5016 lines
326 KiB
Plaintext
5016 lines
326 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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AtFile(1): Li.gbs
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-35809.inp" -scrdir="/mnt/beegfs/tmpdir/44040/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35810.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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9-Apr-2019
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******************************************
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---------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) GEN 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=7,11=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=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Apr 9 11:31:56 2019, MaxMem= 0 cpu: 0.0
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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 Tue Apr 9 11:31:56 2019, MaxMem= 33554432 cpu: 0.1
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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 Tue Apr 9 11:31:56 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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General basis read from cards: (5D, 7F)
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Centers: 1 2
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S 9 1.00
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Exponent= 5.9880000000D+03 Coefficients= 1.3300000000D-04
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Exponent= 8.9890000000D+02 Coefficients= 1.0250000000D-03
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Exponent= 2.0590000000D+02 Coefficients= 5.2720000000D-03
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Exponent= 5.9240000000D+01 Coefficients= 2.0929000000D-02
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Exponent= 1.9870000000D+01 Coefficients= 6.6340000000D-02
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Exponent= 7.4060000000D+00 Coefficients= 1.6577500000D-01
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Exponent= 2.9300000000D+00 Coefficients= 3.1503800000D-01
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Exponent= 1.1890000000D+00 Coefficients= 3.9352300000D-01
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Exponent= 4.7980000000D-01 Coefficients= 1.9087000000D-01
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S 9 1.00
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Exponent= 5.9880000000D+03 Coefficients= -2.1000000000D-05
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Exponent= 8.9890000000D+02 Coefficients= -1.6100000000D-04
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Exponent= 2.0590000000D+02 Coefficients= -8.2000000000D-04
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Exponent= 5.9240000000D+01 Coefficients= -3.3260000000D-03
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Exponent= 1.9870000000D+01 Coefficients= -1.0519000000D-02
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Exponent= 7.4060000000D+00 Coefficients= -2.8097000000D-02
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Exponent= 2.9300000000D+00 Coefficients= -5.5936000000D-02
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Exponent= 1.1890000000D+00 Coefficients= -9.9237000000D-02
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Exponent= 4.7980000000D-01 Coefficients= -1.1218900000D-01
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S 1 1.00
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Exponent= 7.5090000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 2.8320000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 1.9740000000D+00 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 6.8300000000D-01 Coefficients= 1.0000000000D+00
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P 3 1.00
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Exponent= 3.2660000000D+00 Coefficients= 8.6300000000D-03
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Exponent= 6.5110000000D-01 Coefficients= 4.7538000000D-02
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Exponent= 1.6960000000D-01 Coefficients= 2.0977200000D-01
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P 1 1.00
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Exponent= 5.5780000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 2.0500000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 7.3200000000D+00 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 1.8750000000D+00 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.8740000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 8.0100000000D-02 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 4.9120000000D+00 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 1.8290000000D-01 Coefficients= 1.0000000000D+00
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****
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 66 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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0.1974000000D+01 0.1000000000D+01
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Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 2.571236842617
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0.6830000000D+00 0.1000000000D+01
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Atom Li1 Shell 7 P 3 bf 7 - 9 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 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 2.571236842617
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0.5578000000D-01 0.1000000000D+01
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Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 2.571236842617
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0.2050000000D-01 0.1000000000D+01
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Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 2.571236842617
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0.7320000000D+01 0.1000000000D+01
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Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 2.571236842617
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0.1875000000D+01 0.1000000000D+01
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Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 2.571236842617
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0.1874000000D+00 0.1000000000D+01
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Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 2.571236842617
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0.8010000000D-01 0.1000000000D+01
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Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 2.571236842617
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0.4912000000D+01 0.1000000000D+01
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Atom Li1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 2.571236842617
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0.1829000000D+00 0.1000000000D+01
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Atom Li2 Shell 16 S 8 bf 44 - 44 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 17 S 7 bf 45 - 45 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 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 -2.571236842617
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0.7509000000D-01 0.1000000000D+01
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Atom Li2 Shell 19 S 1 bf 47 - 47 0.000000000000 0.000000000000 -2.571236842617
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0.2832000000D-01 0.1000000000D+01
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Atom Li2 Shell 20 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.571236842617
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0.1974000000D+01 0.1000000000D+01
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Atom Li2 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.571236842617
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0.6830000000D+00 0.1000000000D+01
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Atom Li2 Shell 22 P 3 bf 50 - 52 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 23 P 1 bf 53 - 55 0.000000000000 0.000000000000 -2.571236842617
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0.5578000000D-01 0.1000000000D+01
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Atom Li2 Shell 24 P 1 bf 56 - 58 0.000000000000 0.000000000000 -2.571236842617
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0.2050000000D-01 0.1000000000D+01
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Atom Li2 Shell 25 P 1 bf 59 - 61 0.000000000000 0.000000000000 -2.571236842617
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0.7320000000D+01 0.1000000000D+01
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Atom Li2 Shell 26 P 1 bf 62 - 64 0.000000000000 0.000000000000 -2.571236842617
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0.1875000000D+01 0.1000000000D+01
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Atom Li2 Shell 27 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.571236842617
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0.1874000000D+00 0.1000000000D+01
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Atom Li2 Shell 28 D 1 bf 70 - 74 0.000000000000 0.000000000000 -2.571236842617
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0.8010000000D-01 0.1000000000D+01
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Atom Li2 Shell 29 D 1 bf 75 - 79 0.000000000000 0.000000000000 -2.571236842617
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0.4912000000D+01 0.1000000000D+01
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Atom Li2 Shell 30 F 1 bf 80 - 86 0.000000000000 0.000000000000 -2.571236842617
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0.1829000000D+00 0.1000000000D+01
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There are 23 symmetry adapted cartesian basis functions of AG symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 11 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 4 symmetry adapted cartesian basis functions of AU symmetry.
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There are 23 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 11 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 4 symmetry adapted basis functions of B1G symmetry.
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There are 10 symmetry adapted basis functions of B2G symmetry.
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There are 10 symmetry adapted basis functions of B3G symmetry.
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There are 4 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 10 symmetry adapted basis functions of B2U symmetry.
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There are 10 symmetry adapted basis functions of B3U symmetry.
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86 basis functions, 136 primitive gaussians, 98 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 Tue Apr 9 11:31:57 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 86 RedAO= T EigKep= 9.98D-04 NBF= 19 4 10 10 4 19 10 10
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NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 19 4 10 10 4 19 10 10
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Leave Link 302 at Tue Apr 9 11:31:57 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Apr 9 11:31:57 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.05D-02 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.
|
|
Harris En= -14.8443038413037
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG)
|
|
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
|
|
(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG)
|
|
(SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
|
(SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU)
|
|
(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (SGG) (DLTG)
|
|
(DLTG) (DLTU) (DLTU) (PHIG) (PHIG) (SGG) (PIG)
|
|
(PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGU) (PIG)
|
|
(PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG)
|
|
(SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU)
|
|
(DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU)
|
|
(PIU) (SGG) (PIG) (PIG) (SGU)
|
|
The electronic state of the initial guess is 1-SGG.
|
|
Leave Link 401 at Tue Apr 9 11:31:57 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9037805.
|
|
IVT= 48982 IEndB= 48982 NGot= 33554432 MDV= 31677961
|
|
LenX= 31677961 LenY= 31667916
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -14.8537737338019
|
|
DIIS: error= 2.48D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -14.8537737338019 IErMin= 1 ErrMin= 2.48D-02
|
|
ErrMax= 2.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 1.55D-02
|
|
IDIUse=3 WtCom= 7.52D-01 WtEn= 2.48D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
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=2.28D-03 MaxDP=4.60D-02 OVMax= 1.07D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -14.8615840953202 Delta-E= -0.007810361518 Rises=F Damp=T
|
|
DIIS: error= 1.43D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -14.8615840953202 IErMin= 2 ErrMin= 1.43D-02
|
|
ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-03 BMatP= 1.55D-02
|
|
IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01
|
|
Coeff-Com: -0.118D+01 0.218D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.102D+01 0.202D+01
|
|
Gap= 0.184 Goal= None Shift= 0.000
|
|
RMSDP=1.72D-03 MaxDP=3.58D-02 DE=-7.81D-03 OVMax= 3.09D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -14.8715523399928 Delta-E= -0.009968244673 Rises=F Damp=F
|
|
DIIS: error= 1.36D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -14.8715523399928 IErMin= 3 ErrMin= 1.36D-03
|
|
ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 4.73D-03
|
|
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02
|
|
Coeff-Com: 0.514D+00-0.960D+00 0.145D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.507D+00-0.947D+00 0.144D+01
|
|
Gap= 0.187 Goal= None Shift= 0.000
|
|
RMSDP=2.33D-04 MaxDP=5.55D-03 DE=-9.97D-03 OVMax= 1.42D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -14.8716594594575 Delta-E= -0.000107119465 Rises=F Damp=F
|
|
DIIS: error= 2.02D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -14.8716594594575 IErMin= 4 ErrMin= 2.02D-04
|
|
ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-07 BMatP= 2.69D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03
|
|
Coeff-Com: -0.857D-01 0.164D+00-0.385D+00 0.131D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.855D-01 0.164D+00-0.384D+00 0.131D+01
|
|
Gap= 0.187 Goal= None Shift= 0.000
|
|
RMSDP=2.76D-05 MaxDP=5.37D-04 DE=-1.07D-04 OVMax= 2.98D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -14.8716635196732 Delta-E= -0.000004060216 Rises=F Damp=F
|
|
DIIS: error= 3.96D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -14.8716635196732 IErMin= 5 ErrMin= 3.96D-05
|
|
ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 6.75D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.353D-01-0.678D-01 0.166D+00-0.671D+00 0.154D+01
|
|
Coeff: 0.353D-01-0.678D-01 0.166D+00-0.671D+00 0.154D+01
|
|
Gap= 0.187 Goal= None Shift= 0.000
|
|
RMSDP=1.25D-05 MaxDP=3.48D-04 DE=-4.06D-06 OVMax= 7.94D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -14.8716637570048 Delta-E= -0.000000237332 Rises=F Damp=F
|
|
DIIS: error= 3.81D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -14.8716637570048 IErMin= 6 ErrMin= 3.81D-06
|
|
ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 1.97D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.373D-02 0.719D-02-0.184D-01 0.796D-01-0.301D+00 0.124D+01
|
|
Coeff: -0.373D-02 0.719D-02-0.184D-01 0.796D-01-0.301D+00 0.124D+01
|
|
Gap= 0.187 Goal= None Shift= 0.000
|
|
RMSDP=2.33D-06 MaxDP=6.15D-05 DE=-2.37D-07 OVMax= 1.09D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -14.8716637608332 Delta-E= -0.000000003828 Rises=F Damp=F
|
|
DIIS: error= 3.09D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -14.8716637608332 IErMin= 7 ErrMin= 3.09D-07
|
|
ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 3.18D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.642D-03-0.124D-02 0.326D-02-0.139D-01 0.625D-01-0.323D+00
|
|
Coeff-Com: 0.127D+01
|
|
Coeff: 0.642D-03-0.124D-02 0.326D-02-0.139D-01 0.625D-01-0.323D+00
|
|
Coeff: 0.127D+01
|
|
Gap= 0.187 Goal= None Shift= 0.000
|
|
RMSDP=2.03D-07 MaxDP=3.41D-06 DE=-3.83D-09 OVMax= 7.17D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -14.8716637608565 Delta-E= -0.000000000023 Rises=F Damp=F
|
|
DIIS: error= 4.34D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -14.8716637608565 IErMin= 8 ErrMin= 4.34D-08
|
|
ErrMax= 4.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-14 BMatP= 2.52D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.390D-04-0.736D-04 0.161D-03-0.742D-03-0.271D-03 0.188D-01
|
|
Coeff-Com: -0.221D+00 0.120D+01
|
|
Coeff: 0.390D-04-0.736D-04 0.161D-03-0.742D-03-0.271D-03 0.188D-01
|
|
Coeff: -0.221D+00 0.120D+01
|
|
Gap= 0.187 Goal= None Shift= 0.000
|
|
RMSDP=2.92D-08 MaxDP=4.98D-07 DE=-2.33D-11 OVMax= 1.28D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -14.8716637608571 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 7.30D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -14.8716637608571 IErMin= 9 ErrMin= 7.30D-09
|
|
ErrMax= 7.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-15 BMatP= 5.68D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.110D-04-0.216D-04 0.603D-04-0.208D-03 0.173D-02-0.135D-01
|
|
Coeff-Com: 0.101D+00-0.536D+00 0.145D+01
|
|
Coeff: 0.110D-04-0.216D-04 0.603D-04-0.208D-03 0.173D-02-0.135D-01
|
|
Coeff: 0.101D+00-0.536D+00 0.145D+01
|
|
Gap= 0.187 Goal= None Shift= 0.000
|
|
RMSDP=6.07D-09 MaxDP=1.39D-07 DE=-6.15D-13 OVMax= 2.40D-07
|
|
|
|
SCF Done: E(ROHF) = -14.8716637609 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.61D-08 -V/T= 1.9993
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.488164891540D+01 PE=-3.794894334395D+01 EE= 6.445500175856D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Apr 9 11:31:58 2019, MaxMem= 33554432 cpu: 0.7
|
|
(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
|
|
Range of M.O.s used for correlation: 1 86
|
|
NBasis= 86 NAE= 3 NBE= 3 NFC= 0 NFV= 0
|
|
NROrb= 86 NOA= 3 NOB= 3 NVA= 83 NVB= 83
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.11535062D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.11535062D+02
|
|
|
|
Singles contribution to E2= -0.7190712010D-16
|
|
Leave Link 801 at Tue Apr 9 11:31:59 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 3 LenV= 33160403
|
|
LASXX= 123526 LTotXX= 123526 LenRXX= 253629
|
|
LTotAB= 130103 MaxLAS= 666930 LenRXY= 0
|
|
NonZer= 377155 LenScr= 1048576 LnRSAI= 666930
|
|
LnScr1= 1441792 LExtra= 0 Total= 3410927
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 3 LenV= 33160403
|
|
LASXX= 123526 LTotXX= 123526 LenRXX= 243580
|
|
LTotAB= 120054 MaxLAS= 666930 LenRXY= 0
|
|
NonZer= 367106 LenScr= 1048576 LnRSAI= 666930
|
|
LnScr1= 1441792 LExtra= 0 Total= 3400878
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1055900114D-03 E2= -0.5789130568D-03
|
|
alpha-beta T2 = 0.3886092134D-01 E2= -0.9502868300D-01
|
|
beta-beta T2 = 0.1055900114D-03 E2= -0.5789130568D-03
|
|
ANorm= 0.1019348861D+01
|
|
E2 = -0.9618650912D-01 EUMP2 = -0.14967850269974D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.14871663761D+02 E(PMP2)= -0.14967850270D+02
|
|
Leave Link 804 at Tue Apr 9 11:32:00 2019, MaxMem= 33554432 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=8953213.
|
|
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= 3741 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= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
MP4(R+Q)= 0.13950472D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0502161D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0951277985
|
|
E3= -0.12879979D-01 EROMP3= -0.14980730249D+02
|
|
E4(SDQ)= -0.32674653D-02 ROMP4(SDQ)= -0.14983997714D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.95116016E-01 E(Corr)= -14.966779777
|
|
NORM(A)= 0.10178498D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 9.8663640D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0972102348
|
|
DE(Corr)= -0.10776048 E(CORR)= -14.979424238 Delta=-1.26D-02
|
|
NORM(A)= 0.10195888D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 8.9514431D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1003737543
|
|
DE(Corr)= -0.10837049 E(CORR)= -14.980034246 Delta=-6.10D-04
|
|
NORM(A)= 0.10238334D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 7.3573125D-02 conv= 1.00D-05.
|
|
RLE energy= 0.0250891139
|
|
DE(Corr)= -0.10948909 E(CORR)= -14.981152849 Delta=-1.12D-03
|
|
NORM(A)= 0.13413363D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 5.6042745D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1015277213
|
|
DE(Corr)= -0.53553096E-01 E(CORR)= -14.925216856 Delta= 5.59D-02
|
|
NORM(A)= 0.10306379D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 6.2172059D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1177015775
|
|
DE(Corr)= -0.11055877 E(CORR)= -14.982222529 Delta=-5.70D-02
|
|
NORM(A)= 0.10669941D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 2.4260363D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1143660331
|
|
DE(Corr)= -0.11605955 E(CORR)= -14.987723307 Delta=-5.50D-03
|
|
NORM(A)= 0.10508551D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.4893589D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1144628470
|
|
DE(Corr)= -0.11443493 E(CORR)= -14.986098690 Delta= 1.62D-03
|
|
NORM(A)= 0.10513519D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 4.9624901D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1145719422
|
|
DE(Corr)= -0.11449626 E(CORR)= -14.986160019 Delta=-6.13D-05
|
|
NORM(A)= 0.10518193D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 3.8465752D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1145276383
|
|
DE(Corr)= -0.11454885 E(CORR)= -14.986212614 Delta=-5.26D-05
|
|
NORM(A)= 0.10516180D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 4.3771463D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1145255384
|
|
DE(Corr)= -0.11452694 E(CORR)= -14.986190702 Delta= 2.19D-05
|
|
NORM(A)= 0.10516073D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.5371966D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1145261596
|
|
DE(Corr)= -0.11452586 E(CORR)= -14.986189618 Delta= 1.08D-06
|
|
NORM(A)= 0.10516098D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 5.1832469D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1145261599
|
|
DE(Corr)= -0.11452616 E(CORR)= -14.986189917 Delta=-2.99D-07
|
|
NORM(A)= 0.10516098D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.4704275D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1145261599
|
|
DE(Corr)= -0.11452616 E(CORR)= -14.986189925 Delta=-7.70D-09
|
|
NORM(A)= 0.10516098D+01
|
|
CI/CC converged in 14 iterations to DelEn=-7.70D-09 Conv= 1.00D-07 ErrA1= 1.47D-06 Conv= 1.00D-05
|
|
Largest amplitude= 9.23D-02
|
|
Time for triples= 20.73 seconds.
|
|
T4(CCSD)= -0.49443933D-03
|
|
T5(CCSD)= 0.71043994D-05
|
|
CCSD(T)= -0.14986677260D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 11:35:53 2019, MaxMem= 33554432 cpu: 24.9
|
|
(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) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
|
|
(PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG)
|
|
(SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
|
(SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU)
|
|
(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG)
|
|
(SGG) (DLTU) (DLTU) (PHIG) (PHIG) (SGG) (PIG)
|
|
(PIG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG)
|
|
(PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG)
|
|
(SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU)
|
|
(DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU)
|
|
(PIU) (PIG) (PIG) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -2.45380 -2.45353 -0.18082
|
|
Alpha virt. eigenvalues -- 0.00601 0.02735 0.02735 0.03808 0.05570
|
|
Alpha virt. eigenvalues -- 0.05570 0.06566 0.10969 0.11642 0.11642
|
|
Alpha virt. eigenvalues -- 0.14602 0.15474 0.16252 0.16252 0.21759
|
|
Alpha virt. eigenvalues -- 0.21759 0.24209 0.25385 0.25385 0.27770
|
|
Alpha virt. eigenvalues -- 0.27770 0.31155 0.35788 0.35788 0.37316
|
|
Alpha virt. eigenvalues -- 0.45619 0.45619 0.46781 0.46781 0.48932
|
|
Alpha virt. eigenvalues -- 0.53853 0.69135 0.69135 0.70762 0.70762
|
|
Alpha virt. eigenvalues -- 0.73328 0.73328 0.74316 0.74316 0.75639
|
|
Alpha virt. eigenvalues -- 0.77088 0.77088 0.80790 0.80790 0.82004
|
|
Alpha virt. eigenvalues -- 0.83575 0.83575 0.89894 0.90062 0.90062
|
|
Alpha virt. eigenvalues -- 0.95020 0.95020 1.03885 1.13562 1.13562
|
|
Alpha virt. eigenvalues -- 1.22359 1.32783 3.44265 3.44265 3.46064
|
|
Alpha virt. eigenvalues -- 3.49515 3.49515 3.73270 3.81163 3.95215
|
|
Alpha virt. eigenvalues -- 14.87664 14.87664 14.87684 14.87684 14.87911
|
|
Alpha virt. eigenvalues -- 14.87911 14.88012 14.88845 14.88845 14.89158
|
|
Alpha virt. eigenvalues -- 15.86330 15.98811 18.24856 18.24856 18.28057
|
|
Alpha virt. eigenvalues -- 18.28057 18.28070 18.59893
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V
|
|
Eigenvalues -- -2.45380 -2.45353 -0.18082 0.00601 0.02735
|
|
1 1 Li 1S 0.53733 0.53737 -0.08793 0.04184 0.00000
|
|
2 2S -0.19731 -0.20127 0.09652 -0.10350 0.00000
|
|
3 3S 0.00205 0.00128 0.28323 -0.18770 0.00000
|
|
4 4S 0.00010 -0.00127 0.29342 0.76808 0.00000
|
|
5 5S 0.00023 -0.00036 -0.00273 -0.00580 0.00000
|
|
6 6S 0.00164 -0.00079 -0.01447 -0.03120 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.08903
|
|
9 7PZ 0.00294 0.00390 -0.05900 -0.04088 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.00080
|
|
12 8PZ -0.00281 -0.00060 -0.05947 -0.16646 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.50745
|
|
15 9PZ 0.00075 0.00044 -0.01144 -0.76693 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
18 10PZ -0.00006 -0.00003 -0.00014 -0.00017 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00200
|
|
21 11PZ 0.00148 0.00125 -0.00103 -0.00010 0.00000
|
|
22 12D 0 -0.00003 -0.00155 0.00478 -0.01208 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00500
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00159 -0.00010 0.00399 0.03243 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00744
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00001 0.00000 0.00006 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00075 0.00092 -0.00113 0.00194 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00268
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.53733 -0.53737 -0.08793 -0.04184 0.00000
|
|
45 2S -0.19731 0.20127 0.09652 0.10350 0.00000
|
|
46 3S 0.00205 -0.00128 0.28323 0.18770 0.00000
|
|
47 4S 0.00010 0.00127 0.29342 -0.76808 0.00000
|
|
48 5S 0.00023 0.00036 -0.00273 0.00580 0.00000
|
|
49 6S 0.00164 0.00079 -0.01447 0.03120 0.00000
|
|
50 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 0.00000 0.00000 0.00000 0.08903
|
|
52 7PZ -0.00294 0.00390 0.05900 -0.04088 0.00000
|
|
53 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.00000 0.00000 -0.00080
|
|
55 8PZ 0.00281 -0.00060 0.05947 -0.16646 0.00000
|
|
56 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.00000 0.00000 0.00000 0.50745
|
|
58 9PZ -0.00075 0.00044 0.01144 -0.76693 0.00000
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
61 10PZ 0.00006 -0.00003 0.00014 -0.00017 0.00000
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000 -0.00200
|
|
64 11PZ -0.00148 0.00125 0.00103 -0.00010 0.00000
|
|
65 12D 0 -0.00003 0.00155 0.00478 0.01208 0.00000
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00500
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00159 0.00010 0.00399 -0.03243 0.00000
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00744
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 -0.00001 0.00000 0.00006 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00075 0.00092 0.00113 0.00194 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00268
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- 0.02735 0.03808 0.05570 0.05570 0.06566
|
|
1 1 Li 1S 0.00000 0.00773 0.00000 0.00000 -0.05034
|
|
2 2S 0.00000 -0.10516 0.00000 0.00000 -0.00854
|
|
3 3S 0.00000 -0.25439 0.00000 0.00000 0.03061
|
|
4 4S 0.00000 0.64816 0.00000 0.00000 5.98831
|
|
5 5S 0.00000 -0.01104 0.00000 0.00000 -0.00874
|
|
6 6S 0.00000 -0.06294 0.00000 0.00000 -0.05498
|
|
7 7PX 0.08903 0.00000 0.00000 0.06874 0.00000
|
|
8 7PY 0.00000 0.00000 0.06874 0.00000 0.00000
|
|
9 7PZ 0.00000 0.11022 0.00000 0.00000 0.03013
|
|
10 8PX -0.00080 0.00000 0.00000 -0.24229 0.00000
|
|
11 8PY 0.00000 0.00000 -0.24229 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.05098 0.00000 0.00000 -0.74888
|
|
13 9PX 0.50745 0.00000 0.00000 1.61019 0.00000
|
|
14 9PY 0.00000 0.00000 1.61019 0.00000 0.00000
|
|
15 9PZ 0.00000 0.98483 0.00000 0.00000 -2.24276
|
|
16 10PX 0.00033 0.00000 0.00000 0.00025 0.00000
|
|
17 10PY 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00036 0.00000 0.00000 0.00014
|
|
19 11PX -0.00200 0.00000 0.00000 -0.00363 0.00000
|
|
20 11PY 0.00000 0.00000 -0.00363 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.00337 0.00000 0.00000 0.00117
|
|
22 12D 0 0.00000 0.00323 0.00000 0.00000 -0.04897
|
|
23 12D+1 -0.00500 0.00000 0.00000 0.01081 0.00000
|
|
24 12D-1 0.00000 0.00000 0.01081 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.01547 0.00000 0.00000 0.31355
|
|
28 13D+1 0.00744 0.00000 0.00000 0.04746 0.00000
|
|
29 13D-1 0.00000 0.00000 0.04746 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
33 14D+1 -0.00001 0.00000 0.00000 0.00004 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00731 0.00000 0.00000 -0.00486
|
|
38 15F+1 0.00268 0.00000 0.00000 -0.01400 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.01400 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00773 0.00000 0.00000 0.05034
|
|
45 2S 0.00000 -0.10516 0.00000 0.00000 0.00854
|
|
46 3S 0.00000 -0.25439 0.00000 0.00000 -0.03061
|
|
47 4S 0.00000 0.64816 0.00000 0.00000 -5.98831
|
|
48 5S 0.00000 -0.01104 0.00000 0.00000 0.00874
|
|
49 6S 0.00000 -0.06294 0.00000 0.00000 0.05498
|
|
50 7PX 0.08903 0.00000 0.00000 -0.06874 0.00000
|
|
51 7PY 0.00000 0.00000 -0.06874 0.00000 0.00000
|
|
52 7PZ 0.00000 -0.11022 0.00000 0.00000 0.03013
|
|
53 8PX -0.00080 0.00000 0.00000 0.24229 0.00000
|
|
54 8PY 0.00000 0.00000 0.24229 0.00000 0.00000
|
|
55 8PZ 0.00000 0.05098 0.00000 0.00000 -0.74888
|
|
56 9PX 0.50745 0.00000 0.00000 -1.61019 0.00000
|
|
57 9PY 0.00000 0.00000 -1.61019 0.00000 0.00000
|
|
58 9PZ 0.00000 -0.98483 0.00000 0.00000 -2.24276
|
|
59 10PX 0.00033 0.00000 0.00000 -0.00025 0.00000
|
|
60 10PY 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
61 10PZ 0.00000 -0.00036 0.00000 0.00000 0.00014
|
|
62 11PX -0.00200 0.00000 0.00000 0.00363 0.00000
|
|
63 11PY 0.00000 0.00000 0.00363 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00337 0.00000 0.00000 0.00117
|
|
65 12D 0 0.00000 0.00323 0.00000 0.00000 0.04897
|
|
66 12D+1 0.00500 0.00000 0.00000 0.01081 0.00000
|
|
67 12D-1 0.00000 0.00000 0.01081 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.01547 0.00000 0.00000 -0.31355
|
|
71 13D+1 -0.00744 0.00000 0.00000 0.04746 0.00000
|
|
72 13D-1 0.00000 0.00000 0.04746 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
76 14D+1 0.00001 0.00000 0.00000 0.00004 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00731 0.00000 0.00000 -0.00486
|
|
81 15F+1 0.00268 0.00000 0.00000 0.01400 0.00000
|
|
82 15F-1 0.00000 0.00000 0.01400 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 0.10969 0.11642 0.11642 0.14602 0.15474
|
|
1 1 Li 1S -0.01996 0.00000 0.00000 -0.03159 0.05889
|
|
2 2S 0.27895 0.00000 0.00000 0.75398 0.61459
|
|
3 3S 0.73504 0.00000 0.00000 1.49613 1.13336
|
|
4 4S -0.40269 0.00000 0.00000 -1.09274 10.24519
|
|
5 5S 0.02927 0.00000 0.00000 0.08531 0.08949
|
|
6 6S 0.16795 0.00000 0.00000 0.47323 0.45082
|
|
7 7PX 0.00000 0.04730 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.04730 0.00000 0.00000
|
|
9 7PZ -0.11032 0.00000 0.00000 0.00601 -0.06721
|
|
10 8PX 0.00000 0.87340 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.87340 0.00000 0.00000
|
|
12 8PZ -0.57950 0.00000 0.00000 0.63882 -5.00027
|
|
13 9PX 0.00000 -0.66891 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.66891 0.00000 0.00000
|
|
15 9PZ 1.13918 0.00000 0.00000 -0.32693 -1.77944
|
|
16 10PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
18 10PZ -0.00013 0.00000 0.00000 0.00000 -0.00036
|
|
19 11PX 0.00000 0.01076 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.01076 0.00000 0.00000
|
|
21 11PZ -0.00400 0.00000 0.00000 0.01046 0.00089
|
|
22 12D 0 0.05118 0.00000 0.00000 0.02537 -0.00966
|
|
23 12D+1 0.00000 -0.00466 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.00466 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.21383 0.00000 0.00000 -0.05183 1.05021
|
|
28 13D+1 0.00000 0.02986 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.02986 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00004 0.00000 0.00000 0.00009 -0.00011
|
|
33 14D+1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.02214 0.00000 0.00000 0.04389 -0.09407
|
|
38 15F+1 0.00000 -0.00308 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.00308 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S -0.01996 0.00000 0.00000 -0.03159 -0.05889
|
|
45 2S 0.27895 0.00000 0.00000 0.75398 -0.61459
|
|
46 3S 0.73504 0.00000 0.00000 1.49613 -1.13336
|
|
47 4S -0.40269 0.00000 0.00000 -1.09274 -10.24519
|
|
48 5S 0.02927 0.00000 0.00000 0.08531 -0.08949
|
|
49 6S 0.16795 0.00000 0.00000 0.47323 -0.45082
|
|
50 7PX 0.00000 0.04730 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 0.00000 0.04730 0.00000 0.00000
|
|
52 7PZ 0.11032 0.00000 0.00000 -0.00601 -0.06721
|
|
53 8PX 0.00000 0.87340 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.87340 0.00000 0.00000
|
|
55 8PZ 0.57950 0.00000 0.00000 -0.63882 -5.00027
|
|
56 9PX 0.00000 -0.66891 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.00000 -0.66891 0.00000 0.00000
|
|
58 9PZ -1.13918 0.00000 0.00000 0.32693 -1.77944
|
|
59 10PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
61 10PZ 0.00013 0.00000 0.00000 0.00000 -0.00036
|
|
62 11PX 0.00000 0.01076 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.01076 0.00000 0.00000
|
|
64 11PZ 0.00400 0.00000 0.00000 -0.01046 0.00089
|
|
65 12D 0 0.05118 0.00000 0.00000 0.02537 0.00966
|
|
66 12D+1 0.00000 0.00466 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00466 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 -0.21383 0.00000 0.00000 -0.05183 -1.05021
|
|
71 13D+1 0.00000 -0.02986 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 -0.02986 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00004 0.00000 0.00000 0.00009 0.00011
|
|
76 14D+1 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 -0.02214 0.00000 0.00000 -0.04389 -0.09407
|
|
81 15F+1 0.00000 -0.00308 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 -0.00308 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (SGU)--V
|
|
Eigenvalues -- 0.16252 0.16252 0.21759 0.21759 0.24209
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.04970
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.70187
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.16387
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 4.81058
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.07860
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.40787
|
|
7 7PX 0.00000 -0.04839 0.00000 0.00000 0.00000
|
|
8 7PY -0.04839 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04351
|
|
10 8PX 0.00000 -1.20282 0.00000 0.00000 0.00000
|
|
11 8PY -1.20282 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.35972
|
|
13 9PX 0.00000 1.23434 0.00000 0.00000 0.00000
|
|
14 9PY 1.23434 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -1.39661
|
|
16 10PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
17 10PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
19 11PX 0.00000 -0.01200 0.00000 0.00000 0.00000
|
|
20 11PY -0.01200 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00708
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.16632
|
|
23 12D+1 0.00000 0.01412 0.00000 0.00000 0.00000
|
|
24 12D-1 0.01412 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.15103 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.15103 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.78739
|
|
28 13D+1 0.00000 -0.10601 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.10601 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.70710 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.70710 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00036
|
|
33 14D+1 0.00000 -0.00015 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.00015 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00034 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.05408
|
|
38 15F+1 0.00000 -0.02724 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.02724 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.02259 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.02259 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.04970
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 0.70187
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 1.16387
|
|
47 4S 0.00000 0.00000 0.00000 0.00000 -4.81058
|
|
48 5S 0.00000 0.00000 0.00000 0.00000 0.07860
|
|
49 6S 0.00000 0.00000 0.00000 0.00000 0.40787
|
|
50 7PX 0.00000 0.04839 0.00000 0.00000 0.00000
|
|
51 7PY 0.04839 0.00000 0.00000 0.00000 0.00000
|
|
52 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04351
|
|
53 8PX 0.00000 1.20282 0.00000 0.00000 0.00000
|
|
54 8PY 1.20282 0.00000 0.00000 0.00000 0.00000
|
|
55 8PZ 0.00000 0.00000 0.00000 0.00000 -0.35972
|
|
56 9PX 0.00000 -1.23434 0.00000 0.00000 0.00000
|
|
57 9PY -1.23434 0.00000 0.00000 0.00000 0.00000
|
|
58 9PZ 0.00000 0.00000 0.00000 0.00000 -1.39661
|
|
59 10PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
60 10PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
62 11PX 0.00000 0.01200 0.00000 0.00000 0.00000
|
|
63 11PY 0.01200 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00000 0.00000 0.00708
|
|
65 12D 0 0.00000 0.00000 0.00000 0.00000 0.16632
|
|
66 12D+1 0.00000 0.01412 0.00000 0.00000 0.00000
|
|
67 12D-1 0.01412 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 -0.15103 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 -0.15103 0.00000
|
|
70 13D 0 0.00000 0.00000 0.00000 0.00000 -0.78739
|
|
71 13D+1 0.00000 -0.10601 0.00000 0.00000 0.00000
|
|
72 13D-1 -0.10601 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.70710 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.70710 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00036
|
|
76 14D+1 0.00000 -0.00015 0.00000 0.00000 0.00000
|
|
77 14D-1 -0.00015 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00034 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.05408
|
|
81 15F+1 0.00000 0.02724 0.00000 0.00000 0.00000
|
|
82 15F-1 0.02724 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 -0.02259 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 -0.02259 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 0.25385 0.25385 0.27770 0.27770 0.31155
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.00955
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.08188
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.18914
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.55236
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.01347
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.05784
|
|
7 7PX -0.04649 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.04649 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.15381
|
|
10 8PX 0.36847 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.36847 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.04210
|
|
13 9PX -0.15466 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.15466 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.66770
|
|
16 10PX -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00044
|
|
19 11PX 0.00228 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00228 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00432
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.22043
|
|
23 12D+1 -0.15981 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.15981 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.18923 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.18923 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 1.23617
|
|
28 13D+1 0.76876 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.76876 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 1.02428 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 1.02428 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00043
|
|
33 14D+1 0.00043 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00043 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00036 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.04255
|
|
38 15F+1 0.02523 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.02523 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00587 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00587 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.00955
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 -0.08188
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 -1.18914
|
|
47 4S 0.00000 0.00000 0.00000 0.00000 0.55236
|
|
48 5S 0.00000 0.00000 0.00000 0.00000 -0.01347
|
|
49 6S 0.00000 0.00000 0.00000 0.00000 -0.05784
|
|
50 7PX -0.04649 0.00000 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 -0.04649 0.00000 0.00000 0.00000
|
|
52 7PZ 0.00000 0.00000 0.00000 0.00000 0.15381
|
|
53 8PX 0.36847 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.36847 0.00000 0.00000 0.00000
|
|
55 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04210
|
|
56 9PX -0.15466 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 -0.15466 0.00000 0.00000 0.00000
|
|
58 9PZ 0.00000 0.00000 0.00000 0.00000 0.66770
|
|
59 10PX -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00000 0.00000 0.00044
|
|
62 11PX 0.00228 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00228 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00000 0.00000 0.00432
|
|
65 12D 0 0.00000 0.00000 0.00000 0.00000 -0.22043
|
|
66 12D+1 0.15981 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.15981 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.18923 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.18923 0.00000
|
|
70 13D 0 0.00000 0.00000 0.00000 0.00000 1.23617
|
|
71 13D+1 -0.76876 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 -0.76876 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 -1.02428 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 -1.02428 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00043
|
|
76 14D+1 -0.00043 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 -0.00043 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 -0.00036 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.04255
|
|
81 15F+1 0.02523 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.02523 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00587 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00587 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.35788 0.35788 0.37316 0.45619 0.45619
|
|
1 1 Li 1S 0.00000 0.00000 0.02130 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 1.96823 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 5.00641 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 7.67220 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.25582 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 1.27915 0.00000 0.00000
|
|
7 7PX -0.03092 0.00000 0.00000 0.00000 1.00333
|
|
8 7PY 0.00000 -0.03092 0.00000 1.00333 0.00000
|
|
9 7PZ 0.00000 0.00000 0.25511 0.00000 0.00000
|
|
10 8PX -1.91476 0.00000 0.00000 0.00000 -0.92262
|
|
11 8PY 0.00000 -1.91476 0.00000 -0.92262 0.00000
|
|
12 8PZ 0.00000 0.00000 -7.09045 0.00000 0.00000
|
|
13 9PX 0.00839 0.00000 0.00000 0.00000 0.35579
|
|
14 9PY 0.00000 0.00839 0.00000 0.35579 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.87675 0.00000 0.00000
|
|
16 10PX -0.00009 0.00000 0.00000 0.00000 0.00156
|
|
17 10PY 0.00000 -0.00009 0.00000 0.00156 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
19 11PX -0.00348 0.00000 0.00000 0.00000 -0.05568
|
|
20 11PY 0.00000 -0.00348 0.00000 -0.05568 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.00188 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.05723 0.00000 0.00000
|
|
23 12D+1 -0.24238 0.00000 0.00000 0.00000 -0.01269
|
|
24 12D-1 0.00000 -0.24238 0.00000 -0.01269 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 2.26917 0.00000 0.00000
|
|
28 13D+1 2.11774 0.00000 0.00000 0.00000 0.04979
|
|
29 13D-1 0.00000 2.11774 0.00000 0.04979 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
33 14D+1 0.00028 0.00000 0.00000 0.00000 0.00009
|
|
34 14D-1 0.00000 0.00028 0.00000 0.00009 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.14559 0.00000 0.00000
|
|
38 15F+1 -0.09336 0.00000 0.00000 0.00000 0.06247
|
|
39 15F-1 0.00000 -0.09336 0.00000 0.06247 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 -0.02130 0.00000 0.00000
|
|
45 2S 0.00000 0.00000 -1.96823 0.00000 0.00000
|
|
46 3S 0.00000 0.00000 -5.00641 0.00000 0.00000
|
|
47 4S 0.00000 0.00000 -7.67220 0.00000 0.00000
|
|
48 5S 0.00000 0.00000 -0.25582 0.00000 0.00000
|
|
49 6S 0.00000 0.00000 -1.27915 0.00000 0.00000
|
|
50 7PX 0.03092 0.00000 0.00000 0.00000 1.00333
|
|
51 7PY 0.00000 0.03092 0.00000 1.00333 0.00000
|
|
52 7PZ 0.00000 0.00000 0.25511 0.00000 0.00000
|
|
53 8PX 1.91476 0.00000 0.00000 0.00000 -0.92262
|
|
54 8PY 0.00000 1.91476 0.00000 -0.92262 0.00000
|
|
55 8PZ 0.00000 0.00000 -7.09045 0.00000 0.00000
|
|
56 9PX -0.00839 0.00000 0.00000 0.00000 0.35579
|
|
57 9PY 0.00000 -0.00839 0.00000 0.35579 0.00000
|
|
58 9PZ 0.00000 0.00000 -0.87675 0.00000 0.00000
|
|
59 10PX 0.00009 0.00000 0.00000 0.00000 0.00156
|
|
60 10PY 0.00000 0.00009 0.00000 0.00156 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
62 11PX 0.00348 0.00000 0.00000 0.00000 -0.05568
|
|
63 11PY 0.00000 0.00348 0.00000 -0.05568 0.00000
|
|
64 11PZ 0.00000 0.00000 -0.00188 0.00000 0.00000
|
|
65 12D 0 0.00000 0.00000 -0.05723 0.00000 0.00000
|
|
66 12D+1 -0.24238 0.00000 0.00000 0.00000 0.01269
|
|
67 12D-1 0.00000 -0.24238 0.00000 0.01269 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00000 -2.26917 0.00000 0.00000
|
|
71 13D+1 2.11774 0.00000 0.00000 0.00000 -0.04979
|
|
72 13D-1 0.00000 2.11774 0.00000 -0.04979 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
76 14D+1 0.00028 0.00000 0.00000 0.00000 -0.00009
|
|
77 14D-1 0.00000 0.00028 0.00000 -0.00009 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 -0.14559 0.00000 0.00000
|
|
81 15F+1 0.09336 0.00000 0.00000 0.00000 0.06247
|
|
82 15F-1 0.00000 0.09336 0.00000 0.06247 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(PIG)--V (PIG)--V (SGG)--V (SGU)--V (PIU)--V
|
|
Eigenvalues -- 0.46781 0.46781 0.48932 0.53853 0.69135
|
|
1 1 Li 1S 0.00000 0.00000 0.04076 -0.08341 0.00000
|
|
2 2S 0.00000 0.00000 0.16559 0.01594 0.00000
|
|
3 3S 0.00000 0.00000 1.15938 2.35948 0.00000
|
|
4 4S 0.00000 0.00000 -0.67270 4.64947 0.00000
|
|
5 5S 0.00000 0.00000 0.02940 -0.01646 0.00000
|
|
6 6S 0.00000 0.00000 0.15232 -0.08688 0.00000
|
|
7 7PX -1.02210 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -1.02210 0.00000 0.00000 0.08923
|
|
9 7PZ 0.00000 0.00000 -1.14380 -0.67380 0.00000
|
|
10 8PX 1.70800 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 1.70800 0.00000 0.00000 -0.16185
|
|
12 8PZ 0.00000 0.00000 1.44612 -3.04591 0.00000
|
|
13 9PX -0.79246 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.79246 0.00000 0.00000 0.05056
|
|
15 9PZ 0.00000 0.00000 -0.31086 -0.85963 0.00000
|
|
16 10PX -0.00138 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -0.00138 0.00000 0.00000 0.00005
|
|
18 10PZ 0.00000 0.00000 -0.00144 -0.00004 0.00000
|
|
19 11PX 0.05531 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.05531 0.00000 0.00000 -0.00217
|
|
21 11PZ 0.00000 0.00000 0.07689 0.02218 0.00000
|
|
22 12D 0 0.00000 0.00000 0.16470 -0.55227 0.00000
|
|
23 12D+1 -0.09229 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.09229 0.00000 0.00000 0.92298
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.96048 1.62839 0.00000
|
|
28 13D+1 -0.36844 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.36844 0.00000 0.00000 -0.64210
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.00015 -0.00029 0.00000
|
|
33 14D+1 -0.00014 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.00014 0.00000 0.00000 0.00143
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00090 0.19419 0.00000
|
|
38 15F+1 0.14725 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.14725 0.00000 0.00000 -0.10080
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 0.04076 0.08341 0.00000
|
|
45 2S 0.00000 0.00000 0.16559 -0.01594 0.00000
|
|
46 3S 0.00000 0.00000 1.15938 -2.35948 0.00000
|
|
47 4S 0.00000 0.00000 -0.67270 -4.64947 0.00000
|
|
48 5S 0.00000 0.00000 0.02940 0.01646 0.00000
|
|
49 6S 0.00000 0.00000 0.15232 0.08688 0.00000
|
|
50 7PX 1.02210 0.00000 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 1.02210 0.00000 0.00000 0.08923
|
|
52 7PZ 0.00000 0.00000 1.14380 -0.67380 0.00000
|
|
53 8PX -1.70800 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 -1.70800 0.00000 0.00000 -0.16185
|
|
55 8PZ 0.00000 0.00000 -1.44612 -3.04591 0.00000
|
|
56 9PX 0.79246 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.79246 0.00000 0.00000 0.05056
|
|
58 9PZ 0.00000 0.00000 0.31086 -0.85963 0.00000
|
|
59 10PX 0.00138 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00138 0.00000 0.00000 0.00005
|
|
61 10PZ 0.00000 0.00000 0.00144 -0.00004 0.00000
|
|
62 11PX -0.05531 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 -0.05531 0.00000 0.00000 -0.00217
|
|
64 11PZ 0.00000 0.00000 -0.07689 0.02218 0.00000
|
|
65 12D 0 0.00000 0.00000 0.16470 0.55227 0.00000
|
|
66 12D+1 -0.09229 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 -0.09229 0.00000 0.00000 -0.92298
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00000 -0.96048 -1.62839 0.00000
|
|
71 13D+1 -0.36844 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 -0.36844 0.00000 0.00000 0.64210
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 -0.00015 0.00029 0.00000
|
|
76 14D+1 -0.00014 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 -0.00014 0.00000 0.00000 -0.00143
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 -0.00090 0.19419 0.00000
|
|
81 15F+1 -0.14725 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 -0.14725 0.00000 0.00000 -0.10080
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(PIU)--V (DLTG)-- (DLTG)-- (PHIU)-- (PHIU)--
|
|
Eigenvalues -- 0.69135 0.70762 0.70762 0.73328 0.73328
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.08923 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.16185 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.05056 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.00217 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.92298 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.62346 0.00000 0.00000
|
|
26 12D-2 0.00000 0.62346 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 -0.64210 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.42076 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.42076 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00143 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00093 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00093 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 -0.10080 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.46645 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.46645 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.67758
|
|
43 15F-3 0.00000 0.00000 0.00000 0.67758 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 7PX 0.08923 0.00000 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 8PX -0.16185 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 9PX 0.05056 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10PX 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 11PX -0.00217 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12D+1 -0.92298 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.62346 0.00000 0.00000
|
|
69 12D-2 0.00000 0.62346 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 13D+1 0.64210 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 -0.42076 0.00000 0.00000
|
|
74 13D-2 0.00000 -0.42076 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 -0.00143 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00093 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00093 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 15F+1 -0.10080 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.46645 0.00000 0.00000
|
|
84 15F-2 0.00000 0.46645 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.67758
|
|
86 15F-3 0.00000 0.00000 0.00000 0.67758 0.00000
|
|
41 42 43 44 45
|
|
(DLTG)-- (DLTG)-- (SGG)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 0.74316 0.74316 0.75639 0.77088 0.77088
|
|
1 1 Li 1S 0.00000 0.00000 0.07570 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 1.30606 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.46663 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.22487 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.17588 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.94844 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.02909 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.15331 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.32023 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.00433 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -1.04045 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.79640 0.00000 0.00000 0.00000 1.06117
|
|
26 12D-2 0.00000 0.79640 0.00000 1.06117 0.00000
|
|
27 13D 0 0.00000 0.00000 1.09758 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.40984 0.00000 0.00000 0.00000 -0.83044
|
|
31 13D-2 0.00000 -0.40984 0.00000 -0.83044 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.00175 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00119 0.00000 0.00000 0.00000 0.00160
|
|
36 14D-2 0.00000 0.00119 0.00000 0.00160 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.10975 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.40828 0.00000 0.00000 0.00000 0.15688
|
|
41 15F-2 0.00000 0.40828 0.00000 0.15688 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 0.07570 0.00000 0.00000
|
|
45 2S 0.00000 0.00000 1.30606 0.00000 0.00000
|
|
46 3S 0.00000 0.00000 -0.46663 0.00000 0.00000
|
|
47 4S 0.00000 0.00000 0.22487 0.00000 0.00000
|
|
48 5S 0.00000 0.00000 0.17588 0.00000 0.00000
|
|
49 6S 0.00000 0.00000 0.94844 0.00000 0.00000
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|
50 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 7PZ 0.00000 0.00000 -0.02909 0.00000 0.00000
|
|
53 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 8PZ 0.00000 0.00000 0.15331 0.00000 0.00000
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|
56 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
57 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 9PZ 0.00000 0.00000 0.32023 0.00000 0.00000
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00433 0.00000 0.00000
|
|
65 12D 0 0.00000 0.00000 -1.04045 0.00000 0.00000
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.79640 0.00000 0.00000 0.00000 -1.06117
|
|
69 12D-2 0.00000 0.79640 0.00000 -1.06117 0.00000
|
|
70 13D 0 0.00000 0.00000 1.09758 0.00000 0.00000
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 -0.40984 0.00000 0.00000 0.00000 0.83044
|
|
74 13D-2 0.00000 -0.40984 0.00000 0.83044 0.00000
|
|
75 14D 0 0.00000 0.00000 -0.00175 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00119 0.00000 0.00000 0.00000 -0.00160
|
|
79 14D-2 0.00000 0.00119 0.00000 -0.00160 0.00000
|
|
80 15F 0 0.00000 0.00000 0.10975 0.00000 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 -0.40828 0.00000 0.00000 0.00000 0.15688
|
|
84 15F-2 0.00000 -0.40828 0.00000 0.15688 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(PHIG)-- (PHIG)-- (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.80790 0.80790 0.82004 0.83575 0.83575
|
|
1 1 Li 1S 0.00000 0.00000 0.32575 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 3.97061 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.45434 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.73336 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.56212 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.99157 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.00449
|
|
8 7PY 0.00000 0.00000 0.00000 -0.00449 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.51480 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -1.29197
|
|
11 8PY 0.00000 0.00000 0.00000 -1.29197 0.00000
|
|
12 8PZ 0.00000 0.00000 0.70403 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.03699
|
|
14 9PY 0.00000 0.00000 0.00000 -0.03699 0.00000
|
|
15 9PZ 0.00000 0.00000 0.01868 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00027
|
|
17 10PY 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00333
|
|
20 11PY 0.00000 0.00000 0.00000 0.00333 0.00000
|
|
21 11PZ 0.00000 0.00000 0.04346 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.28314 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.98593
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.98593 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.72894 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 1.71725
|
|
29 13D-1 0.00000 0.00000 0.00000 1.71725 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00159
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.00159 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.64085 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.54215
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.54215 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.74087 0.00000 0.00000 0.00000
|
|
43 15F-3 0.74087 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 0.32575 0.00000 0.00000
|
|
45 2S 0.00000 0.00000 3.97061 0.00000 0.00000
|
|
46 3S 0.00000 0.00000 1.45434 0.00000 0.00000
|
|
47 4S 0.00000 0.00000 -0.73336 0.00000 0.00000
|
|
48 5S 0.00000 0.00000 0.56212 0.00000 0.00000
|
|
49 6S 0.00000 0.00000 2.99157 0.00000 0.00000
|
|
50 7PX 0.00000 0.00000 0.00000 0.00000 0.00449
|
|
51 7PY 0.00000 0.00000 0.00000 0.00449 0.00000
|
|
52 7PZ 0.00000 0.00000 0.51480 0.00000 0.00000
|
|
53 8PX 0.00000 0.00000 0.00000 0.00000 1.29197
|
|
54 8PY 0.00000 0.00000 0.00000 1.29197 0.00000
|
|
55 8PZ 0.00000 0.00000 -0.70403 0.00000 0.00000
|
|
56 9PX 0.00000 0.00000 0.00000 0.00000 0.03699
|
|
57 9PY 0.00000 0.00000 0.00000 0.03699 0.00000
|
|
58 9PZ 0.00000 0.00000 -0.01868 0.00000 0.00000
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
60 10PY 0.00000 0.00000 0.00000 0.00027 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000 -0.00333
|
|
63 11PY 0.00000 0.00000 0.00000 -0.00333 0.00000
|
|
64 11PZ 0.00000 0.00000 -0.04346 0.00000 0.00000
|
|
65 12D 0 0.00000 0.00000 0.28314 0.00000 0.00000
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 -0.98593
|
|
67 12D-1 0.00000 0.00000 0.00000 -0.98593 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00000 -0.72894 0.00000 0.00000
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 1.71725
|
|
72 13D-1 0.00000 0.00000 0.00000 1.71725 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00159
|
|
77 14D-1 0.00000 0.00000 0.00000 -0.00159 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 -0.64085 0.00000 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.54215
|
|
82 15F-1 0.00000 0.00000 0.00000 0.54215 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 -0.74087 0.00000 0.00000 0.00000
|
|
86 15F-3 -0.74087 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(SGU)--V (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 0.89894 0.90062 0.90062 0.95020 0.95020
|
|
1 1 Li 1S -0.04314 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.46352 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 2.03597 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 4.04877 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.05471 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -0.40425 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.28443 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.28443 0.00000 0.00000
|
|
9 7PZ -0.28644 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.04083 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.04083 0.00000 0.00000
|
|
12 8PZ -2.82614 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00770 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00770 0.00000 0.00000
|
|
15 9PZ -0.70825 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
18 10PZ -0.00029 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.01294 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.01294 0.00000 0.00000
|
|
21 11PZ 0.02980 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.68328 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.51827 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.51827 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.16324 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.16324
|
|
27 13D 0 1.55293 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.39759 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.39759 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.21139 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.21139
|
|
32 14D 0 -0.00122 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00038 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.00040 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.00040
|
|
37 15F 0 -0.72816 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.68871 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.68871 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.91727 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.91727
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.04314 0.00000 0.00000 0.00000 0.00000
|
|
45 2S 0.46352 0.00000 0.00000 0.00000 0.00000
|
|
46 3S -2.03597 0.00000 0.00000 0.00000 0.00000
|
|
47 4S -4.04877 0.00000 0.00000 0.00000 0.00000
|
|
48 5S 0.05471 0.00000 0.00000 0.00000 0.00000
|
|
49 6S 0.40425 0.00000 0.00000 0.00000 0.00000
|
|
50 7PX 0.00000 -0.28443 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 0.00000 -0.28443 0.00000 0.00000
|
|
52 7PZ -0.28644 0.00000 0.00000 0.00000 0.00000
|
|
53 8PX 0.00000 0.04083 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.04083 0.00000 0.00000
|
|
55 8PZ -2.82614 0.00000 0.00000 0.00000 0.00000
|
|
56 9PX 0.00000 0.00770 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.00000 0.00770 0.00000 0.00000
|
|
58 9PZ -0.70825 0.00000 0.00000 0.00000 0.00000
|
|
59 10PX 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
61 10PZ -0.00029 0.00000 0.00000 0.00000 0.00000
|
|
62 11PX 0.00000 0.01294 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.01294 0.00000 0.00000
|
|
64 11PZ 0.02980 0.00000 0.00000 0.00000 0.00000
|
|
65 12D 0 0.68328 0.00000 0.00000 0.00000 0.00000
|
|
66 12D+1 0.00000 -0.51827 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 -0.51827 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.16324 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.16324
|
|
70 13D 0 -1.55293 0.00000 0.00000 0.00000 0.00000
|
|
71 13D+1 0.00000 0.39759 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.39759 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.21139 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.21139
|
|
75 14D 0 0.00122 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 -0.00038 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
80 15F 0 -0.72816 0.00000 0.00000 0.00000 0.00000
|
|
81 15F+1 0.00000 0.68871 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.68871 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.91727 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.91727
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(SGU)--V (PIG)--V (PIG)--V (SGU)--V (SGG)--V
|
|
Eigenvalues -- 1.03885 1.13562 1.13562 1.22359 1.32783
|
|
1 1 Li 1S 0.14464 0.00000 0.00000 0.66124 0.52731
|
|
2 2S 3.22493 0.00000 0.00000 10.07583 7.84446
|
|
3 3S 3.82123 0.00000 0.00000 4.93052 -0.13024
|
|
4 4S 0.18070 0.00000 0.00000 3.41039 0.28431
|
|
5 5S 0.45656 0.00000 0.00000 1.46770 1.14202
|
|
6 6S 2.18203 0.00000 0.00000 7.25017 5.70698
|
|
7 7PX 0.00000 0.00000 0.32033 0.00000 0.00000
|
|
8 7PY 0.00000 0.32033 0.00000 0.00000 0.00000
|
|
9 7PZ -1.45885 0.00000 0.00000 -0.19738 0.83588
|
|
10 8PX 0.00000 0.00000 1.41703 0.00000 0.00000
|
|
11 8PY 0.00000 1.41703 0.00000 0.00000 0.00000
|
|
12 8PZ -2.24495 0.00000 0.00000 -4.44808 -1.06466
|
|
13 9PX 0.00000 0.00000 -0.33136 0.00000 0.00000
|
|
14 9PY 0.00000 -0.33136 0.00000 0.00000 0.00000
|
|
15 9PZ 0.27026 0.00000 0.00000 -0.28016 0.10069
|
|
16 10PX 0.00000 0.00000 -0.00128 0.00000 0.00000
|
|
17 10PY 0.00000 -0.00128 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00188 0.00000 0.00000 0.00047 -0.00080
|
|
19 11PX 0.00000 0.00000 0.00592 0.00000 0.00000
|
|
20 11PY 0.00000 0.00592 0.00000 0.00000 0.00000
|
|
21 11PZ 0.05465 0.00000 0.00000 0.00850 -0.05555
|
|
22 12D 0 1.36577 0.00000 0.00000 -0.35189 -0.21440
|
|
23 12D+1 0.00000 0.00000 -0.85123 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.85123 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.47267 0.00000 0.00000 1.65435 0.99882
|
|
28 13D+1 0.00000 0.00000 -0.92561 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.92561 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00102 0.00000 0.00000 -0.00079 0.00087
|
|
33 14D+1 0.00000 0.00000 -0.00133 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.00133 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.78925 0.00000 0.00000 -0.02016 -0.72048
|
|
38 15F+1 0.00000 0.00000 1.27427 0.00000 0.00000
|
|
39 15F-1 0.00000 1.27427 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S -0.14464 0.00000 0.00000 -0.66124 0.52731
|
|
45 2S -3.22493 0.00000 0.00000 -10.07583 7.84446
|
|
46 3S -3.82123 0.00000 0.00000 -4.93052 -0.13024
|
|
47 4S -0.18070 0.00000 0.00000 -3.41039 0.28431
|
|
48 5S -0.45656 0.00000 0.00000 -1.46770 1.14202
|
|
49 6S -2.18203 0.00000 0.00000 -7.25017 5.70698
|
|
50 7PX 0.00000 0.00000 -0.32033 0.00000 0.00000
|
|
51 7PY 0.00000 -0.32033 0.00000 0.00000 0.00000
|
|
52 7PZ -1.45885 0.00000 0.00000 -0.19738 -0.83588
|
|
53 8PX 0.00000 0.00000 -1.41703 0.00000 0.00000
|
|
54 8PY 0.00000 -1.41703 0.00000 0.00000 0.00000
|
|
55 8PZ -2.24495 0.00000 0.00000 -4.44808 1.06466
|
|
56 9PX 0.00000 0.00000 0.33136 0.00000 0.00000
|
|
57 9PY 0.00000 0.33136 0.00000 0.00000 0.00000
|
|
58 9PZ 0.27026 0.00000 0.00000 -0.28016 -0.10069
|
|
59 10PX 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
60 10PY 0.00000 0.00128 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00188 0.00000 0.00000 0.00047 0.00080
|
|
62 11PX 0.00000 0.00000 -0.00592 0.00000 0.00000
|
|
63 11PY 0.00000 -0.00592 0.00000 0.00000 0.00000
|
|
64 11PZ 0.05465 0.00000 0.00000 0.00850 0.05555
|
|
65 12D 0 -1.36577 0.00000 0.00000 0.35189 -0.21440
|
|
66 12D+1 0.00000 0.00000 -0.85123 0.00000 0.00000
|
|
67 12D-1 0.00000 -0.85123 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 -0.47267 0.00000 0.00000 -1.65435 0.99882
|
|
71 13D+1 0.00000 0.00000 -0.92561 0.00000 0.00000
|
|
72 13D-1 0.00000 -0.92561 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 -0.00102 0.00000 0.00000 0.00079 0.00087
|
|
76 14D+1 0.00000 0.00000 -0.00133 0.00000 0.00000
|
|
77 14D-1 0.00000 -0.00133 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 -0.78925 0.00000 0.00000 -0.02016 0.72048
|
|
81 15F+1 0.00000 0.00000 -1.27427 0.00000 0.00000
|
|
82 15F-1 0.00000 -1.27427 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 3.44265 3.44265 3.46064 3.49515 3.49515
|
|
1 1 Li 1S 0.00000 0.00000 -0.00528 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 2.06557 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.40660 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.22869 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.01643 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.10164 0.00000 0.00000
|
|
7 7PX 0.00000 -0.44225 0.00000 -0.48273 0.00000
|
|
8 7PY -0.44225 0.00000 0.00000 0.00000 -0.48273
|
|
9 7PZ 0.00000 0.00000 -0.51879 0.00000 0.00000
|
|
10 8PX 0.00000 0.28180 0.00000 0.22304 0.00000
|
|
11 8PY 0.28180 0.00000 0.00000 0.00000 0.22304
|
|
12 8PZ 0.00000 0.00000 0.48038 0.00000 0.00000
|
|
13 9PX 0.00000 -0.10340 0.00000 -0.17045 0.00000
|
|
14 9PY -0.10340 0.00000 0.00000 0.00000 -0.17045
|
|
15 9PZ 0.00000 0.00000 -0.13371 0.00000 0.00000
|
|
16 10PX 0.00000 -0.03500 0.00000 -0.03425 0.00000
|
|
17 10PY -0.03500 0.00000 0.00000 0.00000 -0.03425
|
|
18 10PZ 0.00000 0.00000 -0.03355 0.00000 0.00000
|
|
19 11PX 0.00000 0.81280 0.00000 0.81931 0.00000
|
|
20 11PY 0.81280 0.00000 0.00000 0.00000 0.81931
|
|
21 11PZ 0.00000 0.00000 0.79620 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.03234 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00789 0.00000 0.10319 0.00000
|
|
24 12D-1 0.00789 0.00000 0.00000 0.00000 0.10319
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.22897 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.01280 0.00000 0.08653 0.00000
|
|
29 13D-1 -0.01280 0.00000 0.00000 0.00000 0.08653
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00045 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00037 0.00000 0.00113 0.00000
|
|
34 14D-1 0.00037 0.00000 0.00000 0.00000 0.00113
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.08181 0.00000 0.00000
|
|
38 15F+1 0.00000 0.04449 0.00000 -0.15956 0.00000
|
|
39 15F-1 0.04449 0.00000 0.00000 0.00000 -0.15956
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 -0.00528 0.00000 0.00000
|
|
45 2S 0.00000 0.00000 2.06557 0.00000 0.00000
|
|
46 3S 0.00000 0.00000 0.40660 0.00000 0.00000
|
|
47 4S 0.00000 0.00000 -0.22869 0.00000 0.00000
|
|
48 5S 0.00000 0.00000 0.01643 0.00000 0.00000
|
|
49 6S 0.00000 0.00000 2.10164 0.00000 0.00000
|
|
50 7PX 0.00000 -0.44225 0.00000 0.48273 0.00000
|
|
51 7PY -0.44225 0.00000 0.00000 0.00000 0.48273
|
|
52 7PZ 0.00000 0.00000 0.51879 0.00000 0.00000
|
|
53 8PX 0.00000 0.28180 0.00000 -0.22304 0.00000
|
|
54 8PY 0.28180 0.00000 0.00000 0.00000 -0.22304
|
|
55 8PZ 0.00000 0.00000 -0.48038 0.00000 0.00000
|
|
56 9PX 0.00000 -0.10340 0.00000 0.17045 0.00000
|
|
57 9PY -0.10340 0.00000 0.00000 0.00000 0.17045
|
|
58 9PZ 0.00000 0.00000 0.13371 0.00000 0.00000
|
|
59 10PX 0.00000 -0.03500 0.00000 0.03425 0.00000
|
|
60 10PY -0.03500 0.00000 0.00000 0.00000 0.03425
|
|
61 10PZ 0.00000 0.00000 0.03355 0.00000 0.00000
|
|
62 11PX 0.00000 0.81280 0.00000 -0.81931 0.00000
|
|
63 11PY 0.81280 0.00000 0.00000 0.00000 -0.81931
|
|
64 11PZ 0.00000 0.00000 -0.79620 0.00000 0.00000
|
|
65 12D 0 0.00000 0.00000 0.03234 0.00000 0.00000
|
|
66 12D+1 0.00000 -0.00789 0.00000 0.10319 0.00000
|
|
67 12D-1 -0.00789 0.00000 0.00000 0.00000 0.10319
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00000 -0.22897 0.00000 0.00000
|
|
71 13D+1 0.00000 0.01280 0.00000 0.08653 0.00000
|
|
72 13D-1 0.01280 0.00000 0.00000 0.00000 0.08653
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00045 0.00000 0.00000
|
|
76 14D+1 0.00000 -0.00037 0.00000 0.00113 0.00000
|
|
77 14D-1 -0.00037 0.00000 0.00000 0.00000 0.00113
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 -0.08181 0.00000 0.00000
|
|
81 15F+1 0.00000 0.04449 0.00000 0.15956 0.00000
|
|
82 15F-1 0.04449 0.00000 0.00000 0.00000 0.15956
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(SGG)--V (SGU)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 3.73270 3.81163 3.95215 14.87664 14.87664
|
|
1 1 Li 1S 0.12896 0.13045 0.11079 0.00000 0.00000
|
|
2 2S 11.20577 11.53506 4.75329 0.00000 0.00000
|
|
3 3S 0.30570 1.99501 2.82234 0.00000 0.00000
|
|
4 4S -0.00982 1.07585 1.15489 0.00000 0.00000
|
|
5 5S 0.52521 0.57208 0.42997 0.00000 0.00000
|
|
6 6S 10.47859 10.72579 3.91504 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00094
|
|
8 7PY 0.00000 0.00000 0.00000 0.00094 0.00000
|
|
9 7PZ 0.40273 0.14515 -1.07832 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00517
|
|
11 8PY 0.00000 0.00000 0.00000 0.00517 0.00000
|
|
12 8PZ -0.45370 -1.68345 -1.93379 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.00192
|
|
14 9PY 0.00000 0.00000 0.00000 -0.00192 0.00000
|
|
15 9PZ 0.07477 -0.04618 -0.05853 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00044
|
|
17 10PY 0.00000 0.00000 0.00000 0.00044 0.00000
|
|
18 10PZ 0.00767 0.00622 -0.02649 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00062
|
|
20 11PY 0.00000 0.00000 0.00000 -0.00062 0.00000
|
|
21 11PZ -0.24275 -0.19047 0.88709 0.00000 0.00000
|
|
22 12D 0 -0.07276 -0.20995 0.45755 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.04264
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.04264 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.38733 0.58316 0.69791 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.02758
|
|
29 13D-1 0.00000 0.00000 0.00000 0.02758 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00071 -0.00162 0.00263 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.70765
|
|
34 14D-1 0.00000 0.00000 0.00000 0.70765 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.22665 0.06370 -0.33564 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00624
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00624 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.12896 -0.13045 -0.11079 0.00000 0.00000
|
|
45 2S 11.20577 -11.53506 -4.75329 0.00000 0.00000
|
|
46 3S 0.30570 -1.99501 -2.82234 0.00000 0.00000
|
|
47 4S -0.00982 -1.07585 -1.15489 0.00000 0.00000
|
|
48 5S 0.52521 -0.57208 -0.42997 0.00000 0.00000
|
|
49 6S 10.47859 -10.72579 -3.91504 0.00000 0.00000
|
|
50 7PX 0.00000 0.00000 0.00000 0.00000 0.00094
|
|
51 7PY 0.00000 0.00000 0.00000 0.00094 0.00000
|
|
52 7PZ -0.40273 0.14515 -1.07832 0.00000 0.00000
|
|
53 8PX 0.00000 0.00000 0.00000 0.00000 0.00517
|
|
54 8PY 0.00000 0.00000 0.00000 0.00517 0.00000
|
|
55 8PZ 0.45370 -1.68345 -1.93379 0.00000 0.00000
|
|
56 9PX 0.00000 0.00000 0.00000 0.00000 -0.00192
|
|
57 9PY 0.00000 0.00000 0.00000 -0.00192 0.00000
|
|
58 9PZ -0.07477 -0.04618 -0.05853 0.00000 0.00000
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000 0.00044
|
|
60 10PY 0.00000 0.00000 0.00000 0.00044 0.00000
|
|
61 10PZ -0.00767 0.00622 -0.02649 0.00000 0.00000
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000 -0.00062
|
|
63 11PY 0.00000 0.00000 0.00000 -0.00062 0.00000
|
|
64 11PZ 0.24275 -0.19047 0.88709 0.00000 0.00000
|
|
65 12D 0 -0.07276 0.20995 -0.45755 0.00000 0.00000
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.04264
|
|
67 12D-1 0.00000 0.00000 0.00000 0.04264 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.38733 -0.58316 -0.69791 0.00000 0.00000
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 -0.02758
|
|
72 13D-1 0.00000 0.00000 0.00000 -0.02758 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00071 0.00162 -0.00263 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 -0.70765
|
|
77 14D-1 0.00000 0.00000 0.00000 -0.70765 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.22665 0.06370 -0.33564 0.00000 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00624
|
|
82 15F-1 0.00000 0.00000 0.00000 -0.00624 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 14.87684 14.87684 14.87911 14.87911 14.88012
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.05529
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.04082
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.02055
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00888
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.05906
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.04427
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00208
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00131
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01381
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00090
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.04375
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.04202 0.00000 -0.04669 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.04202 0.00000 -0.04669 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.03849
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.02273 0.00000 0.03197 0.00000 0.00000
|
|
31 13D-2 0.00000 0.02273 0.00000 0.03197 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.70760
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.70766 0.00000 0.70772 0.00000 0.00000
|
|
36 14D-2 0.00000 0.70766 0.00000 0.70772 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.00088
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.00141 0.00000 0.00103 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.00141 0.00000 0.00103 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.05529
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 0.04082
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 -0.02055
|
|
47 4S 0.00000 0.00000 0.00000 0.00000 0.00888
|
|
48 5S 0.00000 0.00000 0.00000 0.00000 -0.05906
|
|
49 6S 0.00000 0.00000 0.00000 0.00000 0.04427
|
|
50 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 7PZ 0.00000 0.00000 0.00000 0.00000 0.00208
|
|
53 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 8PZ 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
56 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 9PZ 0.00000 0.00000 0.00000 0.00000 0.01381
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00090
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
65 12D 0 0.00000 0.00000 0.00000 0.00000 -0.04375
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 -0.04202 0.00000 0.04669 0.00000 0.00000
|
|
69 12D-2 0.00000 -0.04202 0.00000 0.04669 0.00000
|
|
70 13D 0 0.00000 0.00000 0.00000 0.00000 0.03849
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.02273 0.00000 -0.03197 0.00000 0.00000
|
|
74 13D-2 0.00000 0.02273 0.00000 -0.03197 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.70760
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.70766 0.00000 -0.70772 0.00000 0.00000
|
|
79 14D-2 0.00000 0.70766 0.00000 -0.70772 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00088
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00141 0.00000 0.00103 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00141 0.00000 0.00103 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 14.88845 14.88845 14.89158 15.86330 15.98811
|
|
1 1 Li 1S 0.00000 0.00000 -0.06859 3.23045 3.26645
|
|
2 2S 0.00000 0.00000 -0.10019 5.78162 6.45900
|
|
3 3S 0.00000 0.00000 -0.04482 0.20073 1.29341
|
|
4 4S 0.00000 0.00000 0.18075 -0.04153 0.67970
|
|
5 5S 0.00000 0.00000 0.06329 -3.04853 -2.98642
|
|
6 6S 0.00000 0.00000 -0.08595 5.55799 6.07555
|
|
7 7PX 0.00766 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00766 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.04313 0.10959 -0.05827
|
|
10 8PX -0.00202 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.00202 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.04328 -0.13382 -1.05686
|
|
13 9PX -0.01362 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.01362 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.04495 0.01607 -0.03110
|
|
16 10PX -0.00337 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -0.00337 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.01291 -0.01846 0.01771
|
|
19 11PX -0.00155 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.00155 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.00596 -0.00784 0.00291
|
|
22 12D 0 0.00000 0.00000 -0.08903 -0.02856 -0.03838
|
|
23 12D+1 -0.06664 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.06664 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.05209 0.13792 0.36351
|
|
28 13D+1 0.03584 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.03584 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.70772 -0.01330 0.01640
|
|
33 14D+1 0.70791 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.70791 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.01476 -0.08321 -0.01200
|
|
38 15F+1 0.02009 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.02009 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 0.06859 3.23045 -3.26645
|
|
45 2S 0.00000 0.00000 0.10019 5.78162 -6.45900
|
|
46 3S 0.00000 0.00000 0.04482 0.20073 -1.29341
|
|
47 4S 0.00000 0.00000 -0.18075 -0.04153 -0.67970
|
|
48 5S 0.00000 0.00000 -0.06329 -3.04853 2.98642
|
|
49 6S 0.00000 0.00000 0.08595 5.55799 -6.07555
|
|
50 7PX -0.00766 0.00000 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 -0.00766 0.00000 0.00000 0.00000
|
|
52 7PZ 0.00000 0.00000 0.04313 -0.10959 -0.05827
|
|
53 8PX 0.00202 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00202 0.00000 0.00000 0.00000
|
|
55 8PZ 0.00000 0.00000 -0.04328 0.13382 -1.05686
|
|
56 9PX 0.01362 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.01362 0.00000 0.00000 0.00000
|
|
58 9PZ 0.00000 0.00000 -0.04495 -0.01607 -0.03110
|
|
59 10PX 0.00337 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00337 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00000 -0.01291 0.01846 0.01771
|
|
62 11PX 0.00155 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00155 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 -0.00596 0.00784 0.00291
|
|
65 12D 0 0.00000 0.00000 0.08903 -0.02856 0.03838
|
|
66 12D+1 -0.06664 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 -0.06664 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00000 -0.05209 0.13792 -0.36351
|
|
71 13D+1 0.03584 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.03584 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 -0.70772 -0.01330 -0.01640
|
|
76 14D+1 0.70791 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.70791 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.01476 0.08321 -0.01200
|
|
81 15F+1 -0.02009 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 -0.02009 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGG)--V
|
|
Eigenvalues -- 18.24856 18.24856 18.28057 18.28057 18.28070
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.09264
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.46513
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.10686
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.07641
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.04094
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.39198
|
|
7 7PX 0.15860 0.00000 0.17207 0.00000 0.00000
|
|
8 7PY 0.00000 0.15860 0.00000 0.17207 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.21829
|
|
10 8PX -0.10025 0.00000 -0.09441 0.00000 0.00000
|
|
11 8PY 0.00000 -0.10025 0.00000 -0.09441 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.20691
|
|
13 9PX 0.03731 0.00000 0.06562 0.00000 0.00000
|
|
14 9PY 0.00000 0.03731 0.00000 0.06562 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.05368
|
|
16 10PX 0.88076 0.00000 0.88177 0.00000 0.00000
|
|
17 10PY 0.00000 0.88076 0.00000 0.88177 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.88152
|
|
19 11PX -0.53942 0.00000 -0.54540 0.00000 0.00000
|
|
20 11PY 0.00000 -0.53942 0.00000 -0.54540 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.54971
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.01812
|
|
23 12D+1 -0.00215 0.00000 -0.02846 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.00215 0.00000 -0.02846 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.11459
|
|
28 13D+1 0.00385 0.00000 -0.02188 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00385 0.00000 -0.02188 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00120
|
|
33 14D+1 -0.00040 0.00000 0.00348 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.00040 0.00000 0.00348 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.04705
|
|
38 15F+1 -0.01371 0.00000 0.04489 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.01371 0.00000 0.04489 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.09264
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 0.46513
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 -0.10686
|
|
47 4S 0.00000 0.00000 0.00000 0.00000 0.07641
|
|
48 5S 0.00000 0.00000 0.00000 0.00000 -0.04094
|
|
49 6S 0.00000 0.00000 0.00000 0.00000 0.39198
|
|
50 7PX 0.15860 0.00000 -0.17207 0.00000 0.00000
|
|
51 7PY 0.00000 0.15860 0.00000 -0.17207 0.00000
|
|
52 7PZ 0.00000 0.00000 0.00000 0.00000 -0.21829
|
|
53 8PX -0.10025 0.00000 0.09441 0.00000 0.00000
|
|
54 8PY 0.00000 -0.10025 0.00000 0.09441 0.00000
|
|
55 8PZ 0.00000 0.00000 0.00000 0.00000 0.20691
|
|
56 9PX 0.03731 0.00000 -0.06562 0.00000 0.00000
|
|
57 9PY 0.00000 0.03731 0.00000 -0.06562 0.00000
|
|
58 9PZ 0.00000 0.00000 0.00000 0.00000 -0.05368
|
|
59 10PX 0.88076 0.00000 -0.88177 0.00000 0.00000
|
|
60 10PY 0.00000 0.88076 0.00000 -0.88177 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00000 0.00000 -0.88152
|
|
62 11PX -0.53942 0.00000 0.54540 0.00000 0.00000
|
|
63 11PY 0.00000 -0.53942 0.00000 0.54540 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00000 0.00000 0.54971
|
|
65 12D 0 0.00000 0.00000 0.00000 0.00000 -0.01812
|
|
66 12D+1 0.00215 0.00000 -0.02846 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00215 0.00000 -0.02846 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00000 0.00000 0.00000 0.11459
|
|
71 13D+1 -0.00385 0.00000 -0.02188 0.00000 0.00000
|
|
72 13D-1 0.00000 -0.00385 0.00000 -0.02188 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00120
|
|
76 14D+1 0.00040 0.00000 0.00348 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00040 0.00000 0.00348 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.04705
|
|
81 15F+1 -0.01371 0.00000 -0.04489 0.00000 0.00000
|
|
82 15F-1 0.00000 -0.01371 0.00000 -0.04489 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86
|
|
(SGU)--V
|
|
Eigenvalues -- 18.59893
|
|
1 1 Li 1S 0.11011
|
|
2 2S 0.90805
|
|
3 3S 0.85569
|
|
4 4S 0.35326
|
|
5 5S 0.02764
|
|
6 6S 0.67412
|
|
7 7PX 0.00000
|
|
8 7PY 0.00000
|
|
9 7PZ -0.40170
|
|
10 8PX 0.00000
|
|
11 8PY 0.00000
|
|
12 8PZ -0.56796
|
|
13 9PX 0.00000
|
|
14 9PY 0.00000
|
|
15 9PZ -0.02311
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000
|
|
18 10PZ -0.89133
|
|
19 11PX 0.00000
|
|
20 11PY 0.00000
|
|
21 11PZ 0.61430
|
|
22 12D 0 0.16966
|
|
23 12D+1 0.00000
|
|
24 12D-1 0.00000
|
|
25 12D+2 0.00000
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.21146
|
|
28 13D+1 0.00000
|
|
29 13D-1 0.00000
|
|
30 13D+2 0.00000
|
|
31 13D-2 0.00000
|
|
32 14D 0 -0.01291
|
|
33 14D+1 0.00000
|
|
34 14D-1 0.00000
|
|
35 14D+2 0.00000
|
|
36 14D-2 0.00000
|
|
37 15F 0 -0.12090
|
|
38 15F+1 0.00000
|
|
39 15F-1 0.00000
|
|
40 15F+2 0.00000
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000
|
|
43 15F-3 0.00000
|
|
44 2 Li 1S -0.11011
|
|
45 2S -0.90805
|
|
46 3S -0.85569
|
|
47 4S -0.35326
|
|
48 5S -0.02764
|
|
49 6S -0.67412
|
|
50 7PX 0.00000
|
|
51 7PY 0.00000
|
|
52 7PZ -0.40170
|
|
53 8PX 0.00000
|
|
54 8PY 0.00000
|
|
55 8PZ -0.56796
|
|
56 9PX 0.00000
|
|
57 9PY 0.00000
|
|
58 9PZ -0.02311
|
|
59 10PX 0.00000
|
|
60 10PY 0.00000
|
|
61 10PZ -0.89133
|
|
62 11PX 0.00000
|
|
63 11PY 0.00000
|
|
64 11PZ 0.61430
|
|
65 12D 0 -0.16966
|
|
66 12D+1 0.00000
|
|
67 12D-1 0.00000
|
|
68 12D+2 0.00000
|
|
69 12D-2 0.00000
|
|
70 13D 0 -0.21146
|
|
71 13D+1 0.00000
|
|
72 13D-1 0.00000
|
|
73 13D+2 0.00000
|
|
74 13D-2 0.00000
|
|
75 14D 0 0.01291
|
|
76 14D+1 0.00000
|
|
77 14D-1 0.00000
|
|
78 14D+2 0.00000
|
|
79 14D-2 0.00000
|
|
80 15F 0 -0.12090
|
|
81 15F+1 0.00000
|
|
82 15F-1 0.00000
|
|
83 15F+2 0.00000
|
|
84 15F-2 0.00000
|
|
85 15F+3 0.00000
|
|
86 15F-3 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 0.58523
|
|
2 2S -0.22266 0.08875
|
|
3 3S -0.02312 0.02667 0.08022
|
|
4 4S -0.02643 0.02856 0.08310 0.08609
|
|
5 5S 0.00017 -0.00024 -0.00077 -0.00080 0.00001
|
|
6 6S 0.00173 -0.00156 -0.00410 -0.00425 0.00004
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00886 -0.00706 -0.01670 -0.01732 0.00016
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00340 -0.00507 -0.01685 -0.01745 0.00016
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00164 -0.00134 -0.00324 -0.00336 0.00003
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00003 0.00000 -0.00004 -0.00004 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00156 -0.00064 -0.00029 -0.00030 0.00000
|
|
22 12D 0 -0.00127 0.00078 0.00135 0.00140 -0.00001
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00045 0.00009 0.00113 0.00117 -0.00001
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00001 0.00001 0.00002 0.00002 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00019 -0.00015 -0.00032 -0.00033 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00769 -0.00635 -0.02449 -0.02507 0.00055
|
|
45 2S -0.00635 0.00774 0.02719 0.02805 -0.00038
|
|
46 3S -0.02449 0.02719 0.08022 0.08311 -0.00077
|
|
47 4S -0.02507 0.02805 0.08311 0.08609 -0.00080
|
|
48 5S 0.00055 -0.00038 -0.00077 -0.00080 0.00001
|
|
49 6S 0.00258 -0.00188 -0.00410 -0.00425 0.00004
|
|
50 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 9PZ 0.00000 0.00068 0.00000 0.00000 0.00068
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00007 0.00000 0.00000 0.00006
|
|
65 12D 0 0.00000 0.00029 0.00000 0.00000 0.00028
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00023 0.00000 0.00000 0.00024
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00007 0.00000 0.00000 0.00007
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 9PX 0.00000
|
|
57 9PY 0.00000 0.00000
|
|
58 9PZ 0.00000 0.00000 0.00013
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
65 12D 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 10PZ 0.00000
|
|
62 11PX 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00000 0.00000
|
|
65 12D 0 0.00000 0.00000 0.00000 0.00001 0.00003
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 12D+1 0.00000
|
|
67 12D-1 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 13D+1 0.00000
|
|
72 13D-1 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 14D+1 0.00000
|
|
77 14D-1 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 15F+1 0.00000
|
|
82 15F-1 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86
|
|
86 15F-3 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 0.58523
|
|
2 2S -0.22266 0.08875
|
|
3 3S -0.02312 0.02667 0.08022
|
|
4 4S -0.02643 0.02856 0.08310 0.08609
|
|
5 5S 0.00017 -0.00024 -0.00077 -0.00080 0.00001
|
|
6 6S 0.00173 -0.00156 -0.00410 -0.00425 0.00004
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00886 -0.00706 -0.01670 -0.01732 0.00016
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00340 -0.00507 -0.01685 -0.01745 0.00016
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00164 -0.00134 -0.00324 -0.00336 0.00003
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00003 0.00000 -0.00004 -0.00004 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00156 -0.00064 -0.00029 -0.00030 0.00000
|
|
22 12D 0 -0.00127 0.00078 0.00135 0.00140 -0.00001
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00045 0.00009 0.00113 0.00117 -0.00001
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00001 0.00001 0.00002 0.00002 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00019 -0.00015 -0.00032 -0.00033 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00769 -0.00635 -0.02449 -0.02507 0.00055
|
|
45 2S -0.00635 0.00774 0.02719 0.02805 -0.00038
|
|
46 3S -0.02449 0.02719 0.08022 0.08311 -0.00077
|
|
47 4S -0.02507 0.02805 0.08311 0.08609 -0.00080
|
|
48 5S 0.00055 -0.00038 -0.00077 -0.00080 0.00001
|
|
49 6S 0.00258 -0.00188 -0.00410 -0.00425 0.00004
|
|
50 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 7PZ -0.00467 0.00549 0.01671 0.01731 -0.00016
|
|
53 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 8PZ -0.00404 0.00531 0.01685 0.01745 -0.00016
|
|
56 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 9PZ -0.00117 0.00116 0.00324 0.00336 -0.00003
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00001 0.00004 0.00004 0.00000
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ -0.00021 0.00014 0.00029 0.00030 0.00000
|
|
65 12D 0 0.00040 0.00016 0.00135 0.00140 -0.00001
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00055 0.00005 0.00113 0.00117 -0.00001
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 -0.00001 0.00001 0.00002 0.00002 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00080 -0.00022 0.00032 0.00033 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00021
|
|
7 7PX 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00086 0.00000 0.00000 0.00351
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00086 0.00000 0.00000 0.00350 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00017 0.00000 0.00000 0.00068 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00002 0.00000 0.00000 0.00007 0.00000
|
|
22 12D 0 -0.00007 0.00000 0.00000 -0.00029 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00006 0.00000 0.00000 -0.00023 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00001 0.00000 0.00000 0.00007 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00258 0.00000 0.00000 0.00467 0.00000
|
|
45 2S -0.00188 0.00000 0.00000 -0.00549 0.00000
|
|
46 3S -0.00410 0.00000 0.00000 -0.01671 0.00000
|
|
47 4S -0.00425 0.00000 0.00000 -0.01731 0.00000
|
|
48 5S 0.00004 0.00000 0.00000 0.00016 0.00000
|
|
49 6S 0.00021 0.00000 0.00000 0.00086 0.00000
|
|
50 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 7PZ -0.00086 0.00000 0.00000 -0.00347 0.00000
|
|
53 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 8PZ -0.00086 0.00000 0.00000 -0.00350 0.00000
|
|
56 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 9PZ -0.00017 0.00000 0.00000 -0.00068 0.00000
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ -0.00002 0.00000 0.00000 -0.00006 0.00000
|
|
65 12D 0 -0.00007 0.00000 0.00000 -0.00028 0.00000
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 -0.00006 0.00000 0.00000 -0.00023 0.00000
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 13D+1 0.00000
|
|
72 13D-1 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 14D+1 0.00000
|
|
77 14D-1 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 15F+1 0.00000
|
|
82 15F-1 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86
|
|
86 15F-3 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.17045
|
|
2 2S 0.35293 0.17751
|
|
3 3S -0.01032 -0.02634 0.16045
|
|
4 4S -0.00592 -0.01522 0.13999 0.17219
|
|
5 5S 0.00033 0.00040 -0.00036 -0.00018 0.00002
|
|
6 6S 0.00265 0.00311 -0.00378 -0.00208 0.00007
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 -0.00164 -0.00269 0.00000
|
|
45 2S 0.00000 0.00001 -0.00466 -0.00733 0.00000
|
|
46 3S -0.00164 -0.00466 0.05944 0.08127 -0.00005
|
|
47 4S -0.00269 -0.00733 0.08127 0.11840 -0.00009
|
|
48 5S 0.00000 0.00000 -0.00005 -0.00009 0.00000
|
|
49 6S 0.00000 0.00000 -0.00063 -0.00101 0.00000
|
|
50 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 7PZ -0.00020 -0.00073 0.00886 0.00589 -0.00001
|
|
53 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 8PZ -0.00083 -0.00254 0.01982 0.01596 -0.00003
|
|
56 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 9PZ -0.00018 -0.00042 0.00364 0.00410 0.00000
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
65 12D 0 0.00003 -0.00004 0.00053 0.00016 0.00000
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00015 -0.00003 0.00093 0.00037 0.00000
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00013 0.00008 0.00007 0.00001 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00043
|
|
7 7PX 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00701
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00448 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00037 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 0.00000 0.00000 -0.00020 0.00000
|
|
45 2S 0.00000 0.00000 0.00000 -0.00073 0.00000
|
|
46 3S -0.00063 0.00000 0.00000 0.00886 0.00000
|
|
47 4S -0.00101 0.00000 0.00000 0.00589 0.00000
|
|
48 5S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
49 6S 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
50 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 7PZ -0.00010 0.00000 0.00000 0.00217 0.00000
|
|
53 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 8PZ -0.00038 0.00000 0.00000 0.00182 0.00000
|
|
56 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 9PZ -0.00006 0.00000 0.00000 -0.00001 0.00000
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12D 0 -0.00002 0.00000 0.00000 0.00017 0.00000
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 -0.00003 0.00000 0.00000 0.00009 0.00000
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 -0.00001 0.00000 0.00000 0.00002 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.00000
|
|
12 8PZ 0.00000 0.00709
|
|
13 9PX 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00100 0.00000 0.00000 0.00026
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 0.00000 -0.00083 0.00000 0.00000 -0.00018
|
|
45 2S 0.00000 -0.00254 0.00000 0.00000 -0.00042
|
|
46 3S 0.00000 0.01982 0.00000 0.00000 0.00364
|
|
47 4S 0.00000 0.01596 0.00000 0.00000 0.00410
|
|
48 5S 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
49 6S 0.00000 -0.00038 0.00000 0.00000 -0.00006
|
|
50 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 7PZ 0.00000 0.00182 0.00000 0.00000 -0.00001
|
|
53 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 8PZ 0.00000 0.00161 0.00000 0.00000 -0.00014
|
|
56 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 9PZ 0.00000 -0.00014 0.00000 0.00000 -0.00009
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 -0.00004 0.00000 0.00000 -0.00001
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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56 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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57 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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58 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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61 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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64 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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65 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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70 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
|
|
46 3S 0.16045
|
|
47 4S 0.13999 0.17219
|
|
48 5S -0.00036 -0.00018 0.00002
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49 6S -0.00378 -0.00208 0.00007 0.00043
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50 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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51 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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52 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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53 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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54 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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55 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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56 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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57 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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58 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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61 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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64 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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65 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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70 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
|
|
51 7PY 0.00000
|
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52 7PZ 0.00000 0.00701
|
|
53 8PX 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.00000 0.00000
|
|
55 8PZ 0.00000 0.00448 0.00000 0.00000 0.00709
|
|
56 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 9PZ 0.00000 0.00037 0.00000 0.00000 0.00100
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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61 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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64 11PZ 0.00000 0.00005 0.00000 0.00000 0.00001
|
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65 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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70 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 9PX 0.00000
|
|
57 9PY 0.00000 0.00000
|
|
58 9PZ 0.00000 0.00000 0.00026
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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61 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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62 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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70 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 10PZ 0.00000
|
|
62 11PX 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00000 0.00000 0.00000 0.00001
|
|
65 12D 0 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 12D+1 0.00000
|
|
67 12D-1 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 13D+1 0.00000
|
|
72 13D-1 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 14D+1 0.00000
|
|
77 14D-1 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 15F+1 0.00000
|
|
82 15F-1 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86
|
|
86 15F-3 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Li 1S 1.50490 0.75245 0.75245 0.00000
|
|
2 2S 0.47673 0.23836 0.23836 0.00000
|
|
3 3S 0.42723 0.21361 0.21361 0.00000
|
|
4 4S 0.50384 0.25192 0.25192 0.00000
|
|
5 5S 0.00007 0.00004 0.00004 0.00000
|
|
6 6S -0.00184 -0.00092 -0.00092 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.02989 0.01495 0.01495 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.04786 0.02393 0.02393 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00847 0.00424 0.00424 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00009 0.00005 0.00005 0.00000
|
|
22 12D 0 0.00094 0.00047 0.00047 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00149 0.00075 0.00075 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00032 0.00016 0.00016 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
44 2 Li 1S 1.50490 0.75245 0.75245 0.00000
|
|
45 2S 0.47673 0.23836 0.23836 0.00000
|
|
46 3S 0.42723 0.21361 0.21361 0.00000
|
|
47 4S 0.50384 0.25192 0.25192 0.00000
|
|
48 5S 0.00007 0.00004 0.00004 0.00000
|
|
49 6S -0.00184 -0.00092 -0.00092 0.00000
|
|
50 7PX 0.00000 0.00000 0.00000 0.00000
|
|
51 7PY 0.00000 0.00000 0.00000 0.00000
|
|
52 7PZ 0.02989 0.01495 0.01495 0.00000
|
|
53 8PX 0.00000 0.00000 0.00000 0.00000
|
|
54 8PY 0.00000 0.00000 0.00000 0.00000
|
|
55 8PZ 0.04786 0.02393 0.02393 0.00000
|
|
56 9PX 0.00000 0.00000 0.00000 0.00000
|
|
57 9PY 0.00000 0.00000 0.00000 0.00000
|
|
58 9PZ 0.00847 0.00424 0.00424 0.00000
|
|
59 10PX 0.00000 0.00000 0.00000 0.00000
|
|
60 10PY 0.00000 0.00000 0.00000 0.00000
|
|
61 10PZ 0.00000 0.00000 0.00000 0.00000
|
|
62 11PX 0.00000 0.00000 0.00000 0.00000
|
|
63 11PY 0.00000 0.00000 0.00000 0.00000
|
|
64 11PZ 0.00009 0.00005 0.00005 0.00000
|
|
65 12D 0 0.00094 0.00047 0.00047 0.00000
|
|
66 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
67 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
68 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
69 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
70 13D 0 0.00149 0.00075 0.00075 0.00000
|
|
71 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
72 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
73 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
74 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
75 14D 0 0.00000 0.00000 0.00000 0.00000
|
|
76 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
77 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
78 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
79 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
80 15F 0 0.00032 0.00016 0.00016 0.00000
|
|
81 15F+1 0.00000 0.00000 0.00000 0.00000
|
|
82 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
83 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
84 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
85 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
86 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Li 2.577934 0.422066
|
|
2 Li 0.422066 2.577934
|
|
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>= 66.1338
|
|
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= -16.6871 YY= -16.6871 ZZ= -2.2238
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.8211 YY= -4.8211 ZZ= 9.6422
|
|
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= -86.5562 YYYY= -86.5562 ZZZZ= -111.9759 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -28.8521 XXZZ= -38.7563 YYZZ= -38.7563
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.750130491837D+00 E-N=-3.794894323641D+01 KE= 1.488164891540D+01
|
|
Symmetry AG KE= 7.655724863728D+00
|
|
Symmetry B1G KE=-8.090938025559D-54
|
|
Symmetry B2G KE= 7.987272755414D-33
|
|
Symmetry B3G KE= 7.987272755414D-33
|
|
Symmetry AU KE= 5.362185714457D-54
|
|
Symmetry B1U KE= 7.225924051674D+00
|
|
Symmetry B2U KE= 1.874816517039D-34
|
|
Symmetry B3U KE= 1.874816517039D-34
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -2.453803 3.609498
|
|
2 (SGU)--O -2.453528 3.612962
|
|
3 (SGG)--O -0.180815 0.218364
|
|
4 (SGU)--V 0.006011 0.088440
|
|
5 (PIU)--V 0.027349 0.059043
|
|
6 (PIU)--V 0.027349 0.059043
|
|
7 (SGG)--V 0.038079 0.077296
|
|
8 (PIG)--V 0.055703 0.066537
|
|
9 (PIG)--V 0.055703 0.066537
|
|
10 (SGU)--V 0.065661 0.139652
|
|
11 (SGG)--V 0.109685 0.187823
|
|
12 (PIU)--V 0.116416 0.179233
|
|
13 (PIU)--V 0.116416 0.179233
|
|
14 (SGG)--V 0.146015 0.271462
|
|
15 (SGU)--V 0.154742 0.194516
|
|
16 (PIG)--V 0.162523 0.232450
|
|
17 (PIG)--V 0.162523 0.232450
|
|
18 (DLTG)--V 0.217594 0.236336
|
|
19 (DLTG)--V 0.217594 0.236336
|
|
20 (SGU)--V 0.242090 0.391028
|
|
21 (PIU)--V 0.253850 0.288180
|
|
22 (PIU)--V 0.253850 0.288180
|
|
23 (DLTU)--V 0.277703 0.298631
|
|
24 (DLTU)--V 0.277703 0.298631
|
|
25 (SGG)--V 0.311548 0.391546
|
|
26 (PIG)--V 0.357879 0.383976
|
|
27 (PIG)--V 0.357879 0.383976
|
|
28 (SGU)--V 0.373162 0.523549
|
|
29 (PIU)--V 0.456189 0.693608
|
|
30 (PIU)--V 0.456189 0.693608
|
|
31 (PIG)--V 0.467810 0.715087
|
|
32 (PIG)--V 0.467810 0.715087
|
|
33 (SGG)--V 0.489324 0.688518
|
|
34 (SGU)--V 0.538533 0.829193
|
|
35 (PIU)--V 0.691347 0.803304
|
|
36 (PIU)--V 0.691347 0.803304
|
|
37 (DLTG)--V 0.707617 0.776255
|
|
38 (DLTG)--V 0.707617 0.776255
|
|
39 (PHIU)--V 0.733282 0.786876
|
|
40 (PHIU)--V 0.733282 0.786876
|
|
41 (DLTG)--V 0.743161 0.843789
|
|
42 (DLTG)--V 0.743161 0.843789
|
|
43 (SGG)--V 0.756388 0.892970
|
|
44 (DLTU)--V 0.770878 0.887484
|
|
45 (DLTU)--V 0.770878 0.887484
|
|
46 (PHIG)--V 0.807902 0.866297
|
|
47 (PHIG)--V 0.807902 0.866297
|
|
48 (SGG)--V 0.820042 1.236441
|
|
49 (PIG)--V 0.835755 0.955551
|
|
50 (PIG)--V 0.835755 0.955551
|
|
51 (SGU)--V 0.898939 1.004775
|
|
52 (PIU)--V 0.900622 0.991921
|
|
53 (PIU)--V 0.900622 0.991921
|
|
54 (DLTU)--V 0.950199 1.017386
|
|
55 (DLTU)--V 0.950199 1.017386
|
|
56 (SGU)--V 1.038850 1.362321
|
|
57 (PIG)--V 1.135623 1.253358
|
|
58 (PIG)--V 1.135623 1.253358
|
|
59 (SGU)--V 1.223595 2.075911
|
|
60 (SGG)--V 1.327834 1.948808
|
|
61 (PIU)--V 3.442650 4.972555
|
|
62 (PIU)--V 3.442650 4.972555
|
|
63 (SGG)--V 3.460642 5.044988
|
|
64 (PIG)--V 3.495149 5.016444
|
|
65 (PIG)--V 3.495149 5.016444
|
|
66 (SGG)--V 3.732701 5.821365
|
|
67 (SGU)--V 3.811629 5.927707
|
|
68 (SGU)--V 3.952154 5.481128
|
|
69 (PIU)--V 14.876636 17.215618
|
|
70 (PIU)--V 14.876636 17.215618
|
|
71 (DLTG)--V 14.876839 17.216030
|
|
72 (DLTG)--V 14.876839 17.216030
|
|
73 (DLTU)--V 14.879115 17.218224
|
|
74 (DLTU)--V 14.879115 17.218224
|
|
75 (SGG)--V 14.880116 17.221748
|
|
76 (PIG)--V 14.888453 17.227035
|
|
77 (PIG)--V 14.888453 17.227035
|
|
78 (SGU)--V 14.891580 17.234790
|
|
79 (SGG)--V 15.863296 26.573024
|
|
80 (SGU)--V 15.988108 26.713355
|
|
81 (PIU)--V 18.248557 22.918992
|
|
82 (PIU)--V 18.248557 22.918992
|
|
83 (PIG)--V 18.280568 22.948582
|
|
84 (PIG)--V 18.280568 22.948582
|
|
85 (SGG)--V 18.280698 22.952599
|
|
86 (SGU)--V 18.598927 23.248587
|
|
Total kinetic energy from orbitals= 1.488164891540D+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 Tue Apr 9 11:35:53 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li2\LOOS\09-Apr-2019\0\\#p
|
|
ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\Li,
|
|
1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.8716638\MP2=
|
|
-14.9678503\MP3=-14.9807302\PUHF=-14.8716638\PMP2-0=-14.9678503\MP4SDQ
|
|
=-14.9839977\CCSD=-14.9861899\CCSD(T)=-14.9866773\RMSD=6.071e-09\PG=D*
|
|
H [C*(Li1.Li1)]\\@
|
|
|
|
|
|
THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS.
|
|
-- VLADIMIR NABAKOV
|
|
Job cpu time: 0 days 0 hours 0 minutes 28.1 seconds.
|
|
File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:35:53 2019.
|