.01594 0.03132 0.00000 0.00000 -0.00914
|
|
3 3S -0.18559 -0.12457 0.00000 0.00000 0.27748
|
|
4 4S 0.98473 -11.09456 0.00000 0.00000 0.78783
|
|
5 5S -0.46453 43.58124 0.00000 0.00000 -0.56269
|
|
6 6PX 0.00000 0.00000 0.00000 0.09592 0.00000
|
|
7 6PY 0.00000 0.00000 0.09592 0.00000 0.00000
|
|
8 6PZ 0.01249 0.01381 0.00000 0.00000 0.08402
|
|
9 7PX 0.00000 0.00000 0.00000 -0.03851 0.00000
|
|
10 7PY 0.00000 0.00000 -0.03851 0.00000 0.00000
|
|
11 7PZ 0.00535 1.84504 0.00000 0.00000 0.00065
|
|
12 8PX 0.00000 0.00000 0.00000 0.96378 0.00000
|
|
13 8PY 0.00000 0.00000 0.96378 0.00000 0.00000
|
|
14 8PZ -0.07407 7.23210 0.00000 0.00000 2.06185
|
|
15 9PX 0.00000 0.00000 0.00000 -0.75593 0.00000
|
|
16 9PY 0.00000 0.00000 -0.75593 0.00000 0.00000
|
|
17 9PZ 1.70487 -13.49801 0.00000 0.00000 -1.29509
|
|
18 10D 0 -0.02778 -0.00892 0.00000 0.00000 -0.00330
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00779 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00779 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.13643 -0.18794 0.00000 0.00000 0.03326
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.02903 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.02903 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.19439 -0.93825 0.00000 0.00000 -0.47075
|
|
29 12D+1 0.00000 0.00000 0.00000 0.06381 0.00000
|
|
30 12D-1 0.00000 0.00000 0.06381 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00574 -0.00265 0.00000 0.00000 -0.01707
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00346 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00346 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.02126 0.08778 0.00000 0.00000 0.08378
|
|
41 14F+1 0.00000 0.00000 0.00000 0.02182 0.00000
|
|
42 14F-1 0.00000 0.00000 0.02182 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S -0.01556 0.03278 0.00000 0.00000 0.00831
|
|
48 2S 0.01594 -0.03132 0.00000 0.00000 -0.00914
|
|
49 3S -0.18559 0.12457 0.00000 0.00000 0.27748
|
|
50 4S 0.98473 11.09456 0.00000 0.00000 0.78783
|
|
51 5S -0.46453 -43.58124 0.00000 0.00000 -0.56269
|
|
52 6PX 0.00000 0.00000 0.00000 0.09592 0.00000
|
|
53 6PY 0.00000 0.00000 0.09592 0.00000 0.00000
|
|
54 6PZ -0.01249 0.01381 0.00000 0.00000 -0.08402
|
|
55 7PX 0.00000 0.00000 0.00000 -0.03851 0.00000
|
|
56 7PY 0.00000 0.00000 -0.03851 0.00000 0.00000
|
|
57 7PZ -0.00535 1.84504 0.00000 0.00000 -0.00065
|
|
58 8PX 0.00000 0.00000 0.00000 0.96378 0.00000
|
|
59 8PY 0.00000 0.00000 0.96378 0.00000 0.00000
|
|
60 8PZ 0.07407 7.23210 0.00000 0.00000 -2.06185
|
|
61 9PX 0.00000 0.00000 0.00000 -0.75593 0.00000
|
|
62 9PY 0.00000 0.00000 -0.75593 0.00000 0.00000
|
|
63 9PZ -1.70487 -13.49801 0.00000 0.00000 1.29509
|
|
64 10D 0 -0.02778 0.00892 0.00000 0.00000 -0.00330
|
|
65 10D+1 0.00000 0.00000 0.00000 -0.00779 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.00779 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.13643 0.18794 0.00000 0.00000 0.03326
|
|
70 11D+1 0.00000 0.00000 0.00000 0.02903 0.00000
|
|
71 11D-1 0.00000 0.00000 0.02903 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.19439 0.93825 0.00000 0.00000 -0.47075
|
|
75 12D+1 0.00000 0.00000 0.00000 -0.06381 0.00000
|
|
76 12D-1 0.00000 0.00000 -0.06381 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00574 -0.00265 0.00000 0.00000 0.01707
|
|
80 13F+1 0.00000 0.00000 0.00000 -0.00346 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.00346 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.02126 0.08778 0.00000 0.00000 -0.08378
|
|
87 14F+1 0.00000 0.00000 0.00000 0.02182 0.00000
|
|
88 14F-1 0.00000 0.00000 0.02182 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (PIG)--V (SGU)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 0.07348 0.07348 0.10349 0.10461 0.10461
|
|
1 1 Li 1S 0.00000 0.00000 0.03999 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.08803 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.63262 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -23.83492 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 34.31331 0.00000 0.00000
|
|
6 6PX 0.00000 0.06187 0.00000 0.00000 0.00000
|
|
7 6PY 0.06187 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.05588 0.00000 0.00000
|
|
9 7PX 0.00000 -0.03060 0.00000 0.00000 0.00000
|
|
10 7PY -0.03060 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 3.94980 0.00000 0.00000
|
|
12 8PX 0.00000 3.42742 0.00000 0.00000 0.00000
|
|
13 8PY 3.42742 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 11.96120 0.00000 0.00000
|
|
15 9PX 0.00000 -2.41041 0.00000 0.00000 0.00000
|
|
16 9PY -2.41041 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -11.67345 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.02015 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.00998 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.00998 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.08513
|
|
22 10D-2 0.00000 0.00000 0.00000 0.08513 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.64097 0.00000 0.00000
|
|
24 11D+1 0.00000 0.15807 0.00000 0.00000 0.00000
|
|
25 11D-1 0.15807 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.29928
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.29928 0.00000
|
|
28 12D 0 0.00000 0.00000 -1.53447 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.59735 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.59735 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.73637
|
|
32 12D-2 0.00000 0.00000 0.00000 0.73637 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00548 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.02328 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.02328 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.01342
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.01342 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.19487 0.00000 0.00000
|
|
41 14F+1 0.00000 0.03444 0.00000 0.00000 0.00000
|
|
42 14F-1 0.03444 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.02780
|
|
44 14F-2 0.00000 0.00000 0.00000 0.02780 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 -0.03999 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.08803 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.63262 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 23.83492 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -34.31331 0.00000 0.00000
|
|
52 6PX 0.00000 -0.06187 0.00000 0.00000 0.00000
|
|
53 6PY -0.06187 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 -0.05588 0.00000 0.00000
|
|
55 7PX 0.00000 0.03060 0.00000 0.00000 0.00000
|
|
56 7PY 0.03060 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 3.94980 0.00000 0.00000
|
|
58 8PX 0.00000 -3.42742 0.00000 0.00000 0.00000
|
|
59 8PY -3.42742 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 11.96120 0.00000 0.00000
|
|
61 9PX 0.00000 2.41041 0.00000 0.00000 0.00000
|
|
62 9PY 2.41041 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 -11.67345 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.02015 0.00000 0.00000
|
|
65 10D+1 0.00000 -0.00998 0.00000 0.00000 0.00000
|
|
66 10D-1 -0.00998 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.08513
|
|
68 10D-2 0.00000 0.00000 0.00000 0.08513 0.00000
|
|
69 11D 0 0.00000 0.00000 0.64097 0.00000 0.00000
|
|
70 11D+1 0.00000 0.15807 0.00000 0.00000 0.00000
|
|
71 11D-1 0.15807 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 -0.29928
|
|
73 11D-2 0.00000 0.00000 0.00000 -0.29928 0.00000
|
|
74 12D 0 0.00000 0.00000 1.53447 0.00000 0.00000
|
|
75 12D+1 0.00000 -0.59735 0.00000 0.00000 0.00000
|
|
76 12D-1 -0.59735 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.73637
|
|
78 12D-2 0.00000 0.00000 0.00000 0.73637 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00548 0.00000 0.00000
|
|
80 13F+1 0.00000 0.02328 0.00000 0.00000 0.00000
|
|
81 13F-1 0.02328 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.01342
|
|
83 13F-2 0.00000 0.00000 0.00000 0.01342 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.19487 0.00000 0.00000
|
|
87 14F+1 0.00000 -0.03444 0.00000 0.00000 0.00000
|
|
88 14F-1 -0.03444 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 -0.02780
|
|
90 14F-2 0.00000 0.00000 0.00000 -0.02780 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V
|
|
Eigenvalues -- 0.12379 0.12616 0.12616 0.13072 0.13243
|
|
1 1 Li 1S 0.02951 0.00000 0.00000 -0.00673 0.03138
|
|
2 2S -0.02664 0.00000 0.00000 0.01443 -0.05269
|
|
3 3S 1.06599 0.00000 0.00000 -0.05519 -0.90559
|
|
4 4S 0.82441 0.00000 0.00000 5.97099 1.17705
|
|
5 5S -0.64513 0.00000 0.00000 -2.72287 -0.26308
|
|
6 6PX 0.00000 0.00000 -0.06195 0.00000 0.00000
|
|
7 6PY 0.00000 -0.06195 0.00000 0.00000 0.00000
|
|
8 6PZ -0.12259 0.00000 0.00000 0.07389 0.16960
|
|
9 7PX 0.00000 0.00000 -0.21569 0.00000 0.00000
|
|
10 7PY 0.00000 -0.21569 0.00000 0.00000 0.00000
|
|
11 7PZ -0.49389 0.00000 0.00000 -0.10426 0.43095
|
|
12 8PX 0.00000 0.00000 0.70450 0.00000 0.00000
|
|
13 8PY 0.00000 0.70450 0.00000 0.00000 0.00000
|
|
14 8PZ 3.29040 0.00000 0.00000 -2.98627 -1.02983
|
|
15 9PX 0.00000 0.00000 -0.35494 0.00000 0.00000
|
|
16 9PY 0.00000 -0.35494 0.00000 0.00000 0.00000
|
|
17 9PZ -0.69250 0.00000 0.00000 1.31939 1.23173
|
|
18 10D 0 -0.04339 0.00000 0.00000 0.10338 -0.09697
|
|
19 10D+1 0.00000 0.00000 0.09409 0.00000 0.00000
|
|
20 10D-1 0.00000 0.09409 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.13496 0.00000 0.00000 -0.45674 0.43097
|
|
24 11D+1 0.00000 0.00000 -0.34119 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.34119 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -1.90322 0.00000 0.00000 1.55761 -0.55208
|
|
29 12D+1 0.00000 0.00000 0.97742 0.00000 0.00000
|
|
30 12D-1 0.00000 0.97742 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.03709 0.00000 0.00000 -0.00173 0.00385
|
|
34 13F+1 0.00000 0.00000 0.00422 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00422 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.19793 0.00000 0.00000 -0.00986 -0.14342
|
|
41 14F+1 0.00000 0.00000 -0.02462 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.02462 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.02951 0.00000 0.00000 0.00673 0.03138
|
|
48 2S -0.02664 0.00000 0.00000 -0.01443 -0.05269
|
|
49 3S 1.06599 0.00000 0.00000 0.05519 -0.90559
|
|
50 4S 0.82441 0.00000 0.00000 -5.97099 1.17705
|
|
51 5S -0.64513 0.00000 0.00000 2.72287 -0.26308
|
|
52 6PX 0.00000 0.00000 -0.06195 0.00000 0.00000
|
|
53 6PY 0.00000 -0.06195 0.00000 0.00000 0.00000
|
|
54 6PZ 0.12259 0.00000 0.00000 0.07389 -0.16960
|
|
55 7PX 0.00000 0.00000 -0.21569 0.00000 0.00000
|
|
56 7PY 0.00000 -0.21569 0.00000 0.00000 0.00000
|
|
57 7PZ 0.49389 0.00000 0.00000 -0.10426 -0.43095
|
|
58 8PX 0.00000 0.00000 0.70450 0.00000 0.00000
|
|
59 8PY 0.00000 0.70450 0.00000 0.00000 0.00000
|
|
60 8PZ -3.29040 0.00000 0.00000 -2.98627 1.02983
|
|
61 9PX 0.00000 0.00000 -0.35494 0.00000 0.00000
|
|
62 9PY 0.00000 -0.35494 0.00000 0.00000 0.00000
|
|
63 9PZ 0.69250 0.00000 0.00000 1.31939 -1.23173
|
|
64 10D 0 -0.04339 0.00000 0.00000 -0.10338 -0.09697
|
|
65 10D+1 0.00000 0.00000 -0.09409 0.00000 0.00000
|
|
66 10D-1 0.00000 -0.09409 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.13496 0.00000 0.00000 0.45674 0.43097
|
|
70 11D+1 0.00000 0.00000 0.34119 0.00000 0.00000
|
|
71 11D-1 0.00000 0.34119 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -1.90322 0.00000 0.00000 -1.55761 -0.55208
|
|
75 12D+1 0.00000 0.00000 -0.97742 0.00000 0.00000
|
|
76 12D-1 0.00000 -0.97742 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.03709 0.00000 0.00000 -0.00173 -0.00385
|
|
80 13F+1 0.00000 0.00000 0.00422 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00422 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.19793 0.00000 0.00000 -0.00986 0.14342
|
|
87 14F+1 0.00000 0.00000 -0.02462 0.00000 0.00000
|
|
88 14F-1 0.00000 -0.02462 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(DLTU)-- (DLTU)-- (PIG)--V (PIG)--V (PIU)--V
|
|
Eigenvalues -- 0.13498 0.13498 0.14721 0.14721 0.15012
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.10574 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.10574 -0.05023
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.71517 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.71517 -1.12747
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 5.72710 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 5.72710 1.12906
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -2.02261 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -2.02261 -0.44963
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.05055 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.05055 -0.03377
|
|
21 10D+2 0.00000 0.09411 0.00000 0.00000 0.00000
|
|
22 10D-2 0.09411 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.08009 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.08009 0.14326
|
|
26 11D+2 0.00000 -0.41457 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.41457 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -2.85835 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -2.85835 -0.61322
|
|
31 12D+2 0.00000 1.50664 0.00000 0.00000 0.00000
|
|
32 12D-2 1.50664 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.05124 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.05124 -0.02629
|
|
36 13F+2 0.00000 0.02179 0.00000 0.00000 0.00000
|
|
37 13F-2 0.02179 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.24313 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.24313 0.11711
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43 14F+2 0.00000 -0.05703 0.00000 0.00000 0.00000
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44 14F-2 -0.05703 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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52 6PX 0.00000 0.00000 0.10574 0.00000 0.00000
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53 6PY 0.00000 0.00000 0.00000 0.10574 -0.05023
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54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.00000 -0.71517 0.00000 0.00000
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56 7PY 0.00000 0.00000 0.00000 -0.71517 -1.12747
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57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 8PX 0.00000 0.00000 -5.72710 0.00000 0.00000
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59 8PY 0.00000 0.00000 0.00000 -5.72710 1.12906
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60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 9PX 0.00000 0.00000 2.02261 0.00000 0.00000
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62 9PY 0.00000 0.00000 0.00000 2.02261 -0.44963
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63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.00000 -0.05055 0.00000 0.00000
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66 10D-1 0.00000 0.00000 0.00000 -0.05055 0.03377
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67 10D+2 0.00000 -0.09411 0.00000 0.00000 0.00000
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68 10D-2 -0.09411 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 11D+1 0.00000 0.00000 0.08009 0.00000 0.00000
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71 11D-1 0.00000 0.00000 0.00000 0.08009 -0.14326
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72 11D+2 0.00000 0.41457 0.00000 0.00000 0.00000
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73 11D-2 0.41457 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 12D+1 0.00000 0.00000 -2.85835 0.00000 0.00000
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76 12D-1 0.00000 0.00000 0.00000 -2.85835 0.61322
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77 12D+2 0.00000 -1.50664 0.00000 0.00000 0.00000
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78 12D-2 -1.50664 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.00000 0.05124 0.00000 0.00000
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81 13F-1 0.00000 0.00000 0.00000 0.05124 -0.02629
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82 13F+2 0.00000 0.02179 0.00000 0.00000 0.00000
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83 13F-2 0.02179 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.00000 -0.24313 0.00000 0.00000
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88 14F-1 0.00000 0.00000 0.00000 -0.24313 0.11711
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89 14F+2 0.00000 -0.05703 0.00000 0.00000 0.00000
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90 14F-2 -0.05703 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 32 33 34 35
|
|
(PIU)--V (PIG)--V (PIG)--V (SGU)--V (SGG)--V
|
|
Eigenvalues -- 0.15012 0.21601 0.21601 0.22197 0.24899
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.07250 -0.05486
|
|
2 2S 0.00000 0.00000 0.00000 -0.04851 0.18356
|
|
3 3S 0.00000 0.00000 0.00000 1.00520 3.84223
|
|
4 4S 0.00000 0.00000 0.00000 36.98211 -1.56690
|
|
5 5S 0.00000 0.00000 0.00000 -24.08522 -0.14343
|
|
6 6PX -0.05023 0.00000 0.03548 0.00000 0.00000
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|
7 6PY 0.00000 0.03548 0.00000 0.00000 0.00000
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|
8 6PZ 0.00000 0.00000 0.00000 -0.02392 -0.02529
|
|
9 7PX -1.12747 0.00000 3.20370 0.00000 0.00000
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|
10 7PY 0.00000 3.20370 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -9.38738 0.51211
|
|
12 8PX 1.12906 0.00000 2.69759 0.00000 0.00000
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|
13 8PY 0.00000 2.69759 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -13.36243 2.78980
|
|
15 9PX -0.44963 0.00000 -0.25984 0.00000 0.00000
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|
16 9PY 0.00000 -0.25984 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 8.56110 -0.66995
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|
18 10D 0 0.00000 0.00000 0.00000 -0.05775 0.07631
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19 10D+1 -0.03377 0.00000 0.00623 0.00000 0.00000
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20 10D-1 0.00000 0.00623 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
23 11D 0 0.00000 0.00000 0.00000 1.61602 -0.25350
|
|
24 11D+1 0.14326 0.00000 -0.34499 0.00000 0.00000
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|
25 11D-1 0.00000 -0.34499 0.00000 0.00000 0.00000
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|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 2.78037 -2.11846
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|
29 12D+1 -0.61322 0.00000 -2.88421 0.00000 0.00000
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|
30 12D-1 0.00000 -2.88421 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 -0.00406 0.01416
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|
34 13F+1 -0.02629 0.00000 -0.00874 0.00000 0.00000
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|
35 13F-1 0.00000 -0.00874 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 14F 0 0.00000 0.00000 0.00000 -0.35469 0.26379
|
|
41 14F+1 0.11711 0.00000 0.38350 0.00000 0.00000
|
|
42 14F-1 0.00000 0.38350 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 0.00000 -0.07250 -0.05486
|
|
48 2S 0.00000 0.00000 0.00000 0.04851 0.18356
|
|
49 3S 0.00000 0.00000 0.00000 -1.00520 3.84223
|
|
50 4S 0.00000 0.00000 0.00000 -36.98211 -1.56690
|
|
51 5S 0.00000 0.00000 0.00000 24.08522 -0.14343
|
|
52 6PX -0.05023 0.00000 -0.03548 0.00000 0.00000
|
|
53 6PY 0.00000 -0.03548 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 -0.02392 0.02529
|
|
55 7PX -1.12747 0.00000 -3.20370 0.00000 0.00000
|
|
56 7PY 0.00000 -3.20370 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 -9.38738 -0.51211
|
|
58 8PX 1.12906 0.00000 -2.69759 0.00000 0.00000
|
|
59 8PY 0.00000 -2.69759 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 -13.36243 -2.78980
|
|
61 9PX -0.44963 0.00000 0.25984 0.00000 0.00000
|
|
62 9PY 0.00000 0.25984 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 8.56110 0.66995
|
|
64 10D 0 0.00000 0.00000 0.00000 0.05775 0.07631
|
|
65 10D+1 0.03377 0.00000 0.00623 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00623 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 -1.61602 -0.25350
|
|
70 11D+1 -0.14326 0.00000 -0.34499 0.00000 0.00000
|
|
71 11D-1 0.00000 -0.34499 0.00000 0.00000 0.00000
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|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -2.78037 -2.11846
|
|
75 12D+1 0.61322 0.00000 -2.88421 0.00000 0.00000
|
|
76 12D-1 0.00000 -2.88421 0.00000 0.00000 0.00000
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|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 13F 0 0.00000 0.00000 0.00000 -0.00406 -0.01416
|
|
80 13F+1 -0.02629 0.00000 0.00874 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00874 0.00000 0.00000 0.00000
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|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
86 14F 0 0.00000 0.00000 0.00000 -0.35469 -0.26379
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|
87 14F+1 0.11711 0.00000 -0.38350 0.00000 0.00000
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|
88 14F-1 0.00000 -0.38350 0.00000 0.00000 0.00000
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|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(SGU)--V (DLTG)-- (DLTG)-- (PHIU)-- (PHIU)--
|
|
Eigenvalues -- 0.30441 0.31068 0.31068 0.31354 0.31354
|
|
1 1 Li 1S -0.02306 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.05280 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.35060 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 11.57865 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -4.11839 0.00000 0.00000 0.00000 0.00000
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|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
8 6PZ -0.08506 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 7PZ -2.69380 0.00000 0.00000 0.00000 0.00000
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|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
14 8PZ -3.99105 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
17 9PZ 1.69640 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.11247 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.17303 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.17303 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.85317 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 11D+2 0.00000 0.00000 1.14731 0.00000 0.00000
|
|
27 11D-2 0.00000 1.14731 0.00000 0.00000 0.00000
|
|
28 12D 0 1.90436 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.65094 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.65094 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00823 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.02512 0.00000 0.00000
|
|
37 13F-2 0.00000 0.02512 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.17199 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.17199
|
|
40 14F 0 -0.24793 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 -0.01343 0.00000 0.00000
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44 14F-2 0.00000 -0.01343 0.00000 0.00000 0.00000
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|
45 14F+3 0.00000 0.00000 0.00000 0.70902 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.70902
|
|
47 2 Li 1S 0.02306 0.00000 0.00000 0.00000 0.00000
|
|
48 2S -0.05280 0.00000 0.00000 0.00000 0.00000
|
|
49 3S -0.35060 0.00000 0.00000 0.00000 0.00000
|
|
50 4S -11.57865 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 4.11839 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.08506 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -2.69380 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -3.99105 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 1.69640 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 -0.11247 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 -0.17303 0.00000 0.00000
|
|
68 10D-2 0.00000 -0.17303 0.00000 0.00000 0.00000
|
|
69 11D 0 0.85317 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 1.14731 0.00000 0.00000
|
|
73 11D-2 0.00000 1.14731 0.00000 0.00000 0.00000
|
|
74 12D 0 -1.90436 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 -0.65094 0.00000 0.00000
|
|
78 12D-2 0.00000 -0.65094 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00823 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 -0.02512 0.00000 0.00000
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|
83 13F-2 0.00000 -0.02512 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 -0.17199 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 -0.17199
|
|
86 14F 0 -0.24793 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.01343 0.00000 0.00000
|
|
90 14F-2 0.00000 0.01343 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.70902 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.70902
|
|
41 42 43 44 45
|
|
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 0.32275 0.32275 0.35120 0.35120 0.35580
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.02902
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.06226
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.65789
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.81519
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.19930
|
|
6 6PX -0.06954 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.06954 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.17863
|
|
9 7PX 0.00503 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00503 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.19889
|
|
12 8PX -0.20750 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.20750 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.14933
|
|
15 9PX 0.11375 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.11375 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.55178
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.20792
|
|
19 10D+1 -0.15561 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.15561 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.15732 0.00000
|
|
22 10D-2 0.00000 0.00000 0.15732 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 1.41999
|
|
24 11D+1 1.18113 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 1.18113 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -1.10402 0.00000
|
|
27 11D-2 0.00000 0.00000 -1.10402 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.86172
|
|
29 12D+1 -1.00906 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -1.00906 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 1.26635 0.00000
|
|
32 12D-2 0.00000 0.00000 1.26635 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.01865
|
|
34 13F+1 -0.04446 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.04446 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.08986 0.00000
|
|
37 13F-2 0.00000 0.00000 0.08986 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.29418
|
|
41 14F+1 0.35172 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.35172 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.61209 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.61209 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.02902
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.06226
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.65789
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.81519
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 -0.19930
|
|
52 6PX -0.06954 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 -0.06954 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.17863
|
|
55 7PX 0.00503 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00503 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.19889
|
|
58 8PX -0.20750 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 -0.20750 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.14933
|
|
61 9PX 0.11375 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.11375 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 -0.55178
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 -0.20792
|
|
65 10D+1 0.15561 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.15561 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 -0.15732 0.00000
|
|
68 10D-2 0.00000 0.00000 -0.15732 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 1.41999
|
|
70 11D+1 -1.18113 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 -1.18113 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 1.10402 0.00000
|
|
73 11D-2 0.00000 0.00000 1.10402 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 -0.86172
|
|
75 12D+1 1.00906 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 1.00906 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 -1.26635 0.00000
|
|
78 12D-2 0.00000 0.00000 -1.26635 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 -0.01865
|
|
80 13F+1 -0.04446 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 -0.04446 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.08986 0.00000
|
|
83 13F-2 0.00000 0.00000 0.08986 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.29418
|
|
87 14F+1 0.35172 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.35172 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 -0.61209 0.00000
|
|
90 14F-2 0.00000 0.00000 -0.61209 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(DLTG)-- (DLTG)-- (PHIG)-- (PHIG)-- (SGG)--V
|
|
Eigenvalues -- 0.35588 0.35588 0.37211 0.37211 0.37456
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.00428
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00076
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 2.43444
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.63060
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.27267
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.06659
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.29926
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 2.23512
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.44006
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.04629
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.04746 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.04746 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.39355
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.37877 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.37877 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -1.83693
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.11684 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.11684 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.15510
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.18526 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.18526 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.20085 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.20085 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 1.00558
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.77533 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.77533 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 1.02003 0.00000
|
|
46 14F-3 0.00000 0.00000 1.02003 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.00428
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.00076
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 2.43444
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.63060
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 -0.27267
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.06659
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.29926
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 -2.23512
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.44006
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 -0.04629
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 -0.04746 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 -0.04746 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.39355
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.37877 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.37877 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 -1.83693
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 -0.11684 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 -0.11684 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.15510
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.18526 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.18526 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.20085 0.00000
|
|
85 13F-3 0.00000 0.00000 0.20085 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 -1.00558
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 -0.77533 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 -0.77533 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 -1.02003 0.00000
|
|
92 14F-3 0.00000 0.00000 -1.02003 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V
|
|
Eigenvalues -- 0.38870 0.38870 0.41032 0.41032 0.42307
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.03773
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.13811
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.72152
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 3.94820
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -1.99777
|
|
6 6PX 0.02896 0.00000 0.00000 -0.37144 0.00000
|
|
7 6PY 0.00000 0.02896 -0.37144 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00392
|
|
9 7PX 4.03018 0.00000 0.00000 1.21316 0.00000
|
|
10 7PY 0.00000 4.03018 1.21316 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.23907
|
|
12 8PX 3.59510 0.00000 0.00000 -0.77247 0.00000
|
|
13 8PY 0.00000 3.59510 -0.77247 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -1.02618
|
|
15 9PX -0.89957 0.00000 0.00000 0.25306 0.00000
|
|
16 9PY 0.00000 -0.89957 0.25306 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.65903
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.05938
|
|
19 10D+1 -0.01719 0.00000 0.00000 -0.06495 0.00000
|
|
20 10D-1 0.00000 -0.01719 -0.06495 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.12798
|
|
24 11D+1 -0.78899 0.00000 0.00000 -0.00744 0.00000
|
|
25 11D-1 0.00000 -0.78899 -0.00744 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.31808
|
|
29 12D+1 -3.16261 0.00000 0.00000 0.50540 0.00000
|
|
30 12D-1 0.00000 -3.16261 0.50540 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.30627
|
|
34 13F+1 -0.18985 0.00000 0.00000 0.17285 0.00000
|
|
35 13F-1 0.00000 -0.18985 0.17285 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 1.37089
|
|
41 14F+1 1.66446 0.00000 0.00000 -1.06674 0.00000
|
|
42 14F-1 0.00000 1.66446 -1.06674 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.03773
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.13811
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.72152
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -3.94820
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 1.99777
|
|
52 6PX -0.02896 0.00000 0.00000 -0.37144 0.00000
|
|
53 6PY 0.00000 -0.02896 -0.37144 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00392
|
|
55 7PX -4.03018 0.00000 0.00000 1.21316 0.00000
|
|
56 7PY 0.00000 -4.03018 1.21316 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -1.23907
|
|
58 8PX -3.59510 0.00000 0.00000 -0.77247 0.00000
|
|
59 8PY 0.00000 -3.59510 -0.77247 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 -1.02618
|
|
61 9PX 0.89957 0.00000 0.00000 0.25306 0.00000
|
|
62 9PY 0.00000 0.89957 0.25306 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.65903
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 -0.05938
|
|
65 10D+1 -0.01719 0.00000 0.00000 0.06495 0.00000
|
|
66 10D-1 0.00000 -0.01719 0.06495 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 -0.12798
|
|
70 11D+1 -0.78899 0.00000 0.00000 0.00744 0.00000
|
|
71 11D-1 0.00000 -0.78899 0.00744 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.31808
|
|
75 12D+1 -3.16261 0.00000 0.00000 -0.50540 0.00000
|
|
76 12D-1 0.00000 -3.16261 -0.50540 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 -0.30627
|
|
80 13F+1 0.18985 0.00000 0.00000 0.17285 0.00000
|
|
81 13F-1 0.00000 0.18985 0.17285 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 1.37089
|
|
87 14F+1 -1.66446 0.00000 0.00000 -1.06674 0.00000
|
|
88 14F-1 0.00000 -1.66446 -1.06674 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(DLTU)-- (DLTU)-- (SGU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.46329 0.46329 0.50166 0.50396 0.50396
|
|
1 1 Li 1S 0.00000 0.00000 -0.08210 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.32451 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 7.79905 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 37.67858 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -16.25111 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.98148
|
|
7 6PY 0.00000 0.00000 0.00000 -0.98148 0.00000
|
|
8 6PZ 0.00000 0.00000 0.32895 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 8.10488
|
|
10 7PY 0.00000 0.00000 0.00000 8.10488 0.00000
|
|
11 7PZ 0.00000 0.00000 -16.06616 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.42252
|
|
13 8PY 0.00000 0.00000 0.00000 0.42252 0.00000
|
|
14 8PZ 0.00000 0.00000 -11.17563 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.41302
|
|
16 9PY 0.00000 0.00000 0.00000 0.41302 0.00000
|
|
17 9PZ 0.00000 0.00000 5.87634 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.09346 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.15355
|
|
20 10D-1 0.00000 0.00000 0.00000 0.15355 0.00000
|
|
21 10D+2 0.00000 0.13948 0.00000 0.00000 0.00000
|
|
22 10D-2 0.13948 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 3.22106 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -3.92548
|
|
25 11D-1 0.00000 0.00000 0.00000 -3.92548 0.00000
|
|
26 11D+2 0.00000 -1.46288 0.00000 0.00000 0.00000
|
|
27 11D-2 -1.46288 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 3.37836 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -2.15524
|
|
30 12D-1 0.00000 0.00000 0.00000 -2.15524 0.00000
|
|
31 12D+2 0.00000 -0.27741 0.00000 0.00000 0.00000
|
|
32 12D-2 -0.27741 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.04473 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.07332
|
|
35 13F-1 0.00000 0.00000 0.00000 0.07332 0.00000
|
|
36 13F+2 0.00000 -0.22834 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.22834 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -1.11306 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 1.86611
|
|
42 14F-1 0.00000 0.00000 0.00000 1.86611 0.00000
|
|
43 14F+2 0.00000 1.75710 0.00000 0.00000 0.00000
|
|
44 14F-2 1.75710 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 0.08210 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.32451 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -7.79905 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -37.67858 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 16.25111 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.98148
|
|
53 6PY 0.00000 0.00000 0.00000 0.98148 0.00000
|
|
54 6PZ 0.00000 0.00000 0.32895 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 -8.10488
|
|
56 7PY 0.00000 0.00000 0.00000 -8.10488 0.00000
|
|
57 7PZ 0.00000 0.00000 -16.06616 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 -0.42252
|
|
59 8PY 0.00000 0.00000 0.00000 -0.42252 0.00000
|
|
60 8PZ 0.00000 0.00000 -11.17563 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 -0.41302
|
|
62 9PY 0.00000 0.00000 0.00000 -0.41302 0.00000
|
|
63 9PZ 0.00000 0.00000 5.87634 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.09346 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.15355
|
|
66 10D-1 0.00000 0.00000 0.00000 0.15355 0.00000
|
|
67 10D+2 0.00000 -0.13948 0.00000 0.00000 0.00000
|
|
68 10D-2 -0.13948 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -3.22106 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 -3.92548
|
|
71 11D-1 0.00000 0.00000 0.00000 -3.92548 0.00000
|
|
72 11D+2 0.00000 1.46288 0.00000 0.00000 0.00000
|
|
73 11D-2 1.46288 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -3.37836 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -2.15524
|
|
76 12D-1 0.00000 0.00000 0.00000 -2.15524 0.00000
|
|
77 12D+2 0.00000 0.27741 0.00000 0.00000 0.00000
|
|
78 12D-2 0.27741 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.04473 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.07332
|
|
81 13F-1 0.00000 0.00000 0.00000 -0.07332 0.00000
|
|
82 13F+2 0.00000 -0.22834 0.00000 0.00000 0.00000
|
|
83 13F-2 -0.22834 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 -1.11306 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 -1.86611
|
|
88 14F-1 0.00000 0.00000 0.00000 -1.86611 0.00000
|
|
89 14F+2 0.00000 1.75710 0.00000 0.00000 0.00000
|
|
90 14F-2 1.75710 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- 0.55113 0.55113 0.59749 0.59749 0.61624
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.06266
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.06490
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 3.18094
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.08964
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.67238
|
|
6 6PX 0.00000 0.99589 0.00000 0.38062 0.00000
|
|
7 6PY 0.99589 0.00000 0.38062 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.94218
|
|
9 7PX 0.00000 -0.53915 0.00000 10.97908 0.00000
|
|
10 7PY -0.53915 0.00000 10.97908 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.85763
|
|
12 8PX 0.00000 0.33152 0.00000 0.30241 0.00000
|
|
13 8PY 0.33152 0.00000 0.30241 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.17406
|
|
15 9PX 0.00000 -0.14105 0.00000 0.14825 0.00000
|
|
16 9PY -0.14105 0.00000 0.14825 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.14409
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.66592
|
|
19 10D+1 0.00000 0.05698 0.00000 0.40834 0.00000
|
|
20 10D-1 0.05698 0.00000 0.40834 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 1.97368
|
|
24 11D+1 0.00000 -0.01798 0.00000 -7.79626 0.00000
|
|
25 11D-1 -0.01798 0.00000 -7.79626 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.32055
|
|
29 12D+1 0.00000 0.28459 0.00000 -1.75273 0.00000
|
|
30 12D-1 0.28459 0.00000 -1.75273 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.34938
|
|
34 13F+1 0.00000 0.14321 0.00000 -0.17391 0.00000
|
|
35 13F-1 0.14321 0.00000 -0.17391 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.83256
|
|
41 14F+1 0.00000 -0.77122 0.00000 3.49812 0.00000
|
|
42 14F-1 -0.77122 0.00000 3.49812 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.06266
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.06490
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -3.18094
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.08964
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.67238
|
|
52 6PX 0.00000 0.99589 0.00000 -0.38062 0.00000
|
|
53 6PY 0.99589 0.00000 -0.38062 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.94218
|
|
55 7PX 0.00000 -0.53915 0.00000 -10.97908 0.00000
|
|
56 7PY -0.53915 0.00000 -10.97908 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -1.85763
|
|
58 8PX 0.00000 0.33152 0.00000 -0.30241 0.00000
|
|
59 8PY 0.33152 0.00000 -0.30241 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.17406
|
|
61 9PX 0.00000 -0.14105 0.00000 -0.14825 0.00000
|
|
62 9PY -0.14105 0.00000 -0.14825 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.14409
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.66592
|
|
65 10D+1 0.00000 -0.05698 0.00000 0.40834 0.00000
|
|
66 10D-1 -0.05698 0.00000 0.40834 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 -1.97368
|
|
70 11D+1 0.00000 0.01798 0.00000 -7.79626 0.00000
|
|
71 11D-1 0.01798 0.00000 -7.79626 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.32055
|
|
75 12D+1 0.00000 -0.28459 0.00000 -1.75273 0.00000
|
|
76 12D-1 -0.28459 0.00000 -1.75273 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.34938
|
|
80 13F+1 0.00000 0.14321 0.00000 0.17391 0.00000
|
|
81 13F-1 0.14321 0.00000 0.17391 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 -0.83256
|
|
87 14F+1 0.00000 -0.77122 0.00000 -3.49812 0.00000
|
|
88 14F-1 -0.77122 0.00000 -3.49812 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (DLTG)--
|
|
Eigenvalues -- 0.79109 0.79514 0.79514 0.81171 0.81420
|
|
1 1 Li 1S 0.07384 0.00000 0.00000 0.04346 0.00000
|
|
2 2S -0.06038 0.00000 0.00000 0.02997 0.00000
|
|
3 3S 3.58229 0.00000 0.00000 4.47122 0.00000
|
|
4 4S -2.08235 0.00000 0.00000 -1.93462 0.00000
|
|
5 5S 0.14698 0.00000 0.00000 -0.10648 0.00000
|
|
6 6PX 0.00000 0.18332 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.18332 0.00000 0.00000
|
|
8 6PZ -1.10700 0.00000 0.00000 -1.33353 0.00000
|
|
9 7PX 0.00000 0.11326 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.11326 0.00000 0.00000
|
|
11 7PZ 1.79030 0.00000 0.00000 2.15438 0.00000
|
|
12 8PX 0.00000 -0.18457 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -0.18457 0.00000 0.00000
|
|
14 8PZ 1.01751 0.00000 0.00000 1.99730 0.00000
|
|
15 9PX 0.00000 0.07446 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.07446 0.00000 0.00000
|
|
17 9PZ -0.49385 0.00000 0.00000 -0.35595 0.00000
|
|
18 10D 0 1.09437 0.00000 0.00000 -0.45095 0.00000
|
|
19 10D+1 0.00000 -1.16633 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -1.16633 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 1.15615
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -2.26656 0.00000 0.00000 -0.49598 0.00000
|
|
24 11D+1 0.00000 1.21173 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 1.21173 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -1.08373
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.53641 0.00000 0.00000 -2.08399 0.00000
|
|
29 12D+1 0.00000 -0.43817 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.43817 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.40711
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.14015 0.00000 0.00000 -0.28851 0.00000
|
|
34 13F+1 0.00000 0.11765 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.11765 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.13616
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.75025 0.00000 0.00000 1.17426 0.00000
|
|
41 14F+1 0.00000 -0.32823 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.32823 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.06927
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.07384 0.00000 0.00000 0.04346 0.00000
|
|
48 2S -0.06038 0.00000 0.00000 0.02997 0.00000
|
|
49 3S 3.58229 0.00000 0.00000 4.47122 0.00000
|
|
50 4S -2.08235 0.00000 0.00000 -1.93462 0.00000
|
|
51 5S 0.14698 0.00000 0.00000 -0.10648 0.00000
|
|
52 6PX 0.00000 0.18332 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.18332 0.00000 0.00000
|
|
54 6PZ 1.10700 0.00000 0.00000 1.33353 0.00000
|
|
55 7PX 0.00000 0.11326 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.11326 0.00000 0.00000
|
|
57 7PZ -1.79030 0.00000 0.00000 -2.15438 0.00000
|
|
58 8PX 0.00000 -0.18457 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 -0.18457 0.00000 0.00000
|
|
60 8PZ -1.01751 0.00000 0.00000 -1.99730 0.00000
|
|
61 9PX 0.00000 0.07446 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.07446 0.00000 0.00000
|
|
63 9PZ 0.49385 0.00000 0.00000 0.35595 0.00000
|
|
64 10D 0 1.09437 0.00000 0.00000 -0.45095 0.00000
|
|
65 10D+1 0.00000 1.16633 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 1.16633 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 1.15615
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -2.26656 0.00000 0.00000 -0.49598 0.00000
|
|
70 11D+1 0.00000 -1.21173 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 -1.21173 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 -1.08373
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.53641 0.00000 0.00000 -2.08399 0.00000
|
|
75 12D+1 0.00000 0.43817 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.43817 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.40711
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.14015 0.00000 0.00000 0.28851 0.00000
|
|
80 13F+1 0.00000 0.11765 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.11765 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.13616
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.75025 0.00000 0.00000 -1.17426 0.00000
|
|
87 14F+1 0.00000 -0.32823 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 -0.32823 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 -0.06927
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(DLTG)-- (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.81420 0.84898 0.84898 0.89785 0.89785
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.18839
|
|
7 6PY 0.00000 0.00000 0.00000 -0.18839 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -2.67988
|
|
10 7PY 0.00000 0.00000 0.00000 -2.67988 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 1.85700
|
|
13 8PY 0.00000 0.00000 0.00000 1.85700 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.56952
|
|
16 9PY 0.00000 0.00000 0.00000 -0.56952 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -1.09965
|
|
20 10D-1 0.00000 0.00000 0.00000 -1.09965 0.00000
|
|
21 10D+2 0.00000 -1.22110 0.00000 0.00000 0.00000
|
|
22 10D-2 1.15615 0.00000 -1.22110 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 3.57459
|
|
25 11D-1 0.00000 0.00000 0.00000 3.57459 0.00000
|
|
26 11D+2 0.00000 1.49155 0.00000 0.00000 0.00000
|
|
27 11D-2 -1.08373 0.00000 1.49155 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -1.05378
|
|
30 12D-1 0.00000 0.00000 0.00000 -1.05378 0.00000
|
|
31 12D+2 0.00000 -0.69904 0.00000 0.00000 0.00000
|
|
32 12D-2 0.40711 0.00000 -0.69904 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.65842
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.65842 0.00000
|
|
36 13F+2 0.00000 -0.19664 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.13616 0.00000 -0.19664 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.47098
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.47098 0.00000
|
|
43 14F+2 0.00000 -0.03768 0.00000 0.00000 0.00000
|
|
44 14F-2 0.06927 0.00000 -0.03768 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.18839
|
|
53 6PY 0.00000 0.00000 0.00000 0.18839 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 2.67988
|
|
56 7PY 0.00000 0.00000 0.00000 2.67988 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 -1.85700
|
|
59 8PY 0.00000 0.00000 0.00000 -1.85700 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.56952
|
|
62 9PY 0.00000 0.00000 0.00000 0.56952 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 -1.09965
|
|
66 10D-1 0.00000 0.00000 0.00000 -1.09965 0.00000
|
|
67 10D+2 0.00000 1.22110 0.00000 0.00000 0.00000
|
|
68 10D-2 1.15615 0.00000 1.22110 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 3.57459
|
|
71 11D-1 0.00000 0.00000 0.00000 3.57459 0.00000
|
|
72 11D+2 0.00000 -1.49155 0.00000 0.00000 0.00000
|
|
73 11D-2 -1.08373 0.00000 -1.49155 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -1.05378
|
|
76 12D-1 0.00000 0.00000 0.00000 -1.05378 0.00000
|
|
77 12D+2 0.00000 0.69904 0.00000 0.00000 0.00000
|
|
78 12D-2 0.40711 0.00000 0.69904 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.65842
|
|
81 13F-1 0.00000 0.00000 0.00000 0.65842 0.00000
|
|
82 13F+2 0.00000 -0.19664 0.00000 0.00000 0.00000
|
|
83 13F-2 0.13616 0.00000 -0.19664 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.47098
|
|
88 14F-1 0.00000 0.00000 0.00000 0.47098 0.00000
|
|
89 14F+2 0.00000 -0.03768 0.00000 0.00000 0.00000
|
|
90 14F-2 -0.06927 0.00000 -0.03768 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(DLTG)-- (DLTG)-- (PHIU)-- (PHIU)-- (SGU)--V
|
|
Eigenvalues -- 0.91030 0.91030 0.92894 0.92894 0.94730
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.02944
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00422
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.09513
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.59110
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.13152
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00366
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.16451
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.62595
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.13321
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.87214
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.24264 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.24264 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.91766
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.27318 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.27318 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.71535
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.06259 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.06259 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.71323
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.88314 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.88314 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.93827 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.93827 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.54246
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.54535 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.54535 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.48461 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.48461 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.02944
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.00422
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.09513
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -1.59110
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.13152
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00366
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.16451
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 -0.62595
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.13321
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 -0.87214
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.24264 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.24264 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.91766
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 -0.27318 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 -0.27318 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 -0.71535
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.06259 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.06259 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.71323
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 -0.88314 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 -0.88314 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.93827 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.93827 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 -0.54246
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.54535 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.54535 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 -0.48461 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 -0.48461 0.00000
|
|
81 82 83 84 85
|
|
(PHIG)-- (PHIG)-- (SGG)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.98623 0.98623 1.01356 1.02041 1.02041
|
|
1 1 Li 1S 0.00000 0.00000 0.08685 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.07223 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.36177 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.31484 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.08122 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.07471
|
|
7 6PY 0.00000 0.00000 0.00000 -0.07471 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.45052 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.35623
|
|
10 7PY 0.00000 0.00000 0.00000 0.35623 0.00000
|
|
11 7PZ 0.00000 0.00000 0.49583 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.16763
|
|
13 8PY 0.00000 0.00000 0.00000 -0.16763 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.29794 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.03992
|
|
16 9PY 0.00000 0.00000 0.00000 0.03992 0.00000
|
|
17 9PZ 0.00000 0.00000 0.11379 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.01940 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.39295
|
|
20 10D-1 0.00000 0.00000 0.00000 0.39295 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.26034 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.45336
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.45336 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.04130 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.45001
|
|
30 12D-1 0.00000 0.00000 0.00000 0.45001 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.95328 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.91931
|
|
35 13F-1 0.00000 0.00000 0.00000 0.91931 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 1.00839 0.00000 0.00000 0.00000
|
|
39 13F-3 1.00839 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.43353 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.74226
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.74226 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.65323 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.65323 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 0.08685 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.07223 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.36177 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.31484 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.08122 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 -0.07471
|
|
53 6PY 0.00000 0.00000 0.00000 -0.07471 0.00000
|
|
54 6PZ 0.00000 0.00000 0.45052 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.35623
|
|
56 7PY 0.00000 0.00000 0.00000 0.35623 0.00000
|
|
57 7PZ 0.00000 0.00000 -0.49583 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 -0.16763
|
|
59 8PY 0.00000 0.00000 0.00000 -0.16763 0.00000
|
|
60 8PZ 0.00000 0.00000 0.29794 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.03992
|
|
62 9PY 0.00000 0.00000 0.00000 0.03992 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.11379 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.01940 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.39295
|
|
66 10D-1 0.00000 0.00000 0.00000 -0.39295 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.26034 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.45336
|
|
71 11D-1 0.00000 0.00000 0.00000 0.45336 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.04130 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.45001
|
|
76 12D-1 0.00000 0.00000 0.00000 -0.45001 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.95328 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.91931
|
|
81 13F-1 0.00000 0.00000 0.00000 0.91931 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 -1.00839 0.00000 0.00000 0.00000
|
|
85 13F-3 -1.00839 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.43353 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 -0.74226
|
|
88 14F-1 0.00000 0.00000 0.00000 -0.74226 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.65323 0.00000 0.00000 0.00000
|
|
92 14F-3 0.65323 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
(DLTU)-- (DLTU)-- (SGU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 1.10254 1.10254 1.18666 1.24771 1.24771
|
|
1 1 Li 1S 0.00000 0.00000 -0.03463 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.21865 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.59437 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 3.34414 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.30212 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.29956 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.29956
|
|
8 6PZ 0.00000 0.00000 -1.13420 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 4.51909 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 4.51909
|
|
11 7PZ 0.00000 0.00000 -1.84329 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.90367 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.90367
|
|
14 8PZ 0.00000 0.00000 -0.76344 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.21454 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.21454
|
|
17 9PZ 0.00000 0.00000 0.15964 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 1.56790 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 1.28431 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.28431
|
|
21 10D+2 -0.30478 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.30478 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.34193 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -3.12389 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -3.12389
|
|
26 11D+2 0.45112 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.45112 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.35115 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.16144 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -1.16144
|
|
31 12D+2 0.31551 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.31551 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -1.19686 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -1.37873 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -1.37873
|
|
36 13F+2 1.17488 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 1.17488 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.68404 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 1.84214 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 1.84214
|
|
43 14F+2 -1.03284 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -1.03284 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 0.03463 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.21865 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -1.59437 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -3.34414 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.30212 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.29956 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.29956
|
|
54 6PZ 0.00000 0.00000 -1.13420 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 -4.51909 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 -4.51909
|
|
57 7PZ 0.00000 0.00000 -1.84329 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 -0.90367 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 -0.90367
|
|
60 8PZ 0.00000 0.00000 -0.76344 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.21454 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.21454
|
|
63 9PZ 0.00000 0.00000 0.15964 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -1.56790 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 1.28431 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 1.28431
|
|
67 10D+2 0.30478 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.30478 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.34193 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 -3.12389 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 -3.12389
|
|
72 11D+2 -0.45112 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 -0.45112 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.35115 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 -1.16144 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 -1.16144
|
|
77 12D+2 -0.31551 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 -0.31551 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -1.19686 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 1.37873 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 1.37873
|
|
82 13F+2 1.17488 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 1.17488 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.68404 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 -1.84214 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 -1.84214
|
|
89 14F+2 -1.03284 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 -1.03284 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
(SGG)--V (SGU)--V
|
|
Eigenvalues -- 2.96409 3.40212
|
|
1 1 Li 1S 1.15440 1.24785
|
|
2 2S 1.55008 1.89534
|
|
3 3S 0.12094 5.34244
|
|
4 4S 0.16950 17.53123
|
|
5 5S -0.05741 -7.66494
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.38731 -0.29373
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000
|
|
11 7PZ -0.52975 -8.32736
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000
|
|
14 8PZ 0.32050 -5.10130
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000
|
|
17 9PZ -0.03744 2.74953
|
|
18 10D 0 -0.20717 0.24102
|
|
19 10D+1 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.69782 1.69335
|
|
24 11D+1 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 -0.28275 1.56252
|
|
29 12D+1 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 -0.16744 -0.15288
|
|
34 13F+1 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000
|
|
40 14F 0 -0.15321 -0.35276
|
|
41 14F+1 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000
|
|
47 2 Li 1S 1.15440 -1.24785
|
|
48 2S 1.55008 -1.89534
|
|
49 3S 0.12094 -5.34244
|
|
50 4S 0.16950 -17.53123
|
|
51 5S -0.05741 7.66494
|
|
52 6PX 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000
|
|
54 6PZ -0.38731 -0.29373
|
|
55 7PX 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000
|
|
57 7PZ 0.52975 -8.32736
|
|
58 8PX 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000
|
|
60 8PZ -0.32050 -5.10130
|
|
61 9PX 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000
|
|
63 9PZ 0.03744 2.74953
|
|
64 10D 0 -0.20717 -0.24102
|
|
65 10D+1 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000
|
|
69 11D 0 0.69782 -1.69335
|
|
70 11D+1 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000
|
|
74 12D 0 -0.28275 -1.56252
|
|
75 12D+1 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000
|
|
79 13F 0 0.16744 -0.15288
|
|
80 13F+1 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000
|
|
86 14F 0 0.15321 -0.35276
|
|
87 14F+1 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 0.58505
|
|
2 2S -0.22456 0.09300
|
|
3 3S -0.03070 0.03729 0.09731
|
|
4 4S -0.01056 0.02625 0.08385 0.07269
|
|
5 5S -0.00555 0.00289 0.00306 0.00250 0.00017
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.01193 -0.00968 -0.01973 -0.01684 -0.00067
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00378 -0.00287 -0.01600 -0.01403 -0.00045
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00472 0.00137 -0.00141 -0.00136 0.00001
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00251 -0.00129 -0.00132 -0.00108 -0.00007
|
|
18 10D 0 -0.00203 0.00122 0.00173 0.00145 0.00007
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00305 -0.00120 -0.00032 -0.00020 -0.00002
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00402 -0.00213 -0.00245 -0.00202 -0.00010
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00079 -0.00040 -0.00040 -0.00032 -0.00003
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00248 0.00128 0.00137 0.00113 0.00005
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00779 -0.00938 -0.03385 -0.03031 0.00381
|
|
48 2S -0.00938 0.01280 0.03847 0.03361 -0.00060
|
|
49 3S -0.03385 0.03847 0.09729 0.08374 0.00311
|
|
50 4S -0.03031 0.03361 0.08374 0.07202 0.00282
|
|
51 5S 0.00381 -0.00060 0.00311 0.00282 0.00002
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00593 0.00744 0.01976 0.01705 0.00058
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00405 0.00579 0.01595 0.01376 0.00057
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00151 0.00095 0.00138 0.00115 0.00010
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00090 0.00001 0.00134 0.00120 0.00001
|
|
64 10D 0 0.00043 0.00030 0.00174 0.00153 0.00004
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00228 -0.00091 -0.00032 -0.00022 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00170 -0.00127 -0.00246 -0.00210 -0.00006
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00099 -0.00026 0.00041 0.00038 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00155 -0.00093 -0.00138 -0.00116 -0.00004
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00406
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00316 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 0.00593 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.00744 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.01976 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.01705 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 -0.00400 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 -0.00324 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00034 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PX 0.00000
|
|
62 9PY 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00003
|
|
64 10D 0 0.00000 0.00000 0.00003 0.00004
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.00004 -0.00005 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 -0.00002 -0.00003 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-1 0.00000
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00002
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-1 0.00000
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00008
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00000
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00000
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00003
|
|
87 14F+1 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 0.58505
|
|
2 2S -0.22456 0.09300
|
|
3 3S -0.03070 0.03729 0.09731
|
|
4 4S -0.01056 0.02625 0.08385 0.07269
|
|
5 5S -0.00555 0.00289 0.00306 0.00250 0.00017
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.01193 -0.00968 -0.01973 -0.01684 -0.00067
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00378 -0.00287 -0.01600 -0.01403 -0.00045
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00472 0.00137 -0.00141 -0.00136 0.00001
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00251 -0.00129 -0.00132 -0.00108 -0.00007
|
|
18 10D 0 -0.00203 0.00122 0.00173 0.00145 0.00007
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00305 -0.00120 -0.00032 -0.00020 -0.00002
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00402 -0.00213 -0.00245 -0.00202 -0.00010
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00079 -0.00040 -0.00040 -0.00032 -0.00003
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00248 0.00128 0.00137 0.00113 0.00005
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00779 -0.00938 -0.03385 -0.03031 0.00381
|
|
48 2S -0.00938 0.01280 0.03847 0.03361 -0.00060
|
|
49 3S -0.03385 0.03847 0.09729 0.08374 0.00311
|
|
50 4S -0.03031 0.03361 0.08374 0.07202 0.00282
|
|
51 5S 0.00381 -0.00060 0.00311 0.00282 0.00002
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00593 0.00744 0.01976 0.01705 0.00058
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00405 0.00579 0.01595 0.01376 0.00057
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00151 0.00095 0.00138 0.00115 0.00010
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00090 0.00001 0.00134 0.00120 0.00001
|
|
64 10D 0 0.00043 0.00030 0.00174 0.00153 0.00004
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00228 -0.00091 -0.00032 -0.00022 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00170 -0.00127 -0.00246 -0.00210 -0.00006
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00099 -0.00026 0.00041 0.00038 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00155 -0.00093 -0.00138 -0.00116 -0.00004
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00406
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00316 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 0.00593 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.00744 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.01976 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.01705 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 -0.00400 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 -0.00324 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00034 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.00035 0.00000 0.00000 -0.00001
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PX 0.00000
|
|
62 9PY 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00003
|
|
64 10D 0 0.00000 0.00000 0.00003 0.00004
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.00004 -0.00005 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 -0.00002 -0.00003 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-1 0.00000
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00002
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-1 0.00000
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00008
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00000
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00000
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00003
|
|
87 14F+1 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.17009
|
|
2 2S 0.35594 0.18601
|
|
3 3S -0.01370 -0.03683 0.19462
|
|
4 4S -0.00236 -0.01399 0.14125 0.14539
|
|
5 5S -0.00047 -0.00061 0.00269 0.00370 0.00035
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 -0.00226 -0.00325 0.00027
|
|
48 2S 0.00000 0.00002 -0.00660 -0.00879 0.00010
|
|
49 3S -0.00226 -0.00660 0.07209 0.08189 0.00228
|
|
50 4S -0.00325 -0.00879 0.08189 0.09905 0.00356
|
|
51 5S 0.00027 0.00010 0.00228 0.00356 0.00004
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00026 -0.00099 0.01048 0.00580 0.00004
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00083 -0.00277 0.01877 0.01259 0.00015
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00023 -0.00034 0.00155 0.00140 0.00006
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00007 0.00000 0.00093 0.00118 0.00001
|
|
64 10D 0 0.00004 -0.00007 0.00068 0.00018 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00063 0.00055 -0.00026 -0.00007 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00038 0.00064 -0.00236 -0.00116 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00016 0.00010 0.00009 0.00001 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00053 0.00064 -0.00071 -0.00012 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00812
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00405 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.00099 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.01048 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00580 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00249 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00168 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00021 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PX 0.00000
|
|
62 9PY 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00006
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00007
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-1 0.00000
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00005
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-1 0.00000
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00016
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00000
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00001
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00000
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00006
|
|
87 14F+1 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Li 1S 1.50473 0.75236 0.75236 0.00000
|
|
2 2S 0.47301 0.23651 0.23651 0.00000
|
|
3 3S 0.46458 0.23229 0.23229 0.00000
|
|
4 4S 0.46624 0.23312 0.23312 0.00000
|
|
5 5S 0.01215 0.00607 0.00607 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.03186 0.01593 0.01593 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.04117 0.02059 0.02059 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00310 0.00155 0.00155 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00230 0.00115 0.00115 0.00000
|
|
18 10D 0 0.00108 0.00054 0.00054 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00088 0.00044 0.00044 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00198 -0.00099 -0.00099 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00038 0.00019 0.00019 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00049 0.00025 0.00025 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Li 1S 1.50473 0.75236 0.75236 0.00000
|
|
48 2S 0.47301 0.23651 0.23651 0.00000
|
|
49 3S 0.46458 0.23229 0.23229 0.00000
|
|
50 4S 0.46624 0.23312 0.23312 0.00000
|
|
51 5S 0.01215 0.00607 0.00607 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.03186 0.01593 0.01593 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.04117 0.02059 0.02059 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00310 0.00155 0.00155 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00230 0.00115 0.00115 0.00000
|
|
64 10D 0 0.00108 0.00054 0.00054 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00088 0.00044 0.00044 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00198 -0.00099 -0.00099 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00038 0.00019 0.00019 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00049 0.00025 0.00025 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Li 2.591540 0.408460
|
|
2 Li 0.408460 2.591540
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 Li 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 Li 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 Li 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 66.3971
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.8446 YY= -16.8446 ZZ= -2.2630
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.8605 YY= -4.8605 ZZ= 9.7210
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -90.6462 YYYY= -90.6462 ZZZZ= -113.2354 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -30.2154 XXZZ= -39.8275 YYZZ= -39.8275
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.750130491837D+00 E-N=-3.794482935604D+01 KE= 1.488019467016D+01
|
|
Symmetry AG KE= 7.654871756165D+00
|
|
Symmetry B1G KE= 4.123496143144D-53
|
|
Symmetry B2G KE= 2.167140661908D-31
|
|
Symmetry B3G KE= 2.167140661908D-31
|
|
Symmetry AU KE= 1.165277404017D-53
|
|
Symmetry B1U KE= 7.225322913991D+00
|
|
Symmetry B2U KE= 7.817433082665D-34
|
|
Symmetry B3U KE= 7.817433082665D-34
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -2.454390 3.609798
|
|
2 (SGU)--O -2.454117 3.612661
|
|
3 (SGG)--O -0.180949 0.217638
|
|
4 (SGU)--V 0.002590 0.059293
|
|
5 (SGG)--V 0.012635 0.023755
|
|
6 (PIU)--V 0.015318 0.025247
|
|
7 (PIU)--V 0.015318 0.025247
|
|
8 (SGU)--V 0.019268 0.047749
|
|
9 (PIG)--V 0.025457 0.027032
|
|
10 (PIG)--V 0.025457 0.027032
|
|
11 (SGG)--V 0.034336 0.039253
|
|
12 (SGU)--V 0.044977 0.079376
|
|
13 (PIU)--V 0.045884 0.080487
|
|
14 (PIU)--V 0.045884 0.080487
|
|
15 (SGG)--V 0.052498 0.094366
|
|
16 (PIG)--V 0.073476 0.087694
|
|
17 (PIG)--V 0.073476 0.087694
|
|
18 (SGU)--V 0.103494 0.164663
|
|
19 (DLTG)--V 0.104613 0.106007
|
|
20 (DLTG)--V 0.104613 0.106007
|
|
21 (SGG)--V 0.123788 0.181317
|
|
22 (PIU)--V 0.126162 0.150332
|
|
23 (PIU)--V 0.126162 0.150332
|
|
24 (SGU)--V 0.130719 0.144672
|
|
25 (SGG)--V 0.132434 0.198081
|
|
26 (DLTU)--V 0.134985 0.138295
|
|
27 (DLTU)--V 0.134985 0.138295
|
|
28 (PIG)--V 0.147214 0.178491
|
|
29 (PIG)--V 0.147214 0.178491
|
|
30 (PIU)--V 0.150123 0.189714
|
|
31 (PIU)--V 0.150123 0.189714
|
|
32 (PIG)--V 0.216010 0.271149
|
|
33 (PIG)--V 0.216010 0.271149
|
|
34 (SGU)--V 0.221973 0.323752
|
|
35 (SGG)--V 0.248993 0.393733
|
|
36 (SGU)--V 0.304407 0.386837
|
|
37 (DLTG)--V 0.310683 0.333585
|
|
38 (DLTG)--V 0.310683 0.333585
|
|
39 (PHIU)--V 0.313538 0.315313
|
|
40 (PHIU)--V 0.313538 0.315313
|
|
41 (PIU)--V 0.322747 0.362401
|
|
42 (PIU)--V 0.322747 0.362401
|
|
43 (DLTU)--V 0.351203 0.378820
|
|
44 (DLTU)--V 0.351203 0.378820
|
|
45 (SGG)--V 0.355804 0.451542
|
|
46 (DLTG)--V 0.355878 0.366978
|
|
47 (DLTG)--V 0.355878 0.366978
|
|
48 (PHIG)--V 0.372113 0.378897
|
|
49 (PHIG)--V 0.372113 0.378897
|
|
50 (SGG)--V 0.374556 0.413023
|
|
51 (PIG)--V 0.388703 0.416066
|
|
52 (PIG)--V 0.388703 0.416066
|
|
53 (PIU)--V 0.410323 0.490164
|
|
54 (PIU)--V 0.410323 0.490164
|
|
55 (SGU)--V 0.423073 0.493945
|
|
56 (DLTU)--V 0.463295 0.475375
|
|
57 (DLTU)--V 0.463295 0.475375
|
|
58 (SGU)--V 0.501658 0.786225
|
|
59 (PIG)--V 0.503959 0.749654
|
|
60 (PIG)--V 0.503959 0.749654
|
|
61 (PIU)--V 0.551134 0.805563
|
|
62 (PIU)--V 0.551134 0.805563
|
|
63 (PIG)--V 0.597491 0.678196
|
|
64 (PIG)--V 0.597491 0.678196
|
|
65 (SGU)--V 0.616237 0.921526
|
|
66 (SGG)--V 0.791087 1.054284
|
|
67 (PIU)--V 0.795137 0.900124
|
|
68 (PIU)--V 0.795137 0.900124
|
|
69 (SGG)--V 0.811706 1.119390
|
|
70 (DLTG)--V 0.814202 0.918970
|
|
71 (DLTG)--V 0.814202 0.918970
|
|
72 (DLTU)--V 0.848982 0.965325
|
|
73 (DLTU)--V 0.848982 0.965325
|
|
74 (PIG)--V 0.897851 1.018869
|
|
75 (PIG)--V 0.897851 1.018869
|
|
76 (DLTG)--V 0.910303 0.981873
|
|
77 (DLTG)--V 0.910303 0.981873
|
|
78 (PHIU)--V 0.928939 0.990965
|
|
79 (PHIU)--V 0.928939 0.990965
|
|
80 (SGU)--V 0.947296 1.072478
|
|
81 (PHIG)--V 0.986226 1.052362
|
|
82 (PHIG)--V 0.986226 1.052362
|
|
83 (SGG)--V 1.013559 1.155543
|
|
84 (PIU)--V 1.020414 1.108198
|
|
85 (PIU)--V 1.020414 1.108198
|
|
86 (DLTU)--V 1.102537 1.177651
|
|
87 (DLTU)--V 1.102537 1.177651
|
|
88 (SGU)--V 1.186661 1.501776
|
|
89 (PIG)--V 1.247707 1.370075
|
|
90 (PIG)--V 1.247707 1.370075
|
|
91 (SGG)--V 2.964086 7.471663
|
|
92 (SGU)--V 3.402125 8.184673
|
|
Total kinetic energy from orbitals= 1.488019467016D+01
|
|
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 Li(7) 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 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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 6.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Li2\LOOS\05-Apr-2019\
|
|
0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.721279
|
|
87\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.8716428\MP2=-14.892941
|
|
6\MP3=-14.8982906\PUHF=-14.8716428\PMP2-0=-14.8929416\MP4SDQ=-14.90089
|
|
8\CCSD=-14.9033422\CCSD(T)=-14.9033422\RMSD=4.732e-09\PG=D*H [C*(Li1.L
|
|
i1)]\\@
|
|
|
|
|
|
Statistics are no substitute for judgment.
|
|
-- Henry Clay
|
|
Job cpu time: 0 days 0 hours 3 minutes 9.2 seconds.
|
|
File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 07:45:34 2019.
|