3447 lines
222 KiB
Plaintext
3447 lines
222 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=LiH.inp
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Output=LiH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-129600.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 129601.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 1.8
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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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H 1 R
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Variables:
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R 1.61453
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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 1
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AtmWgt= 7.0160045 1.0078250
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= -4.0100000 0.0000000
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NMagM= 3.2564240 2.7928460
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AtZNuc= 3.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 3 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.614530
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---------------------------------------------------------------------
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Stoichiometry HLi
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Framework group C*V[C*(HLi)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 3 0 0.000000 0.000000 0.403632
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2 1 0 0.000000 0.000000 -1.210897
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
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Leave Link 202 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 43 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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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0.7594920000D-02 0.1000000000D+01
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Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.762754751051
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0.3266000000D+01 0.3554468856D-01
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0.6511000000D+00 0.1957964548D+00
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0.1696000000D+00 0.8639954123D+00
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Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.762754751051
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0.5578000000D-01 0.1000000000D+01
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Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.762754751051
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0.2050000000D-01 0.1000000000D+01
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Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.762754751051
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0.9101490000D-02 0.1000000000D+01
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Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.762754751051
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0.1874000000D+00 0.1000000000D+01
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Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.762754751051
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0.8010000000D-01 0.1000000000D+01
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Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.762754751051
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0.3676776000D-01 0.1000000000D+01
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Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.762754751051
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0.1829000000D+00 0.1000000000D+01
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Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.762754751051
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0.8078950000D-01 0.1000000000D+01
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Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -2.288264253153
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.288264253153
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.288264253153
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.288264253153
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -2.288264253153
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.288264253153
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.288264253153
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.288264253153
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.288264253153
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0.2470000000D+00 0.1000000000D+01
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There are 37 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 30 symmetry adapted basis functions of A1 symmetry.
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There are 7 symmetry adapted basis functions of A2 symmetry.
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There are 16 symmetry adapted basis functions of B1 symmetry.
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There are 16 symmetry adapted basis functions of B2 symmetry.
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69 basis functions, 101 primitive gaussians, 80 cartesian basis functions
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2 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.9832780444 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= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 0.9
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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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NBasis= 69 RedAO= T EigKep= 2.00D-03 NBF= 30 7 16 16
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NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16
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Leave Link 302 at Fri Apr 5 07:50:51 2019, MaxMem= 13421772800 cpu: 3.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 07:50:51 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 7.59D-03 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -8.04296117386459
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG)
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Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
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(PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI)
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(PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
|
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(PHI) (PHI) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
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(SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA)
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(DLTA) (PHI) (PHI) (DLTA) (DLTA) (SG) (SG) (PI)
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(PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
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(PI) (SG) (PI) (PI) (SG)
|
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The electronic state of the initial guess is 1-SG.
|
||
|
Leave Link 401 at Fri Apr 5 07:50:51 2019, MaxMem= 13421772800 cpu: 4.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
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|
Using DIIS extrapolation, IDIIS= 1040.
|
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|
Integral symmetry usage will be decided dynamically.
|
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4928190.
|
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IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505
|
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LenX= 13420219505 LenY= 13420212664
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
|
||
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
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|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -7.95904439438306
|
||
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DIIS: error= 2.19D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -7.95904439438306 IErMin= 1 ErrMin= 2.19D-02
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ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-02 BMatP= 1.76D-02
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IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01
|
||
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Coeff-Com: 0.100D+01
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||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.265 Goal= None Shift= 0.000
|
||
|
GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=2.40D-03 MaxDP=5.87D-02 OVMax= 1.23D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -7.97172782119135 Delta-E= -0.012683426808 Rises=F Damp=T
|
||
|
DIIS: error= 1.13D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -7.97172782119135 IErMin= 2 ErrMin= 1.13D-02
|
||
|
ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-03 BMatP= 1.76D-02
|
||
|
IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01
|
||
|
Coeff-Com: -0.113D+01 0.213D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.100D+01 0.200D+01
|
||
|
Gap= 0.285 Goal= None Shift= 0.000
|
||
|
RMSDP=1.49D-03 MaxDP=3.53D-02 DE=-1.27D-02 OVMax= 2.43D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -7.98672381322225 Delta-E= -0.014995992031 Rises=F Damp=F
|
||
|
DIIS: error= 8.27D-04 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -7.98672381322225 IErMin= 3 ErrMin= 8.27D-04
|
||
|
ErrMax= 8.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 5.05D-03
|
||
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.27D-03
|
||
|
Coeff-Com: 0.406D+00-0.767D+00 0.136D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.403D+00-0.760D+00 0.136D+01
|
||
|
Gap= 0.292 Goal= None Shift= 0.000
|
||
|
RMSDP=2.04D-04 MaxDP=3.85D-03 DE=-1.50D-02 OVMax= 1.10D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -7.98681454988064 Delta-E= -0.000090736658 Rises=F Damp=F
|
||
|
DIIS: error= 2.12D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -7.98681454988064 IErMin= 4 ErrMin= 2.12D-04
|
||
|
ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.43D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
|
||
|
Coeff-Com: -0.174D+00 0.335D+00-0.823D+00 0.166D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.174D+00 0.334D+00-0.822D+00 0.166D+01
|
||
|
Gap= 0.293 Goal= None Shift= 0.000
|
||
|
RMSDP=6.24D-05 MaxDP=1.52D-03 DE=-9.07D-05 OVMax= 4.86D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -7.98682453499579 Delta-E= -0.000009985115 Rises=F Damp=F
|
||
|
DIIS: error= 5.12D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -7.98682453499579 IErMin= 5 ErrMin= 5.12D-05
|
||
|
ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.08D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.341D-01-0.664D-01 0.214D+00-0.511D+00 0.133D+01
|
||
|
Coeff: 0.341D-01-0.664D-01 0.214D+00-0.511D+00 0.133D+01
|
||
|
Gap= 0.293 Goal= None Shift= 0.000
|
||
|
RMSDP=1.35D-05 MaxDP=3.23D-04 DE=-9.99D-06 OVMax= 5.42D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -7.98682472127751 Delta-E= -0.000000186282 Rises=F Damp=F
|
||
|
DIIS: error= 8.53D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -7.98682472127751 IErMin= 6 ErrMin= 8.53D-06
|
||
|
ErrMax= 8.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 2.65D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.314D-02 0.627D-02-0.300D-01 0.560D-01-0.287D+00 0.126D+01
|
||
|
Coeff: -0.314D-02 0.627D-02-0.300D-01 0.560D-01-0.287D+00 0.126D+01
|
||
|
Gap= 0.293 Goal= None Shift= 0.000
|
||
|
RMSDP=2.09D-06 MaxDP=5.11D-05 DE=-1.86D-07 OVMax= 1.86D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -7.98682473256578 Delta-E= -0.000000011288 Rises=F Damp=F
|
||
|
DIIS: error= 6.82D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -7.98682473256578 IErMin= 7 ErrMin= 6.82D-07
|
||
|
ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-12 BMatP= 1.11D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.962D-04 0.155D-03 0.169D-02 0.190D-03 0.234D-01-0.209D+00
|
||
|
Coeff-Com: 0.118D+01
|
||
|
Coeff: -0.962D-04 0.155D-03 0.169D-02 0.190D-03 0.234D-01-0.209D+00
|
||
|
Coeff: 0.118D+01
|
||
|
Gap= 0.293 Goal= None Shift= 0.000
|
||
|
RMSDP=1.81D-07 MaxDP=4.00D-06 DE=-1.13D-08 OVMax= 1.08D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -7.98682473263318 Delta-E= -0.000000000067 Rises=F Damp=F
|
||
|
DIIS: error= 8.99D-08 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -7.98682473263318 IErMin= 8 ErrMin= 8.99D-08
|
||
|
ErrMax= 8.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.90D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.598D-05-0.734D-05-0.390D-03 0.756D-04-0.425D-02 0.390D-01
|
||
|
Coeff-Com: -0.294D+00 0.126D+01
|
||
|
Coeff: 0.598D-05-0.734D-05-0.390D-03 0.756D-04-0.425D-02 0.390D-01
|
||
|
Coeff: -0.294D+00 0.126D+01
|
||
|
Gap= 0.293 Goal= None Shift= 0.000
|
||
|
RMSDP=2.95D-08 MaxDP=7.03D-07 DE=-6.74D-11 OVMax= 1.06D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -7.98682473263383 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 5.99D-09 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -7.98682473263383 IErMin= 9 ErrMin= 5.99D-09
|
||
|
ErrMax= 5.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-15 BMatP= 1.05D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.472D-05 0.861D-05 0.480D-04 0.135D-04 0.702D-03-0.630D-02
|
||
|
Coeff-Com: 0.520D-01-0.272D+00 0.123D+01
|
||
|
Coeff: -0.472D-05 0.861D-05 0.480D-04 0.135D-04 0.702D-03-0.630D-02
|
||
|
Coeff: 0.520D-01-0.272D+00 0.123D+01
|
||
|
Gap= 0.293 Goal= None Shift= 0.000
|
||
|
RMSDP=2.56D-09 MaxDP=4.17D-08 DE=-6.52D-13 OVMax= 1.14D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -7.98682473263 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.26D-08 -V/T= 2.0008
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 7.980470346271D+00 PE=-2.042408250047D+01 EE= 3.473509377131D+00
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 07:50:52 2019, MaxMem= 13421772800 cpu: 14.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 7.59D-03 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 5.73D-04
|
||
|
Largest core mixing into a valence orbital is 9.51D-05
|
||
|
Largest valence mixing into a core orbital is 5.73D-04
|
||
|
Largest core mixing into a valence orbital is 9.51D-05
|
||
|
Range of M.O.s used for correlation: 2 69
|
||
|
NBasis= 69 NAE= 2 NBE= 2 NFC= 1 NFV= 0
|
||
|
NROrb= 68 NOA= 1 NOB= 1 NVA= 67 NVB= 67
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.12181437D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.12181437D+02
|
||
|
|
||
|
Singles contribution to E2= -0.1069130817D-15
|
||
|
Leave Link 801 at Fri Apr 5 07:50:52 2019, MaxMem= 13421772800 cpu: 7.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 1 LenV= 13421457867
|
||
|
LASXX= 40321 LTotXX= 40321 LenRXX= 40321
|
||
|
LTotAB= 42960 MaxLAS= 220320 LenRXY= 220320
|
||
|
NonZer= 232968 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 981537
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 1 LenV= 13421457867
|
||
|
LASXX= 40321 LTotXX= 40321 LenRXX= 40321
|
||
|
LTotAB= 41558 MaxLAS= 220320 LenRXY= 220320
|
||
|
NonZer= 232968 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 981537
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
alpha-beta T2 = 0.1535565622D-01 E2= -0.2817678880D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1007648578D+01
|
||
|
E2 = -0.2817678880D-01 EUMP2 = -0.80150015214299D+01
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.79868247326D+01 E(PMP2)= -0.80150015214D+01
|
||
|
Leave Link 804 at Fri Apr 5 07:50:53 2019, MaxMem= 13421772800 cpu: 9.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973.
|
||
|
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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
MP4(R+Q)= 0.61656680D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.7179912D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0277506592
|
||
|
E3= -0.57329949D-02 EROMP3= -0.80207345163D+01
|
||
|
E4(SDQ)= -0.16890878D-02 ROMP4(SDQ)= -0.80224236041D+01
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.27744116E-01 E(Corr)= -8.0145688483
|
||
|
NORM(A)= 0.10073517D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 3.6914499D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0282294896
|
||
|
DE(Corr)= -0.33380446E-01 E(CORR)= -8.0202051784 Delta=-5.64D-03
|
||
|
NORM(A)= 0.10076726D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 3.4930007D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0306904773
|
||
|
DE(Corr)= -0.33542004E-01 E(CORR)= -8.0203667368 Delta=-1.62D-04
|
||
|
NORM(A)= 0.10095343D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 2.4690679D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0345281733
|
||
|
DE(Corr)= -0.34387176E-01 E(CORR)= -8.0212119088 Delta=-8.45D-04
|
||
|
NORM(A)= 0.10131248D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 8.2565699D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0332071262
|
||
|
DE(Corr)= -0.35730082E-01 E(CORR)= -8.0225548145 Delta=-1.34D-03
|
||
|
NORM(A)= 0.10118978D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.3710593D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0363990845
|
||
|
DE(Corr)= -0.35281943E-01 E(CORR)= -8.0221066757 Delta= 4.48D-04
|
||
|
NORM(A)= 0.10153478D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 3.2740324D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0363696926
|
||
|
DE(Corr)= -0.36381620E-01 E(CORR)= -8.0232063526 Delta=-1.10D-03
|
||
|
NORM(A)= 0.10153062D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.1941986D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0363696842
|
||
|
DE(Corr)= -0.36371314E-01 E(CORR)= -8.0231960464 Delta= 1.03D-05
|
||
|
NORM(A)= 0.10153058D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 4.0835921D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0363718921
|
||
|
DE(Corr)= -0.36370947E-01 E(CORR)= -8.0231956795 Delta= 3.67D-07
|
||
|
NORM(A)= 0.10153100D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.2095461D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0363719339
|
||
|
DE(Corr)= -0.36371878E-01 E(CORR)= -8.0231966101 Delta=-9.31D-07
|
||
|
NORM(A)= 0.10153105D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 4.8804722D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0363719656
|
||
|
DE(Corr)= -0.36371935E-01 E(CORR)= -8.0231966673 Delta=-5.72D-08
|
||
|
NORM(A)= 0.10153106D+01
|
||
|
CI/CC converged in 11 iterations to DelEn=-5.72D-08 Conv= 1.00D-07 ErrA1= 4.88D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 4.05D-02
|
||
|
Time for triples= 0.04 seconds.
|
||
|
T4(CCSD)= 0.00000000D+00
|
||
|
T5(CCSD)= 0.00000000D+00
|
||
|
CCSD(T)= -0.80231966673D+01
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 07:50:56 2019, MaxMem= 13421772800 cpu: 87.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG)
|
||
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI)
|
||
|
(PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (PI)
|
||
|
(PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG)
|
||
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI)
|
||
|
(PHI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI)
|
||
|
(PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
|
||
|
(PI) (SG) (PI) (PI) (SG)
|
||
|
The electronic state is 1-SG.
|
||
|
Alpha occ. eigenvalues -- -2.44782 -0.30048
|
||
|
Alpha virt. eigenvalues -- -0.00756 0.01611 0.01611 0.02360 0.02611
|
||
|
Alpha virt. eigenvalues -- 0.05185 0.05185 0.07678 0.09973 0.10389
|
||
|
Alpha virt. eigenvalues -- 0.10389 0.11181 0.11181 0.11734 0.15107
|
||
|
Alpha virt. eigenvalues -- 0.15107 0.21230 0.26833 0.30234 0.30234
|
||
|
Alpha virt. eigenvalues -- 0.30421 0.30421 0.31992 0.31992 0.32013
|
||
|
Alpha virt. eigenvalues -- 0.33217 0.33663 0.33663 0.34029 0.34029
|
||
|
Alpha virt. eigenvalues -- 0.42301 0.42301 0.46504 0.54417 0.54417
|
||
|
Alpha virt. eigenvalues -- 0.64646 0.81118 0.81118 0.81213 0.81213
|
||
|
Alpha virt. eigenvalues -- 0.81973 0.84882 0.88446 0.88446 0.93844
|
||
|
Alpha virt. eigenvalues -- 0.93844 0.94989 0.94989 1.06714 1.09459
|
||
|
Alpha virt. eigenvalues -- 1.09459 1.29282 1.29834 1.29834 1.54817
|
||
|
Alpha virt. eigenvalues -- 1.58350 1.58350 3.26030 3.48113 4.09846
|
||
|
Alpha virt. eigenvalues -- 4.09846 4.16803 4.16803 4.25484 4.53050
|
||
|
Alpha virt. eigenvalues -- 4.53050 4.67599
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O V V V
|
||
|
Eigenvalues -- -2.44782 -0.30048 -0.00756 0.01611 0.01611
|
||
|
1 1 Li 1S 0.75914 -0.08374 -0.03336 0.00000 0.00000
|
||
|
2 2S -0.28277 0.10398 0.04478 0.00000 0.00000
|
||
|
3 3S -0.04575 0.28676 0.00334 0.00000 0.00000
|
||
|
4 4S 0.00848 0.05498 0.10112 0.00000 0.00000
|
||
|
5 5S -0.00039 -0.00575 0.63018 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.01765 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.01765
|
||
|
8 6PZ 0.02789 -0.14736 0.07225 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.18179 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.18179
|
||
|
11 7PZ 0.01750 -0.11643 0.23775 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.40834 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.40834
|
||
|
14 8PZ -0.00758 0.00709 0.16481 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 1.24928 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 1.24928
|
||
|
17 9PZ 0.00214 -0.00115 0.33745 0.00000 0.00000
|
||
|
18 10D 0 -0.00914 0.02934 0.00809 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00930 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00930
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00638 0.02334 -0.03296 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.05988 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.05988
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00155 0.00605 0.06103 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.13277 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.13277
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00434 -0.01025 -0.00155 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00322 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00322
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00047 -0.00493 0.01000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.01532 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.01532
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00054 0.16794 -0.02335 0.00000 0.00000
|
||
|
48 2S 0.01079 0.28749 -0.04954 0.00000 0.00000
|
||
|
49 3S 0.04838 0.26461 0.04214 0.00000 0.00000
|
||
|
50 4S -0.00368 0.04872 0.05290 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00080 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00080
|
||
|
53 5PZ -0.00057 0.00295 -0.00002 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 -0.00019 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 -0.00019
|
||
|
56 6PZ 0.00813 0.00989 -0.00261 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 -0.03760 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 -0.03760
|
||
|
59 7PZ 0.01677 0.00322 0.01979 0.00000 0.00000
|
||
|
60 8D 0 0.00040 0.00135 -0.00029 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00091 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00091
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00205 0.00698 -0.00118 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 -0.00688 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00688
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.02360 0.02611 0.05185 0.05185 0.07678
|
||
|
1 1 Li 1S -0.03753 0.00013 0.00000 0.00000 0.04402
|
||
|
2 2S 0.05754 0.00148 0.00000 0.00000 -0.03927
|
||
|
3 3S 0.19106 -0.36540 0.00000 0.00000 0.81357
|
||
|
4 4S -1.19568 -1.37791 0.00000 0.00000 -6.04342
|
||
|
5 5S -1.56911 -1.00105 0.00000 0.00000 -0.52986
|
||
|
6 6PX 0.00000 0.00000 0.09554 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.09554 0.00000
|
||
|
8 6PZ 0.06671 0.01250 0.00000 0.00000 -0.12420
|
||
|
9 7PX 0.00000 0.00000 -0.25357 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.25357 0.00000
|
||
|
11 7PZ 0.01051 0.60523 0.00000 0.00000 -0.57530
|
||
|
12 8PX 0.00000 0.00000 1.81720 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 1.81720 0.00000
|
||
|
14 8PZ 2.19577 -0.06186 0.00000 0.00000 4.26038
|
||
|
15 9PX 0.00000 0.00000 -1.34293 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -1.34293 0.00000
|
||
|
17 9PZ -0.98225 1.33011 0.00000 0.00000 -1.05719
|
||
|
18 10D 0 -0.02333 0.00580 0.00000 0.00000 0.06471
|
||
|
19 10D+1 0.00000 0.00000 0.04262 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.04262 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.18282 -0.14053 0.00000 0.00000 -0.03789
|
||
|
24 11D+1 0.00000 0.00000 0.02532 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.02532 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.32366 -0.08810 0.00000 0.00000 -0.13815
|
||
|
29 12D+1 0.00000 0.00000 0.29704 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.29704 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00685 -0.01586 0.00000 0.00000 -0.04237
|
||
|
34 13F+1 0.00000 0.00000 -0.01327 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.01327 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00310 0.06311 0.00000 0.00000 0.11215
|
||
|
41 14F+1 0.00000 0.00000 -0.02809 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.02809 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.01726 0.01812 0.00000 0.00000 0.02956
|
||
|
48 2S -0.02064 -0.02559 0.00000 0.00000 0.02252
|
||
|
49 3S -0.22352 0.67989 0.00000 0.00000 -0.13430
|
||
|
50 4S 3.01510 2.04117 0.00000 0.00000 6.38228
|
||
|
51 5PX 0.00000 0.00000 0.00087 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00087 0.00000
|
||
|
53 5PZ -0.00026 0.00077 0.00000 0.00000 0.00381
|
||
|
54 6PX 0.00000 0.00000 0.00634 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00634 0.00000
|
||
|
56 6PZ 0.00289 -0.00641 0.00000 0.00000 -0.03595
|
||
|
57 7PX 0.00000 0.00000 0.14743 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.14743 0.00000
|
||
|
59 7PZ -0.01421 0.17205 0.00000 0.00000 -0.16141
|
||
|
60 8D 0 -0.00034 -0.00068 0.00000 0.00000 0.00143
|
||
|
61 8D+1 0.00000 0.00000 -0.00130 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 -0.00130 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00360 0.01123 0.00000 0.00000 -0.02317
|
||
|
66 9D+1 0.00000 0.00000 0.02469 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.02469 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.09973 0.10389 0.10389 0.11181 0.11181
|
||
|
1 1 Li 1S 0.03322 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.04165 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.44731 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -7.52155 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -1.47168 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.06907 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.06907
|
||
|
8 6PZ 0.05041 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.07245 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.07245
|
||
|
11 7PZ 1.11403 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.35159 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.35159
|
||
|
14 8PZ 3.10585 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.18021 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.18021
|
||
|
17 9PZ 0.21542 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.10090 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.13991 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.13991
|
||
|
21 10D+2 0.00000 0.11729 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.11729 0.00000 0.00000
|
||
|
23 11D 0 0.10024 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.45353 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.45353
|
||
|
26 11D+2 0.00000 -0.47524 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.47524 0.00000 0.00000
|
||
|
28 12D 0 -1.55472 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 1.25996 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 1.25996
|
||
|
31 12D+2 0.00000 1.29566 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 1.29566 0.00000 0.00000
|
||
|
33 13F 0 -0.01989 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.03871 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.03871
|
||
|
36 13F+2 0.00000 -0.01640 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 -0.01640 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.10573 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.10098 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.10098
|
||
|
43 14F+2 0.00000 0.09004 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.09004 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.02549 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S -0.13505 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 1.02596 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 9.71570 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00008 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
53 5PZ -0.00264 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 -0.01244 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 -0.01244
|
||
|
56 6PZ 0.00977 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.07388 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.07388
|
||
|
59 7PZ 0.22658 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 -0.00064 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00047 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00047
|
||
|
63 8D+2 0.00000 -0.00108 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 -0.00108 0.00000 0.00000
|
||
|
65 9D 0 0.01779 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.03012 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.03012
|
||
|
68 9D+2 0.00000 0.00939 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00939 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.11734 0.15107 0.15107 0.21230 0.26833
|
||
|
1 1 Li 1S -0.01625 0.00000 0.00000 0.09590 0.02687
|
||
|
2 2S 0.02833 0.00000 0.00000 -0.18288 -0.08269
|
||
|
3 3S -1.34373 0.00000 0.00000 -3.41840 -1.44525
|
||
|
4 4S -0.59818 0.00000 0.00000 12.18144 -4.53481
|
||
|
5 5S 0.13746 0.00000 0.00000 0.40249 -0.47796
|
||
|
6 6PX 0.00000 -0.13483 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.13483 0.00000 0.00000
|
||
|
8 6PZ 0.18396 0.00000 0.00000 0.09365 0.09412
|
||
|
9 7PX 0.00000 -1.93011 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -1.93011 0.00000 0.00000
|
||
|
11 7PZ 2.50401 0.00000 0.00000 -1.65689 2.77449
|
||
|
12 8PX 0.00000 2.15390 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 2.15390 0.00000 0.00000
|
||
|
14 8PZ -2.21610 0.00000 0.00000 -4.28248 0.88063
|
||
|
15 9PX 0.00000 -0.95678 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.95678 0.00000 0.00000
|
||
|
17 9PZ 0.96963 0.00000 0.00000 0.35458 0.25286
|
||
|
18 10D 0 0.12225 0.00000 0.00000 -0.13264 -0.25982
|
||
|
19 10D+1 0.00000 0.05055 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.05055 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.88438 0.00000 0.00000 0.61808 0.73796
|
||
|
24 11D+1 0.00000 0.02711 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.02711 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.90709 0.00000 0.00000 1.57788 -1.60610
|
||
|
29 12D+1 0.00000 0.09993 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.09993 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.06139 0.00000 0.00000 0.03817 0.10748
|
||
|
34 13F+1 0.00000 -0.03071 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -0.03071 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.27187 0.00000 0.00000 -0.32952 -0.06085
|
||
|
41 14F+1 0.00000 -0.15143 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.15143 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.00639 0.00000 0.00000 -0.01869 0.09367
|
||
|
48 2S -0.20743 0.00000 0.00000 0.15088 0.08942
|
||
|
49 3S 2.26230 0.00000 0.00000 -1.57437 2.75281
|
||
|
50 4S 0.28545 0.00000 0.00000 -10.06765 4.66849
|
||
|
51 5PX 0.00000 -0.00320 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 -0.00320 0.00000 0.00000
|
||
|
53 5PZ 0.00368 0.00000 0.00000 -0.00421 -0.01715
|
||
|
54 6PX 0.00000 -0.00083 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 -0.00083 0.00000 0.00000
|
||
|
56 6PZ -0.06274 0.00000 0.00000 0.01633 0.13846
|
||
|
57 7PX 0.00000 0.42734 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.42734 0.00000 0.00000
|
||
|
59 7PZ 0.59612 0.00000 0.00000 0.73414 0.28847
|
||
|
60 8D 0 -0.00323 0.00000 0.00000 -0.01095 0.00492
|
||
|
61 8D+1 0.00000 -0.00632 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 -0.00632 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.02110 0.00000 0.00000 0.13799 0.03154
|
||
|
66 9D+1 0.00000 0.07283 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.07283 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.30234 0.30234 0.30421 0.30421 0.31992
|
||
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.06132 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.06132 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.38226 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.38226 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.03179 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.03179 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.02236 0.00000 0.00000 0.00000
|
||
|
16 9PY -0.02236 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.14198 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.14198 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.22639 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.22639 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.80586 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.80586 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 1.42724 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 1.42724 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 -0.83062 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -0.83062 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.90347 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 -0.90347 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 -0.20015 0.00000 0.00000 0.00000
|
||
|
35 13F-1 -0.20015 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 -0.12123 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 -0.12123 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.25892
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 1.10562 0.00000 0.00000 0.00000
|
||
|
42 14F-1 1.10562 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.72571 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.72571 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 1.16210
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 -0.00879 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00879 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.05871 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.05871 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 -0.70195 0.00000 0.00000 0.00000
|
||
|
58 7PY -0.70195 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 -0.00119 0.00000 0.00000 0.00000
|
||
|
62 8D-1 -0.00119 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 -0.00359 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 -0.00359 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.04184 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.04184 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.02463 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.02463 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.31992 0.32013 0.33217 0.33663 0.33663
|
||
|
1 1 Li 1S 0.00000 0.02044 0.01892 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.08932 -0.05462 0.00000 0.00000
|
||
|
3 3S 0.00000 -5.29485 1.24140 0.00000 0.00000
|
||
|
4 4S 0.00000 0.51328 6.83908 0.00000 0.00000
|
||
|
5 5S 0.00000 0.13127 0.56625 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.03789
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.03789 0.00000
|
||
|
8 6PZ 0.00000 -0.02915 -0.01259 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.19885
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.19885 0.00000
|
||
|
11 7PZ 0.00000 4.92570 -3.01725 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.06150
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.06150 0.00000
|
||
|
14 8PZ 0.00000 -2.28413 -1.98367 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.01701
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.01701 0.00000
|
||
|
17 9PZ 0.00000 0.68999 -0.04236 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.06518 0.02810 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.28965
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.28965 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -2.43172 0.35961 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.49671
|
||
|
25 11D-1 0.00000 0.00000 0.00000 1.49671 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.75508 1.36355 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.71610
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.71610 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.01812 0.30290 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.28324
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.28324 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 -0.25892 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.16114 -1.48820 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.95119
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.95119 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 1.16210 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.04883 -0.02054 0.00000 0.00000
|
||
|
48 2S 0.00000 -0.32984 0.26828 0.00000 0.00000
|
||
|
49 3S 0.00000 6.58947 -4.01881 0.00000 0.00000
|
||
|
50 4S 0.00000 -0.65311 -6.55489 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00571
|
||
|
52 5PY 0.00000 0.00000 0.00000 -0.00571 0.00000
|
||
|
53 5PZ 0.00000 0.00712 -0.00924 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 -0.06021
|
||
|
55 6PY 0.00000 0.00000 0.00000 -0.06021 0.00000
|
||
|
56 6PZ 0.00000 -0.02856 0.06228 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.24457
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.24457 0.00000
|
||
|
59 7PZ 0.00000 1.74294 -0.61286 0.00000 0.00000
|
||
|
60 8D 0 0.00000 -0.00433 0.00899 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00034
|
||
|
62 8D-1 0.00000 0.00000 0.00000 -0.00034 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.06838 -0.09344 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 -0.13500
|
||
|
67 9D-1 0.00000 0.00000 0.00000 -0.13500 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.34029 0.34029 0.42301 0.42301 0.46504
|
||
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.07652
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.30320
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.44007
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -6.74864
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.04848
|
||
|
6 6PX 0.00000 0.00000 0.56417 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.56417 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.22331
|
||
|
9 7PX 0.00000 0.00000 -3.97749 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -3.97749 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 5.22180
|
||
|
12 8PX 0.00000 0.00000 1.48912 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 1.48912 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 1.26076
|
||
|
15 9PX 0.00000 0.00000 -0.53591 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.53591 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.02777
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.18328
|
||
|
19 10D+1 0.00000 0.00000 0.29211 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.29211 0.00000
|
||
|
21 10D+2 -0.13506 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.13506 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -2.90382
|
||
|
24 11D+1 0.00000 0.00000 2.38741 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 2.38741 0.00000
|
||
|
26 11D+2 1.14031 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 1.14031 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -1.04666
|
||
|
29 12D+1 0.00000 0.00000 0.02029 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.02029 0.00000
|
||
|
31 12D+2 -0.62051 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 -0.62051 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.06774
|
||
|
34 13F+1 0.00000 0.00000 -0.16808 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.16808 0.00000
|
||
|
36 13F+2 0.19906 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.19906 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 1.83007
|
||
|
41 14F+1 0.00000 0.00000 -1.24779 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -1.24779 0.00000
|
||
|
43 14F+2 -0.91692 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 -0.91692 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00193
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.16877
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 6.85202
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 3.98389
|
||
|
51 5PX 0.00000 0.00000 0.01080 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.01080 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03068
|
||
|
54 6PX 0.00000 0.00000 -0.04100 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 -0.04100 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.13933
|
||
|
57 7PX 0.00000 0.00000 4.06840 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 4.06840 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -2.33257
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.01003
|
||
|
61 8D+1 0.00000 0.00000 -0.02465 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 -0.02465 0.00000
|
||
|
63 8D+2 0.01082 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.01082 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.13711
|
||
|
66 9D+1 0.00000 0.00000 0.37739 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.37739 0.00000
|
||
|
68 9D+2 -0.07429 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 -0.07429 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.54417 0.54417 0.64646 0.81118 0.81118
|
||
|
1 1 Li 1S 0.00000 0.00000 -0.05769 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.01470 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 2.66971 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -2.08712 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.14641 0.00000 0.00000
|
||
|
6 6PX -1.17057 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -1.17057 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.85961 0.00000 0.00000
|
||
|
9 7PX -1.41805 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -1.41805 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.67239 0.00000 0.00000
|
||
|
12 8PX -0.25265 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.25265 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 1.04829 0.00000 0.00000
|
||
|
15 9PX 0.14812 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.14812 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.13794 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -1.20303 0.00000 0.00000
|
||
|
19 10D+1 -0.27255 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.27255 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -1.62946 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -1.62946
|
||
|
23 11D 0 0.00000 0.00000 1.96961 0.00000 0.00000
|
||
|
24 11D+1 2.46870 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 2.46870 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 1.67742 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.67742
|
||
|
28 12D 0 0.00000 0.00000 -1.05028 0.00000 0.00000
|
||
|
29 12D+1 -0.00995 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.00995 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 -0.67177 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.67177
|
||
|
33 13F 0 0.00000 0.00000 0.51637 0.00000 0.00000
|
||
|
34 13F+1 0.08989 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.08989 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 -0.31797 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.31797
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.35018 0.00000 0.00000
|
||
|
41 14F+1 -1.31874 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -1.31874 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.13241 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.13241
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.14641 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.11566 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -2.12159 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 1.77821 0.00000 0.00000
|
||
|
51 5PX 0.03356 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.03356 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 -0.03804 0.00000 0.00000
|
||
|
54 6PX -0.21054 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 -0.21054 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.50791 0.00000 0.00000
|
||
|
57 7PX 3.79641 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 3.79641 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 -1.20265 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.02099 0.00000 0.00000
|
||
|
61 8D+1 -0.00207 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 -0.00207 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00607 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00607
|
||
|
65 9D 0 0.00000 0.00000 -0.07719 0.00000 0.00000
|
||
|
66 9D+1 -0.03044 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 -0.03044 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 -0.10025 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.10025
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.81213 0.81213 0.81973 0.84882 0.88446
|
||
|
1 1 Li 1S 0.00000 0.00000 -0.01465 0.03487 0.00000
|
||
|
2 2S 0.00000 0.00000 0.10001 -0.09332 0.00000
|
||
|
3 3S 0.00000 0.00000 -6.78282 -3.28108 0.00000
|
||
|
4 4S 0.00000 0.00000 -2.63773 -0.15097 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.32943 0.10487 0.00000
|
||
|
6 6PX -0.19157 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.19157 0.00000 0.00000 0.63535
|
||
|
8 6PZ 0.00000 0.00000 1.68970 0.54387 0.00000
|
||
|
9 7PX 0.02673 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.02673 0.00000 0.00000 0.55048
|
||
|
11 7PZ 0.00000 0.00000 4.19018 2.32182 0.00000
|
||
|
12 8PX -0.06785 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.06785 0.00000 0.00000 -0.07296
|
||
|
14 8PZ 0.00000 0.00000 0.02046 -0.74788 0.00000
|
||
|
15 9PX 0.02598 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.02598 0.00000 0.00000 0.01956
|
||
|
17 9PZ 0.00000 0.00000 0.30415 0.22364 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.85601 0.74914 0.00000
|
||
|
19 10D+1 1.67579 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 1.67579 0.00000 0.00000 -0.73292
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.44346 -1.47556 0.00000
|
||
|
24 11D+1 -1.60576 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -1.60576 0.00000 0.00000 -0.21253
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.67936 0.33258 0.00000
|
||
|
29 12D+1 0.69282 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.69282 0.00000 0.00000 -0.12703
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.59418 0.72319 0.00000
|
||
|
34 13F+1 0.22957 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.22957 0.00000 0.00000 1.54208
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.49381 -0.42924 0.00000
|
||
|
41 14F+1 -0.13824 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.13824 0.00000 0.00000 -0.54694
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.01406 -0.04257 0.00000
|
||
|
48 2S 0.00000 0.00000 -1.39949 -0.97792 0.00000
|
||
|
49 3S 0.00000 0.00000 9.31399 4.88626 0.00000
|
||
|
50 4S 0.00000 0.00000 3.01193 -0.14078 0.00000
|
||
|
51 5PX 0.00586 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00586 0.00000 0.00000 0.02588
|
||
|
53 5PZ 0.00000 0.00000 -0.00429 0.01134 0.00000
|
||
|
54 6PX -0.12559 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 -0.12559 0.00000 0.00000 -0.11658
|
||
|
56 6PZ 0.00000 0.00000 -0.21240 -0.06375 0.00000
|
||
|
57 7PX 0.23116 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.23116 0.00000 0.00000 -1.19909
|
||
|
59 7PZ 0.00000 0.00000 3.03667 1.26162 0.00000
|
||
|
60 8D 0 0.00000 0.00000 -0.02107 0.02142 0.00000
|
||
|
61 8D+1 0.00052 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00052 0.00000 0.00000 0.01543
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.27645 -0.37667 0.00000
|
||
|
66 9D+1 0.09141 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.09141 0.00000 0.00000 -0.71430
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.88446 0.93844 0.93844 0.94989 0.94989
|
||
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.63535 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.55048 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.07296 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.01956 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 -0.73292 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.27727
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.27727 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 -0.21253 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.30052
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.30052 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 -0.12703 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.10256
|
||
|
32 12D-2 0.00000 0.00000 0.00000 -0.10256 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 1.54208 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 1.24535
|
||
|
37 13F-2 0.00000 0.00000 0.00000 1.24535 0.00000
|
||
|
38 13F+3 0.00000 0.00000 1.36425 0.00000 0.00000
|
||
|
39 13F-3 0.00000 1.36425 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 -0.54694 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.75427
|
||
|
44 14F-2 0.00000 0.00000 0.00000 -0.75427 0.00000
|
||
|
45 14F+3 0.00000 0.00000 -0.76008 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.76008 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.02588 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX -0.11658 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX -1.19909 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.01543 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.01828
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.01828 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 -0.71430 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 -0.18186
|
||
|
69 9D-2 0.00000 0.00000 0.00000 -0.18186 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.06714 1.09459 1.09459 1.29282 1.29834
|
||
|
1 1 Li 1S -0.16479 0.00000 0.00000 -0.17452 0.00000
|
||
|
2 2S 0.03779 0.00000 0.00000 0.33689 0.00000
|
||
|
3 3S -4.29945 0.00000 0.00000 -5.53384 0.00000
|
||
|
4 4S 5.45666 0.00000 0.00000 -1.07771 0.00000
|
||
|
5 5S 0.12454 0.00000 0.00000 -0.05586 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -1.26393
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 1.84424 0.00000 0.00000 0.60205 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.92290
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.22702 0.00000 0.00000 3.50787 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.38274
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -2.02508 0.00000 0.00000 -0.43707 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.12540
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.24666 0.00000 0.00000 0.22165 0.00000
|
||
|
18 10D 0 -0.86169 0.00000 0.00000 1.62925 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.80752
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.44549 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.44549 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.12002 0.00000 0.00000 -1.94372 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.40527
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.13581 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.13581 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.89986 0.00000 0.00000 0.06053 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.17699
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.01432 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.01432 0.00000 0.00000 0.00000
|
||
|
33 13F 0 1.26222 0.00000 0.00000 -1.27241 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.14863
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.77336 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.77336 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.70650 0.00000 0.00000 0.78606 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.90874
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.03099 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.03099 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.02748 0.00000 0.00000 -0.05014 0.00000
|
||
|
48 2S 1.68462 0.00000 0.00000 -3.26647 0.00000
|
||
|
49 3S 0.99203 0.00000 0.00000 8.98567 0.00000
|
||
|
50 4S -3.99322 0.00000 0.00000 0.93925 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.03288
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ -0.03163 0.00000 0.00000 0.01008 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 -0.46482
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.33108 0.00000 0.00000 -0.23518 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 3.59127
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 1.71622 0.00000 0.00000 2.53435 0.00000
|
||
|
60 8D 0 -0.05268 0.00000 0.00000 -0.07698 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 -0.08581
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 -0.08276 0.00000 0.00000
|
||
|
64 8D-2 0.00000 -0.08276 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.97256 0.00000 0.00000 1.18869 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 1.70172
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 1.36773 0.00000 0.00000
|
||
|
69 9D-2 0.00000 1.36773 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.29834 1.54817 1.58350 1.58350 3.26030
|
||
|
1 1 Li 1S 0.00000 -0.20204 0.00000 0.00000 0.33580
|
||
|
2 2S 0.00000 -0.45726 0.00000 0.00000 0.67060
|
||
|
3 3S 0.00000 -4.64472 0.00000 0.00000 -2.25480
|
||
|
4 4S 0.00000 -0.21978 0.00000 0.00000 -2.72254
|
||
|
5 5S 0.00000 -0.01541 0.00000 0.00000 -0.11563
|
||
|
6 6PX 0.00000 0.00000 0.00000 -1.17570 0.00000
|
||
|
7 6PY -1.26393 0.00000 -1.17570 0.00000 0.00000
|
||
|
8 6PZ 0.00000 2.19781 0.00000 0.00000 -0.15699
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.01919 0.00000
|
||
|
10 7PY -1.92290 0.00000 -0.01919 0.00000 0.00000
|
||
|
11 7PZ 0.00000 3.04936 0.00000 0.00000 2.19225
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.11005 0.00000
|
||
|
13 8PY 0.38274 0.00000 0.11005 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.49406 0.00000 0.00000 0.44570
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.05034 0.00000
|
||
|
16 9PY -0.12540 0.00000 -0.05034 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.15609 0.00000 0.00000 0.08934
|
||
|
18 10D 0 0.00000 -1.34148 0.00000 0.00000 0.85643
|
||
|
19 10D+1 0.00000 0.00000 0.00000 1.78898 0.00000
|
||
|
20 10D-1 0.80752 0.00000 1.78898 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -1.02666 0.00000 0.00000 -0.58794
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.56679 0.00000
|
||
|
25 11D-1 1.40527 0.00000 -0.56679 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.35467 0.00000 0.00000 -0.37336
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.09188 0.00000
|
||
|
30 12D-1 0.17699 0.00000 0.09188 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.27967 0.00000 0.00000 -0.57880
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -1.26012 0.00000
|
||
|
35 13F-1 0.14863 0.00000 -1.26012 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.56604 0.00000 0.00000 0.19060
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.49759 0.00000
|
||
|
42 14F-1 -0.90874 0.00000 0.49759 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.08670 0.00000 0.00000 1.69839
|
||
|
48 2S 0.00000 1.00748 0.00000 0.00000 -4.11076
|
||
|
49 3S 0.00000 5.89563 0.00000 0.00000 5.77788
|
||
|
50 4S 0.00000 0.01783 0.00000 0.00000 2.28379
|
||
|
51 5PX 0.00000 0.00000 0.00000 -0.12075 0.00000
|
||
|
52 5PY 0.03288 0.00000 -0.12075 0.00000 0.00000
|
||
|
53 5PZ 0.00000 -0.13533 0.00000 0.00000 0.01597
|
||
|
54 6PX 0.00000 0.00000 0.00000 1.98743 0.00000
|
||
|
55 6PY -0.46482 0.00000 1.98743 0.00000 0.00000
|
||
|
56 6PZ 0.00000 2.04385 0.00000 0.00000 -0.49616
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.02035 0.00000
|
||
|
58 7PY 3.59127 0.00000 0.02035 0.00000 0.00000
|
||
|
59 7PZ 0.00000 -0.12700 0.00000 0.00000 1.63088
|
||
|
60 8D 0 0.00000 0.00274 0.00000 0.00000 0.17718
|
||
|
61 8D+1 0.00000 0.00000 0.00000 -0.03487 0.00000
|
||
|
62 8D-1 -0.08581 0.00000 -0.03487 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 -0.00845 0.00000 0.00000 0.32041
|
||
|
66 9D+1 0.00000 0.00000 0.00000 1.33099 0.00000
|
||
|
67 9D-1 1.70172 0.00000 1.33099 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.48113 4.09846 4.09846 4.16803 4.16803
|
||
|
1 1 Li 1S 1.61341 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 2.42670 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -1.09841 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.69776 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -0.08964 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.41523 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.41523
|
||
|
8 6PZ 1.01627 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.71608 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.71608
|
||
|
11 7PZ -0.77165 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.21703 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.21703
|
||
|
14 8PZ -0.00945 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.08036 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.08036
|
||
|
17 9PZ 0.00095 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.27445 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.24719 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.24719
|
||
|
21 10D+2 0.00000 0.00000 0.03087 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.03087 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.66991 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.55051 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.55051
|
||
|
26 11D+2 0.00000 0.00000 0.13378 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.13378 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.10621 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00867 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00867
|
||
|
31 12D+2 0.00000 0.00000 -0.03640 0.00000 0.00000
|
||
|
32 12D-2 0.00000 -0.03640 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.01122 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.03259 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.03259
|
||
|
36 13F+2 0.00000 0.00000 -0.03689 0.00000 0.00000
|
||
|
37 13F-2 0.00000 -0.03689 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.34797 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.25245 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.25245
|
||
|
43 14F+2 0.00000 0.00000 -0.12366 0.00000 0.00000
|
||
|
44 14F-2 0.00000 -0.12366 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.32470 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.27053 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.41915 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S -0.00646 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.05346 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.05346
|
||
|
53 5PZ 0.31540 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 -0.04542 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 -0.04542
|
||
|
56 6PZ 0.12818 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 -1.12303 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 -1.12303
|
||
|
59 7PZ 1.61014 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.01239 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 1.15362 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 1.15362
|
||
|
63 8D+2 0.00000 0.00000 1.12597 0.00000 0.00000
|
||
|
64 8D-2 0.00000 1.12597 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.74987 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 -0.81996 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.81996
|
||
|
68 9D+2 0.00000 0.00000 -0.54718 0.00000 0.00000
|
||
|
69 9D-2 0.00000 -0.54718 0.00000 0.00000 0.00000
|
||
|
66 67 68 69
|
||
|
V V V V
|
||
|
Eigenvalues -- 4.25484 4.53050 4.53050 4.67599
|
||
|
1 1 Li 1S 0.31569 0.00000 0.00000 0.52923
|
||
|
2 2S 0.79397 0.00000 0.00000 0.81472
|
||
|
3 3S -1.59766 0.00000 0.00000 -2.23115
|
||
|
4 4S 0.07984 0.00000 0.00000 -0.06847
|
||
|
5 5S -0.03029 0.00000 0.00000 -0.02913
|
||
|
6 6PX 0.00000 -0.32610 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.32610 0.00000
|
||
|
8 6PZ 0.04744 0.00000 0.00000 1.26559
|
||
|
9 7PX 0.00000 0.30536 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.30536 0.00000
|
||
|
11 7PZ 0.56053 0.00000 0.00000 1.10649
|
||
|
12 8PX 0.00000 0.00559 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00559 0.00000
|
||
|
14 8PZ -0.16132 0.00000 0.00000 -0.12957
|
||
|
15 9PX 0.00000 -0.01019 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.01019 0.00000
|
||
|
17 9PZ 0.05850 0.00000 0.00000 0.04706
|
||
|
18 10D 0 0.68032 0.00000 0.00000 -0.50082
|
||
|
19 10D+1 0.00000 0.58693 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.58693 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.27522 0.00000 0.00000 -0.31642
|
||
|
24 11D+1 0.00000 -0.39291 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.39291 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.08620 0.00000 0.00000 -0.15633
|
||
|
29 12D+1 0.00000 -0.03810 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.03810 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.44072 0.00000 0.00000 -0.01531
|
||
|
34 13F+1 0.00000 -0.46359 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -0.46359 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.08169 0.00000 0.00000 0.21054
|
||
|
41 14F+1 0.00000 0.30635 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.30635 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.42279 0.00000 0.00000 -0.22525
|
||
|
48 2S -1.80497 0.00000 0.00000 0.47661
|
||
|
49 3S 2.54927 0.00000 0.00000 2.85459
|
||
|
50 4S 0.09969 0.00000 0.00000 0.09501
|
||
|
51 5PX 0.00000 -1.41794 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 -1.41794 0.00000
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53 5PZ -0.13604 0.00000 0.00000 -1.39262
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54 6PX 0.00000 1.50254 0.00000 0.00000
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||
|
55 6PY 0.00000 0.00000 1.50254 0.00000
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56 6PZ -0.23881 0.00000 0.00000 1.62842
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57 7PX 0.00000 -0.66020 0.00000 0.00000
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58 7PY 0.00000 0.00000 -0.66020 0.00000
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59 7PZ 1.32309 0.00000 0.00000 0.31443
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60 8D 0 -1.14978 0.00000 0.00000 0.14328
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61 8D+1 0.00000 0.03791 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.03791 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.90291 0.00000 0.00000 0.31570
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66 9D+1 0.00000 0.33445 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.33445 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000
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||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Li 1S 0.58330
|
||
|
2 2S -0.22337 0.09077
|
||
|
3 3S -0.05875 0.04275 0.08433
|
||
|
4 4S 0.00183 0.00332 0.01538 0.00310
|
||
|
5 5S 0.00019 -0.00049 -0.00163 -0.00032 0.00003
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||
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
8 6PZ 0.03352 -0.02321 -0.04353 -0.00787 0.00084
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||
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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11 7PZ 0.02304 -0.01706 -0.03419 -0.00625 0.00066
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ -0.00635 0.00288 0.00238 0.00033 -0.00004
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00172 -0.00073 -0.00043 -0.00005 0.00001
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18 10D 0 -0.00940 0.00564 0.00883 0.00154 -0.00017
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 -0.00680 0.00423 0.00698 0.00123 -0.00013
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00067 0.00019 0.00166 0.00035 -0.00004
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00006 -0.00038 -0.00139 -0.00027 0.00003
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 2 H 1S -0.01365 0.01731 0.04814 0.00924 -0.00097
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||
|
48 2S -0.01588 0.02684 0.08195 0.01590 -0.00166
|
||
|
49 3S 0.01457 0.01383 0.07367 0.01496 -0.00154
|
||
|
50 4S -0.00688 0.00611 0.01414 0.00265 -0.00028
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||
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
53 5PZ -0.00068 0.00047 0.00087 0.00016 -0.00002
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||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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56 6PZ 0.00534 -0.00127 0.00247 0.00061 -0.00006
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||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.01246 -0.00441 0.00016 0.00032 -0.00003
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60 8D 0 0.00019 0.00003 0.00037 0.00008 -0.00001
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00097 0.00015 0.00191 0.00040 -0.00004
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
6 7 8 9 10
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||
|
6 6PX 0.00000
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||
|
7 6PY 0.00000 0.00000
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||
|
8 6PZ 0.00000 0.00000 0.02249
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||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
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||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
11 7PZ 0.00000 0.00000 0.01765 0.00000 0.00000
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|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
14 8PZ 0.00000 0.00000 -0.00126 0.00000 0.00000
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||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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17 9PZ 0.00000 0.00000 0.00023 0.00000 0.00000
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||
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18 10D 0 0.00000 0.00000 -0.00458 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 -0.00362 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 -0.00085 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00163 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00071 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 -0.02473 0.00000 0.00000
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48 2S 0.00000 0.00000 -0.04206 0.00000 0.00000
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49 3S 0.00000 0.00000 -0.03764 0.00000 0.00000
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||
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50 4S 0.00000 0.00000 -0.00728 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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53 5PZ 0.00000 0.00000 -0.00045 0.00000 0.00000
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54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6PZ 0.00000 0.00000 -0.00123 0.00000 0.00000
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||
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
59 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
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||
|
60 8D 0 0.00000 0.00000 -0.00019 0.00000 0.00000
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||
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 0.00000 -0.00097 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
11 12 13 14 15
|
||
|
11 7PZ 0.01386
|
||
|
12 8PX 0.00000 0.00000
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||
|
13 8PY 0.00000 0.00000 0.00000
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||
|
14 8PZ -0.00096 0.00000 0.00000 0.00011
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||
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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17 9PZ 0.00017 0.00000 0.00000 -0.00002 0.00000
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18 10D 0 -0.00358 0.00000 0.00000 0.00028 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 -0.00283 0.00000 0.00000 0.00021 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 -0.00068 0.00000 0.00000 0.00003 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00127 0.00000 0.00000 -0.00011 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00057 0.00000 0.00000 -0.00003 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S -0.01954 0.00000 0.00000 0.00119 0.00000
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48 2S -0.03328 0.00000 0.00000 0.00196 0.00000
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49 3S -0.02996 0.00000 0.00000 0.00151 0.00000
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50 4S -0.00574 0.00000 0.00000 0.00037 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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53 5PZ -0.00035 0.00000 0.00000 0.00003 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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16 17 18 19 20
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16 9PY 0.00000
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17 9PZ 0.00000 0.00001
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18 10D 0 0.00000 -0.00005 0.00094
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 -0.00031 0.00833 0.00000 0.00000
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49 3S 0.00000 -0.00020 0.00732 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
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|
22 10D-2 0.00000 0.00000
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|
23 11D 0 0.00000 0.00000 0.00059
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24 11D+1 0.00000 0.00000 0.00000 0.00000
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|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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28 12D 0 0.00000 0.00000 0.00013 0.00000 0.00000
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|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 -0.00027 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 -0.00011 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00664 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00587 0.00000 0.00000
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|
50 4S 0.00000 0.00000 0.00116 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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53 5PZ 0.00000 0.00000 0.00007 0.00000 0.00000
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54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6PZ 0.00000 0.00000 0.00018 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
|
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60 8D 0 0.00000 0.00000 0.00003 0.00000 0.00000
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|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 9D 0 0.00000 0.00000 0.00015 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
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|
27 11D-2 0.00000 0.00000
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|
28 12D 0 0.00000 0.00000 0.00004
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29 12D+1 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 -0.00006 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
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|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00102 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00176 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00168 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00029 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00005 0.00000 0.00000
|
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|
60 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
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|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
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|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00000
|
||
|
32 12D-2 0.00000 0.00000
|
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|
33 13F 0 0.00000 0.00000 0.00012
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
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|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 14F 0 0.00000 0.00000 0.00005 0.00000 0.00000
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|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.00172 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 -0.00290 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -0.00250 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 -0.00052 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
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||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00083
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.00142
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.00133
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.00024
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00000
|
||
|
47 2 H 1S 0.00000 0.02821
|
||
|
48 2S 0.00000 0.04829 0.08277
|
||
|
49 3S 0.00000 0.04447 0.07659 0.07236
|
||
|
50 4S 0.00000 0.00818 0.01397 0.01271 0.00239
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00050 0.00084 0.00075 0.00015
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00167 0.00293 0.00301 0.00045
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00055 0.00111 0.00166 0.00010
|
||
|
60 8D 0 0.00000 0.00023 0.00039 0.00038 0.00006
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00117 0.00203 0.00195 0.00033
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00000
|
||
|
52 5PY 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00001
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 6PZ 0.00016
|
||
|
57 7PX 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00017 0.00000 0.00000 0.00029
|
||
|
60 8D 0 0.00002 0.00000 0.00000 0.00001 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00009 0.00000 0.00000 0.00006 0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 8D+1 0.00000
|
||
|
62 8D-1 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69
|
||
|
66 9D+1 0.00000
|
||
|
67 9D-1 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Li 1S 0.58330
|
||
|
2 2S -0.22337 0.09077
|
||
|
3 3S -0.05875 0.04275 0.08433
|
||
|
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00392 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00664 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00587 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00116 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00018 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00004
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00102 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00176 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00168 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00029 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00000
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00012
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.00172 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 -0.00290 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -0.00250 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 -0.00052 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00083
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.00142
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.00133
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.00024
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00000
|
||
|
47 2 H 1S 0.00000 0.02821
|
||
|
48 2S 0.00000 0.04829 0.08277
|
||
|
49 3S 0.00000 0.04447 0.07659 0.07236
|
||
|
50 4S 0.00000 0.00818 0.01397 0.01271 0.00239
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00050 0.00084 0.00075 0.00015
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00167 0.00293 0.00301 0.00045
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00055 0.00111 0.00166 0.00010
|
||
|
60 8D 0 0.00000 0.00023 0.00039 0.00038 0.00006
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00117 0.00203 0.00195 0.00033
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00000
|
||
|
52 5PY 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00001
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 6PZ 0.00016
|
||
|
57 7PX 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00017 0.00000 0.00000 0.00029
|
||
|
60 8D 0 0.00002 0.00000 0.00000 0.00001 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00009 0.00000 0.00000 0.00006 0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 8D+1 0.00000
|
||
|
62 8D-1 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69
|
||
|
66 9D+1 0.00000
|
||
|
67 9D-1 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Li 1S 1.16661
|
||
|
2 2S 0.35404 0.18154
|
||
|
3 3S -0.02622 -0.04222 0.16865
|
||
|
4 4S 0.00041 -0.00177 0.02591 0.00619
|
||
|
5 5S 0.00002 0.00010 -0.00143 -0.00047 0.00007
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
|
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|
26 11D+2 0.00000
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|
27 11D-2 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00008
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29 12D+1 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 0.00020 0.00000 0.00000
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|
48 2S 0.00000 0.00000 0.00077 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00092 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00006 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
56 6PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
|
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|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 7PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
|
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|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 32 33 34 35
|
||
|
31 12D+2 0.00000
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|
32 12D-2 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00025
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34 13F+1 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00007 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 2 H 1S 0.00000 0.00000 0.00125 0.00000 0.00000
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|
48 2S 0.00000 0.00000 0.00221 0.00000 0.00000
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||
|
49 3S 0.00000 0.00000 0.00054 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00029
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00077
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00041
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00000
|
||
|
47 2 H 1S 0.00000 0.05641
|
||
|
48 2S 0.00000 0.06821 0.16553
|
||
|
49 3S 0.00000 0.03322 0.12085 0.14472
|
||
|
50 4S 0.00000 0.00233 0.01038 0.01806 0.00477
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00000
|
||
|
52 5PY 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00002
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 6PZ 0.00033
|
||
|
57 7PX 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00020 0.00000 0.00000 0.00058
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 8D+1 0.00000
|
||
|
62 8D-1 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69
|
||
|
66 9D+1 0.00000
|
||
|
67 9D-1 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Li 1S 1.50225 0.75112 0.75112 0.00000
|
||
|
2 2S 0.47847 0.23923 0.23923 0.00000
|
||
|
3 3S 0.32151 0.16076 0.16076 0.00000
|
||
|
4 4S 0.06556 0.03278 0.03278 0.00000
|
||
|
5 5S -0.00378 -0.00189 -0.00189 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.16005 0.08002 0.08002 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.12941 0.06471 0.06471 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00460 -0.00230 -0.00230 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00037 0.00019 0.00019 0.00000
|
||
|
18 10D 0 0.01890 0.00945 0.00945 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.01435 0.00717 0.00717 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00230 0.00115 0.00115 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00433 0.00217 0.00217 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00156 0.00078 0.00078 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.20417 0.10208 0.10208 0.00000
|
||
|
48 2S 0.52108 0.26054 0.26054 0.00000
|
||
|
49 3S 0.50754 0.25377 0.25377 0.00000
|
||
|
50 4S 0.06132 0.03066 0.03066 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00024 0.00012 0.00012 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00410 0.00205 0.00205 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00998 0.00499 0.00499 0.00000
|
||
|
60 8D 0 0.00005 0.00002 0.00002 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00083 0.00041 0.00041 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Li 2.260433 0.430255
|
||
|
2 H 0.430255 0.879057
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Li 0.000000 0.000000
|
||
|
2 H 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Li 0.309312 0.000000
|
||
|
2 H -0.309312 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
|
||
|
Electronic spatial extent (au): <R**2>= 20.3762
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 6.0503 Tot= 6.0503
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -5.2835 YY= -5.2835 ZZ= -7.4492
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.7219 YY= 0.7219 ZZ= -1.4438
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 15.5572 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 4.3384 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 4.3384 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -11.7409 YYYY= -11.7409 ZZZZ= -38.1875 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -3.9136 XXZZ= -8.0292 YYZZ= -8.0292
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 9.832780444388D-01 E-N=-2.042408252974D+01 KE= 7.980470346271D+00
|
||
|
Symmetry A1 KE= 7.980470346271D+00
|
||
|
Symmetry A2 KE=-9.203432476627D-53
|
||
|
Symmetry B1 KE= 0.000000000000D+00
|
||
|
Symmetry B2 KE= 0.000000000000D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -2.447821 3.605017
|
||
|
2 O -0.300475 0.385218
|
||
|
3 V -0.007565 0.052463
|
||
|
4 V 0.016112 0.022250
|
||
|
5 V 0.016112 0.022250
|
||
|
6 V 0.023603 0.072458
|
||
|
7 V 0.026110 0.023175
|
||
|
8 V 0.051850 0.080783
|
||
|
9 V 0.051850 0.080783
|
||
|
10 V 0.076777 0.126772
|
||
|
11 V 0.099726 0.122006
|
||
|
12 V 0.103890 0.113564
|
||
|
13 V 0.103890 0.113564
|
||
|
14 V 0.111809 0.112850
|
||
|
15 V 0.111809 0.112850
|
||
|
16 V 0.117336 0.134580
|
||
|
17 V 0.151066 0.220265
|
||
|
18 V 0.151066 0.220265
|
||
|
19 V 0.212303 0.343162
|
||
|
20 V 0.268330 0.360980
|
||
|
21 V 0.302336 0.340383
|
||
|
22 V 0.302336 0.340383
|
||
|
23 V 0.304209 0.344454
|
||
|
24 V 0.304209 0.344454
|
||
|
25 V 0.319925 0.335577
|
||
|
26 V 0.319925 0.335577
|
||
|
27 V 0.320133 0.401036
|
||
|
28 V 0.332173 0.354078
|
||
|
29 V 0.336634 0.345371
|
||
|
30 V 0.336634 0.345371
|
||
|
31 V 0.340292 0.342475
|
||
|
32 V 0.340292 0.342475
|
||
|
33 V 0.423013 0.526615
|
||
|
34 V 0.423013 0.526615
|
||
|
35 V 0.465045 0.560489
|
||
|
36 V 0.544167 0.705959
|
||
|
37 V 0.544167 0.705959
|
||
|
38 V 0.646464 0.917601
|
||
|
39 V 0.811183 0.942319
|
||
|
40 V 0.811183 0.942319
|
||
|
41 V 0.812135 0.936565
|
||
|
42 V 0.812135 0.936565
|
||
|
43 V 0.819728 1.033477
|
||
|
44 V 0.848821 0.993516
|
||
|
45 V 0.884456 0.970892
|
||
|
46 V 0.884456 0.970892
|
||
|
47 V 0.938439 1.016188
|
||
|
48 V 0.938439 1.016188
|
||
|
49 V 0.949891 1.002292
|
||
|
50 V 0.949891 1.002292
|
||
|
51 V 1.067139 1.319667
|
||
|
52 V 1.094593 1.065535
|
||
|
53 V 1.094593 1.065535
|
||
|
54 V 1.292815 1.641679
|
||
|
55 V 1.298336 1.336144
|
||
|
56 V 1.298336 1.336144
|
||
|
57 V 1.548174 1.894056
|
||
|
58 V 1.583503 1.706682
|
||
|
59 V 1.583503 1.706682
|
||
|
60 V 3.260295 4.496281
|
||
|
61 V 3.481130 7.559070
|
||
|
62 V 4.098462 4.196219
|
||
|
63 V 4.098462 4.196219
|
||
|
64 V 4.168031 4.289166
|
||
|
65 V 4.168031 4.289166
|
||
|
66 V 4.254841 4.543839
|
||
|
67 V 4.530497 4.923316
|
||
|
68 V 4.530497 4.923316
|
||
|
69 V 4.675993 5.467277
|
||
|
Total kinetic energy from orbitals= 7.980470346271D+00
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Li(7) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 H(1) 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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 5.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H1Li1\LOOS\05-Apr-201
|
||
|
9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452
|
||
|
972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.9868247\MP2=-8.0150015\
|
||
|
MP3=-8.0207345\PUHF=-7.9868247\PMP2-0=-8.0150015\MP4SDQ=-8.0224236\CCS
|
||
|
D=-8.0231967\CCSD(T)=-8.0231967\RMSD=2.556e-09\PG=C*V [C*(H1Li1)]\\@
|
||
|
|
||
|
|
||
|
FOR THE NATURE OF THE CHEMICAL BOND
|
||
|
IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY.
|
||
|
|
||
|
-- BRYCE CRAWFORD, JR., 1953
|
||
|
Job cpu time: 0 days 0 hours 2 minutes 23.4 seconds.
|
||
|
File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 07:50:57 2019.
|