4282 lines
280 KiB
Plaintext
4282 lines
280 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=Be.inp
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Output=Be.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-34044.inp" -scrdir="/mnt/beegfs/tmpdir/43351/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34045.
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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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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ 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=2,7=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=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 14:11:54 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Be
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NAtoms= 1 NQM= 1 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
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IAtWgt= 9
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AtmWgt= 9.0121825
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 5.2880000
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NMagM= -1.1779000
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AtZNuc= 4.0000000
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Leave Link 101 at Fri Apr 5 14:11:54 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Be
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Framework group OH[O(Be)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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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 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Fri Apr 5 14:11:54 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 38 were deleted.
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AO basis set (Overlap normalization):
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Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1463000000D+05 0.1327516170D-03
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0.2191000000D+04 0.1035835056D-02
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0.4982000000D+03 0.5434143175D-02
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0.1409000000D+03 0.2232446363D-01
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0.4586000000D+02 0.7612320048D-01
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0.1647000000D+02 0.2034707062D+00
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0.6319000000D+01 0.4053901546D+00
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0.2535000000D+01 0.4144369862D+00
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Atom Be1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1409000000D+03 -0.3522177829D-03
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0.4586000000D+02 -0.1571478792D-02
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0.1647000000D+02 -0.1660997957D-01
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0.6319000000D+01 -0.6834562510D-01
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0.2535000000D+01 -0.3412886698D+00
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0.1035000000D+01 -0.6320379960D+00
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2528000000D+00 0.1000000000D+01
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Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1052000000D+00 0.1000000000D+01
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Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.4261000000D-01 0.1000000000D+01
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Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.1551147000D-01 0.1000000000D+01
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Atom Be1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.1403000000D+02 0.3343303856D-01
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0.3168000000D+01 0.2090156248D+00
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0.9024000000D+00 0.8463721749D+00
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Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.3036000000D+00 0.1000000000D+01
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Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.1130000000D+00 0.1000000000D+01
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Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.4286000000D-01 0.1000000000D+01
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Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.1062631000D-01 0.1000000000D+01
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Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.1072000000D+01 0.1000000000D+01
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Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.4410000000D+00 0.1000000000D+01
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Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.1811000000D+00 0.1000000000D+01
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Atom Be1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
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0.3118689000D-01 0.1000000000D+01
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Atom Be1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
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0.4810000000D+00 0.1000000000D+01
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Atom Be1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
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0.2550000000D+00 0.1000000000D+01
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Atom Be1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
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0.6928315000D-01 0.1000000000D+01
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Atom Be1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
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0.4150000000D+00 0.1000000000D+01
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Atom Be1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
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0.1667140700D+00 0.1000000000D+01
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There are 30 symmetry adapted cartesian basis functions of AG symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 3 symmetry adapted cartesian basis functions of AU symmetry.
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There are 14 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 14 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 14 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 20 symmetry adapted basis functions of AG symmetry.
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There are 8 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 8 symmetry adapted basis functions of B3G symmetry.
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There are 3 symmetry adapted basis functions of AU symmetry.
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There are 11 symmetry adapted basis functions of B1U symmetry.
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There are 11 symmetry adapted basis functions of B2U symmetry.
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There are 11 symmetry adapted basis functions of B3U symmetry.
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80 basis functions, 123 primitive gaussians, 105 cartesian basis functions
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2 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 14:11:54 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 80 RedAO= T EigKep= 3.50D-02 NBF= 20 8 8 8 3 11 11 11
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NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 3 11 11 11
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Leave Link 302 at Fri Apr 5 14:11:55 2019, MaxMem= 33554432 cpu: 0.2
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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 14:11:55 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.06D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -14.5153226234258
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G)
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Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
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(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
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(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
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(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
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(T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG)
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(A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U)
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(T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U)
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(T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG)
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(A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U)
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(T2G) (T2G) (T2G) (EG) (EG) (A1G)
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The electronic state of the initial guess is 1-A1G.
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Leave Link 401 at Fri Apr 5 14:11:56 2019, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9850447.
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IVT= 53955 IEndB= 53955 NGot= 33554432 MDV= 32147206
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LenX= 32147206 LenY= 32135740
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -14.5677031215493
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DIIS: error= 3.91D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -14.5677031215493 IErMin= 1 ErrMin= 3.91D-02
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ErrMax= 3.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 1.82D-02
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IDIUse=3 WtCom= 6.09D-01 WtEn= 3.91D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.357 Goal= None Shift= 0.000
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GapD= 0.357 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=9.28D-04 MaxDP=4.39D-02 OVMax= 1.64D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -14.5702221065367 Delta-E= -0.002518984987 Rises=F Damp=T
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DIIS: error= 2.03D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -14.5702221065367 IErMin= 2 ErrMin= 2.03D-02
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ErrMax= 2.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-03 BMatP= 1.82D-02
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||
|
IDIUse=3 WtCom= 7.97D-01 WtEn= 2.03D-01
|
||
|
Coeff-Com: -0.111D+01 0.211D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.887D+00 0.189D+01
|
||
|
Gap= 0.329 Goal= None Shift= 0.000
|
||
|
RMSDP=6.68D-04 MaxDP=3.73D-02 DE=-2.52D-03 OVMax= 4.42D-03
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -14.5729650462097 Delta-E= -0.002742939673 Rises=F Damp=F
|
||
|
DIIS: error= 4.32D-04 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -14.5729650462097 IErMin= 3 ErrMin= 4.32D-04
|
||
|
ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 5.06D-03
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03
|
||
|
Coeff-Com: 0.282D+00-0.551D+00 0.127D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.281D+00-0.549D+00 0.127D+01
|
||
|
Gap= 0.329 Goal= None Shift= 0.000
|
||
|
RMSDP=9.48D-05 MaxDP=6.41D-03 DE=-2.74D-03 OVMax= 2.01D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -14.5729689881112 Delta-E= -0.000003941902 Rises=F Damp=F
|
||
|
DIIS: error= 4.31D-05 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -14.5729689881112 IErMin= 4 ErrMin= 4.31D-05
|
||
|
ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.73D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.762D-01 0.150D+00-0.420D+00 0.135D+01
|
||
|
Coeff: -0.762D-01 0.150D+00-0.420D+00 0.135D+01
|
||
|
Gap= 0.329 Goal= None Shift= 0.000
|
||
|
RMSDP=1.51D-05 MaxDP=1.02D-03 DE=-3.94D-06 OVMax= 4.40D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -14.5729691027154 Delta-E= -0.000000114604 Rises=F Damp=F
|
||
|
DIIS: error= 2.24D-06 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -14.5729691027154 IErMin= 5 ErrMin= 2.24D-06
|
||
|
ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 1.73D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.954D-02-0.188D-01 0.533D-01-0.197D+00 0.115D+01
|
||
|
Coeff: 0.954D-02-0.188D-01 0.533D-01-0.197D+00 0.115D+01
|
||
|
Gap= 0.329 Goal= None Shift= 0.000
|
||
|
RMSDP=7.67D-07 MaxDP=2.61D-05 DE=-1.15D-07 OVMax= 2.47D-05
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -14.5729691030756 Delta-E= -0.000000000360 Rises=F Damp=F
|
||
|
DIIS: error= 2.53D-07 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -14.5729691030756 IErMin= 6 ErrMin= 2.53D-07
|
||
|
ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 4.49D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.947D-03 0.186D-02-0.519D-02 0.204D-01-0.224D+00 0.121D+01
|
||
|
Coeff: -0.947D-03 0.186D-02-0.519D-02 0.204D-01-0.224D+00 0.121D+01
|
||
|
Gap= 0.329 Goal= None Shift= 0.000
|
||
|
RMSDP=1.56D-07 MaxDP=5.15D-06 DE=-3.60D-10 OVMax= 3.19D-06
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -14.5729691030811 Delta-E= -0.000000000005 Rises=F Damp=F
|
||
|
DIIS: error= 2.11D-08 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -14.5729691030811 IErMin= 7 ErrMin= 2.11D-08
|
||
|
ErrMax= 2.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-15 BMatP= 7.59D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.153D-03-0.302D-03 0.830D-03-0.344D-02 0.490D-01-0.302D+00
|
||
|
Coeff-Com: 0.126D+01
|
||
|
Coeff: 0.153D-03-0.302D-03 0.830D-03-0.344D-02 0.490D-01-0.302D+00
|
||
|
Coeff: 0.126D+01
|
||
|
Gap= 0.329 Goal= None Shift= 0.000
|
||
|
RMSDP=6.64D-09 MaxDP=2.35D-07 DE=-5.50D-12 OVMax= 1.37D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -14.5729691031 A.U. after 7 cycles
|
||
|
NFock= 7 Conv=0.66D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.457289134036D+01 PE=-3.363492975419D+01 EE= 4.489069310747D+00
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 14:12:00 2019, MaxMem= 33554432 cpu: 2.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
Range of M.O.s used for correlation: 1 80
|
||
|
NBasis= 80 NAE= 2 NBE= 2 NFC= 0 NFV= 0
|
||
|
NROrb= 80 NOA= 2 NOB= 2 NVA= 78 NVB= 78
|
||
|
Singles contribution to E2= -0.3152112581D-17
|
||
|
Leave Link 801 at Fri Apr 5 14:12:02 2019, MaxMem= 33554432 cpu: 0.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 2 LenV= 33136914
|
||
|
LASXX= 64126 LTotXX= 64126 LenRXX= 64126
|
||
|
LTotAB= 68166 MaxLAS= 890400 LenRXY= 890400
|
||
|
NonZer= 957600 LenScr= 1966080 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2920606
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 2.
|
||
|
(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= 2 LenV= 33136914
|
||
|
LASXX= 64126 LTotXX= 64126 LenRXX= 64126
|
||
|
LTotAB= 64389 MaxLAS= 890400 LenRXY= 890400
|
||
|
NonZer= 957600 LenScr= 1966080 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2920606
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||
|
(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 = 0.6435102022D-04 E2= -0.4968226944D-03
|
||
|
alpha-beta T2 = 0.3007669549D-01 E2= -0.4804215936D-01
|
||
|
beta-beta T2 = 0.6435102022D-04 E2= -0.4968226944D-03
|
||
|
ANorm= 0.1014990344D+01
|
||
|
E2 = -0.4903580475D-01 EUMP2 = -0.14622004907827D+02
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.14572969103D+02 E(PMP2)= -0.14622004908D+02
|
||
|
Leave Link 804 at Fri Apr 5 14:12:08 2019, MaxMem= 33554432 cpu: 5.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9776265.
|
||
|
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= 3240 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= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
MP4(R+Q)= 0.10516803D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 6.7855541D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0480663177
|
||
|
E3= -0.95277616D-02 EROMP3= -0.14631532669D+02
|
||
|
E4(SDQ)= -0.41478496D-02 ROMP4(SDQ)= -0.14635680519D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.48046763E-01 E(Corr)= -14.621015866
|
||
|
NORM(A)= 0.10139715D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 7.7660574D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0489258120
|
||
|
DE(Corr)= -0.57286254E-01 E(CORR)= -14.630255357 Delta=-9.24D-03
|
||
|
NORM(A)= 0.10148875D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 7.4304083D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0520580492
|
||
|
DE(Corr)= -0.57697920E-01 E(CORR)= -14.630667023 Delta=-4.12D-04
|
||
|
NORM(A)= 0.10190179D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 6.1794300D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3028621941
|
||
|
DE(Corr)= -0.59282501E-01 E(CORR)= -14.632251604 Delta=-1.58D-03
|
||
|
NORM(A)= 0.26942333D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 1.6366445D+00 conv= 1.00D-05.
|
||
|
RLE energy= -0.5129052374
|
||
|
DE(Corr)= -0.12209724 E(CORR)= -14.695066340 Delta=-6.28D-02
|
||
|
NORM(A)= 0.44802652D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 3.9627671D+00 conv= 1.00D-05.
|
||
|
RLE energy= -0.1426440719
|
||
|
DE(Corr)= -0.73308462E-01 E(CORR)= -14.646277565 Delta= 4.88D-02
|
||
|
NORM(A)= 0.14576505D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 4.1669660D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.0531538110
|
||
|
DE(Corr)= -0.96719529E-01 E(CORR)= -14.669688632 Delta=-2.34D-02
|
||
|
NORM(A)= 0.10189917D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 5.9224915D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0651258329
|
||
|
DE(Corr)= -0.59742053E-01 E(CORR)= -14.632711156 Delta= 3.70D-02
|
||
|
NORM(A)= 0.10442495D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 7.7248766D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0689116768
|
||
|
DE(Corr)= -0.65875028E-01 E(CORR)= -14.638844131 Delta=-6.13D-03
|
||
|
NORM(A)= 0.10551413D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 1.0078369D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0670901482
|
||
|
DE(Corr)= -0.67760086E-01 E(CORR)= -14.640729189 Delta=-1.89D-03
|
||
|
NORM(A)= 0.10499907D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 1.9774119D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0665383732
|
||
|
DE(Corr)= -0.66887418E-01 E(CORR)= -14.639856521 Delta= 8.73D-04
|
||
|
NORM(A)= 0.10483670D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 6.7885852D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0666890338
|
||
|
DE(Corr)= -0.66609225E-01 E(CORR)= -14.639578328 Delta= 2.78D-04
|
||
|
NORM(A)= 0.10488066D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 3.7562027D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0666822111
|
||
|
DE(Corr)= -0.66685675E-01 E(CORR)= -14.639654779 Delta=-7.65D-05
|
||
|
NORM(A)= 0.10487862D+01
|
||
|
Iteration Nr. 14
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 3.6340542D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0666821592
|
||
|
DE(Corr)= -0.66682193E-01 E(CORR)= -14.639651297 Delta= 3.48D-06
|
||
|
NORM(A)= 0.10487860D+01
|
||
|
Iteration Nr. 15
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 4 NAA= 1 NBB= 1.
|
||
|
Norm of the A-vectors is 9.9411776D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.0666821524
|
||
|
DE(Corr)= -0.66682161E-01 E(CORR)= -14.639651264 Delta= 3.25D-08
|
||
|
NORM(A)= 0.10487859D+01
|
||
|
CI/CC converged in 15 iterations to DelEn= 3.25D-08 Conv= 1.00D-07 ErrA1= 9.94D-07 Conv= 1.00D-05
|
||
|
Largest amplitude= 9.95D-02
|
||
|
Time for triples= 10.51 seconds.
|
||
|
T4(CCSD)= -0.50372696D-03
|
||
|
T5(CCSD)= 0.83223443D-05
|
||
|
CCSD(T)= -0.14640146669D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 14:14:43 2019, MaxMem= 33554432 cpu: 16.6
|
||
|
(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 (A1G) (A1G)
|
||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||
|
(T2G) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U)
|
||
|
(?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (T2G)
|
||
|
(T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G) (?B)
|
||
|
(T2G) (?B) (T2G) (?B) (T2G) (?B) (?B) (?B) (A2U)
|
||
|
(?A) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G)
|
||
|
(EG) (T2G) (?B) (T2G) (?B) (T2G) (T2G) (?B) (?B)
|
||
|
(?B) (?B) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A)
|
||
|
(?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G)
|
||
|
The electronic state is 1-A1G.
|
||
|
Alpha occ. eigenvalues -- -4.73268 -0.30927
|
||
|
Alpha virt. eigenvalues -- 0.01955 0.01955 0.01955 0.03387 0.06304
|
||
|
Alpha virt. eigenvalues -- 0.06304 0.06304 0.10387 0.10387 0.10387
|
||
|
Alpha virt. eigenvalues -- 0.10387 0.10387 0.20098 0.22690 0.22690
|
||
|
Alpha virt. eigenvalues -- 0.22690 0.29552 0.29552 0.29552 0.29552
|
||
|
Alpha virt. eigenvalues -- 0.29552 0.29552 0.29552 0.51832 0.51832
|
||
|
Alpha virt. eigenvalues -- 0.51832 0.51832 0.51832 0.71645 0.71645
|
||
|
Alpha virt. eigenvalues -- 0.71645 0.79858 0.85190 0.85190 0.85190
|
||
|
Alpha virt. eigenvalues -- 0.85190 0.85190 0.85190 0.85190 0.85190
|
||
|
Alpha virt. eigenvalues -- 0.85190 1.05568 1.05568 1.05568 1.05568
|
||
|
Alpha virt. eigenvalues -- 1.05568 1.05568 1.05568 1.57641 1.57641
|
||
|
Alpha virt. eigenvalues -- 1.57641 1.57641 1.57641 2.45105 2.45105
|
||
|
Alpha virt. eigenvalues -- 2.45105 2.45105 2.45105 2.45105 2.45105
|
||
|
Alpha virt. eigenvalues -- 2.45105 2.45105 2.45685 2.45685 2.45685
|
||
|
Alpha virt. eigenvalues -- 2.62280 2.62280 2.62280 2.62280 2.62280
|
||
|
Alpha virt. eigenvalues -- 2.62280 2.62280 4.27172 4.27172 4.27172
|
||
|
Alpha virt. eigenvalues -- 4.27172 4.27172 7.20494
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
||
|
Eigenvalues -- -4.73268 -0.30927 0.01955 0.01955 0.01955
|
||
|
1 1 Be 1S 0.68734 -0.12497 0.00000 0.00000 0.00000
|
||
|
2 2S -0.35179 0.19168 0.00000 0.00000 0.00000
|
||
|
3 3S 0.01324 0.25254 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00542 0.58397 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00217 0.28857 0.00000 0.00000 0.00000
|
||
|
6 6S -0.00055 0.00241 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.02745
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.02745 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.02745 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.04604
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.04604 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.04604 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.15036
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.15036 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.15036 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00259
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00259 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00259 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.93942
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.93942 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.93942 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
||
|
Eigenvalues -- 0.03387 0.06304 0.06304 0.06304 0.10387
|
||
|
1 1 Be 1S 0.02552 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.05583 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.18709 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.35068 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -1.50260 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 1.84887 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.05652 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.05652 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.05652 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.19950 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.19950 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.19950 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.03735 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.03735 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.03735 0.00000 0.00000
|
||
|
16 10PX 0.00000 1.03013 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 1.03013 0.00000
|
||
|
18 10PZ 0.00000 0.00000 1.03013 0.00000 0.00000
|
||
|
19 11PX 0.00000 -0.77681 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 -0.77681 0.00000
|
||
|
21 11PZ 0.00000 0.00000 -0.77681 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00054
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00567
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00283
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.02964
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00414
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.04337
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.09602
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 1.00561
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V
|
||
|
Eigenvalues -- 0.10387 0.10387 0.10387 0.10387 0.20098
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.08369
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.07286
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.42543
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -3.05063
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.95553
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 -1.50685
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 -0.00567 0.00000
|
||
|
23 12D+1 0.00000 0.00000 -0.00570 0.00000 0.00000
|
||
|
24 12D-1 0.00000 -0.00570 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00054 0.00000
|
||
|
26 12D-2 -0.00570 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.02964 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.02977 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.02977 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 -0.00283 0.00000
|
||
|
31 13D-2 0.02977 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 -0.04337 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -0.04357 0.00000 0.00000
|
||
|
34 14D-1 0.00000 -0.04357 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00414 0.00000
|
||
|
36 14D-2 -0.04357 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 1.00561 0.00000
|
||
|
38 15D+1 0.00000 0.00000 1.01018 0.00000 0.00000
|
||
|
39 15D-1 0.00000 1.01018 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 -0.09602 0.00000
|
||
|
41 15D-2 1.01018 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(T1U)--V (T1U)--V (T1U)--V V V
|
||
|
Eigenvalues -- 0.22690 0.22690 0.22690 0.29552 0.29552
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX -0.13390 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 -0.13390 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 -0.13390 0.00000 0.00000
|
||
|
10 8PX -0.02529 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 -0.02529 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 -0.02529 0.00000 0.00000
|
||
|
13 9PX -1.46248 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 -1.46248 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 -1.46248 0.00000 0.00000
|
||
|
16 10PX 1.64224 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 1.64224 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 1.64224 0.00000 0.00000
|
||
|
19 11PX -0.47876 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 -0.47876 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 -0.47876 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.03239
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.05292 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.05715
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.03892 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.07544
|
||
|
51 17F-1 0.00000 0.00000 0.00000 -0.12326 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.13312
|
||
|
55 17F-3 0.00000 0.00000 0.00000 -0.09065 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.51658
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.84404 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.91152
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.62075 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V (A2U)--V V V
|
||
|
Eigenvalues -- 0.29552 0.29552 0.29552 0.29552 0.29552
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.04713 -0.04575
|
||
|
43 16F+1 0.05715 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 -0.03892 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.04575 0.04713
|
||
|
46 16F-2 0.00000 0.00000 0.06569 0.00000 0.00000
|
||
|
47 16F+3 0.03239 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.05292 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 -0.10979 0.10657
|
||
|
50 17F+1 -0.13312 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.09065 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 -0.10657 -0.10979
|
||
|
53 17F-2 0.00000 0.00000 -0.15301 0.00000 0.00000
|
||
|
54 17F+3 -0.07544 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 -0.12326 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.75181 -0.72973
|
||
|
57 18F+1 0.91152 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 -0.62075 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.72973 0.75181
|
||
|
60 18F-2 0.00000 0.00000 1.04773 0.00000 0.00000
|
||
|
61 18F+3 0.51658 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.84404 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(EG)--V (T2G)--V (T2G)--V (EG)--V (T2G)--V
|
||
|
Eigenvalues -- 0.51832 0.51832 0.51832 0.51832 0.51832
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.08235 0.00000 0.00000 0.02529 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.08615
|
||
|
24 12D-1 0.00000 0.00000 0.08615 0.00000 0.00000
|
||
|
25 12D+2 -0.02529 0.00000 0.00000 0.08235 0.00000
|
||
|
26 12D-2 0.00000 0.08615 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.26935 0.00000 0.00000 -0.08270 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.28176
|
||
|
29 13D-1 0.00000 0.00000 -0.28176 0.00000 0.00000
|
||
|
30 13D+2 0.08270 0.00000 0.00000 -0.26935 0.00000
|
||
|
31 13D-2 0.00000 -0.28176 0.00000 0.00000 0.00000
|
||
|
32 14D 0 1.16929 0.00000 0.00000 0.35901 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 1.22317
|
||
|
34 14D-1 0.00000 0.00000 1.22317 0.00000 0.00000
|
||
|
35 14D+2 -0.35901 0.00000 0.00000 1.16929 0.00000
|
||
|
36 14D-2 0.00000 1.22317 0.00000 0.00000 0.00000
|
||
|
37 15D 0 -0.30485 0.00000 0.00000 -0.09360 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.31889
|
||
|
39 15D-1 0.00000 0.00000 -0.31889 0.00000 0.00000
|
||
|
40 15D+2 0.09360 0.00000 0.00000 -0.30485 0.00000
|
||
|
41 15D-2 0.00000 -0.31889 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V V
|
||
|
Eigenvalues -- 0.71645 0.71645 0.71645 0.79858 0.85190
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.13534 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.53385 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -3.52349 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 4.93540 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -2.86670 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.78104 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.13825 0.00000 0.00000
|
||
|
8 7PY -0.13825 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 -0.13825 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -1.54998 0.00000 0.00000
|
||
|
11 8PY -1.54998 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 -1.54998 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 2.13979 0.00000 0.00000
|
||
|
14 9PY 2.13979 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 2.13979 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 -1.07901 0.00000 0.00000
|
||
|
17 10PY -1.07901 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 -1.07901 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.24263 0.00000 0.00000
|
||
|
20 11PY 0.24263 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.24263 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.17946
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.02958
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 1.07893
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.17783
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
(T2G)--V V (T2G)--V V (T2G)--V
|
||
|
Eigenvalues -- 0.85190 0.85190 0.85190 0.85190 0.85190
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 -0.15689 0.00000 0.08096 0.00000 -0.04374
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 -0.02958 0.00000
|
||
|
66 19G+2 0.08830 0.00000 0.10812 0.00000 -0.11659
|
||
|
67 19G-2 0.00000 -0.13818 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 -0.17946 0.00000
|
||
|
70 19G+4 -0.02589 0.00000 -0.12181 0.00000 -0.13256
|
||
|
71 19G-4 0.00000 0.11827 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.94322 0.00000 -0.48672 0.00000 0.26299
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.17783 0.00000
|
||
|
75 20G+2 -0.53087 0.00000 -0.65002 0.00000 0.70098
|
||
|
76 20G-2 0.00000 0.83075 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 1.07893 0.00000
|
||
|
79 20G+4 0.15568 0.00000 0.73233 0.00000 0.79698
|
||
|
80 20G-4 0.00000 -0.71104 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V (A2U)--V V
|
||
|
Eigenvalues -- 0.85190 0.85190 0.85190 1.05568 1.05568
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.38332
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 -0.39026 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.07325
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 1.38318
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 1.40821 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.26431
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.41384
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 -0.42132 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.07908
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 -0.16622 0.07384 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 -0.11827 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 -0.07384 -0.16622 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 -0.13818 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.99931 -0.44396 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.71104 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.44396 0.99931 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.83075 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.05568 1.05568 1.05568 1.05568 1.05568
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 -0.01172 0.00000 -0.39008 0.00000 0.00000
|
||
|
43 16F+1 0.00000 -0.38513 0.00000 0.06306 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.07325
|
||
|
45 16F+2 -0.39008 0.00000 0.01172 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 -0.06306 0.00000 -0.38513 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.38332
|
||
|
49 17F 0 0.04228 0.00000 1.40757 0.00000 0.00000
|
||
|
50 17F+1 0.00000 1.38970 0.00000 -0.22754 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.26431
|
||
|
52 17F+2 1.40757 0.00000 -0.04228 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.22754 0.00000 1.38970 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 1.38318
|
||
|
56 18F 0 -0.01265 0.00000 -0.42113 0.00000 0.00000
|
||
|
57 18F+1 0.00000 -0.41579 0.00000 0.06808 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.07908
|
||
|
59 18F+2 -0.42113 0.00000 0.01265 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 -0.06808 0.00000 -0.41579 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.41384
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
(EG)--V (T2G)--V (T2G)--V (EG)--V (T2G)--V
|
||
|
Eigenvalues -- 1.57641 1.57641 1.57641 1.57641 1.57641
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.19184 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 -0.19184 0.00000 0.00000
|
||
|
24 12D-1 0.00000 -0.19184 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -0.19184 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.19184
|
||
|
27 13D 0 1.63524 0.00000 0.00000 0.00002 0.00000
|
||
|
28 13D+1 0.00000 0.00000 1.63524 0.00000 0.00000
|
||
|
29 13D-1 0.00000 1.63524 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -0.00002 0.00000 0.00000 1.63524 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 1.63524
|
||
|
32 14D 0 -1.03366 0.00000 0.00000 -0.00001 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -1.03366 0.00000 0.00000
|
||
|
34 14D-1 0.00000 -1.03366 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00001 0.00000 0.00000 -1.03366 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -1.03366
|
||
|
37 15D 0 0.15801 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.15801 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.15801 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.15801 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.15801
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V (T2G)--V V (T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 2.45105 2.45105 2.45105 2.45105 2.45105
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.61269 0.00000 -0.57644 0.86815
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 1.20878 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.86190 0.00000 0.84637 -0.04630
|
||
|
67 19G-2 0.00000 0.00000 1.20754 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 -0.01461 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 -0.58574 0.00000 0.64244 0.83996
|
||
|
71 19G-4 0.00000 0.00000 -0.05656 0.00000 0.00000
|
||
|
72 20G 0 0.00000 -0.27701 0.00000 0.26062 -0.39251
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 -0.54652 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 -0.38969 0.00000 -0.38267 0.02093
|
||
|
76 20G-2 0.00000 0.00000 -0.54596 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00660 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.26483 0.00000 -0.29046 -0.37977
|
||
|
80 20G-4 0.00000 0.00000 0.02557 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V (T1U)--V
|
||
|
Eigenvalues -- 2.45105 2.45105 2.45105 2.45105 2.45685
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -1.45387
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 1.83983
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -1.27989
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.53678
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.11964
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 1.13013 0.00000 0.00000 0.42916 0.00000
|
||
|
65 19G-1 0.00000 0.01461 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.05656 0.00000 0.00000
|
||
|
68 19G+3 -0.42916 0.00000 0.00000 1.13013 0.00000
|
||
|
69 19G-3 0.00000 1.20878 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 1.20754 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 -0.51096 0.00000 0.00000 -0.19403 0.00000
|
||
|
74 20G-1 0.00000 -0.00660 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 -0.02557 0.00000 0.00000
|
||
|
77 20G+3 0.19403 0.00000 0.00000 -0.51096 0.00000
|
||
|
78 20G-3 0.00000 -0.54652 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 -0.54596 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
(T1U)--V (T1U)--V V V (A2U)--V
|
||
|
Eigenvalues -- 2.45685 2.45685 2.62280 2.62280 2.62280
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX -1.45387 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 -1.45387 0.00000 0.00000 0.00000
|
||
|
10 8PX 1.83983 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 1.83983 0.00000 0.00000 0.00000
|
||
|
13 9PX -1.27989 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 -1.27989 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.53678 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.53678 0.00000 0.00000 0.00000
|
||
|
19 11PX -0.11964 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 -0.11964 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 -0.00774 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 -0.74794 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 1.70845 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 1.70846
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 1.53605 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00572 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.55279 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 -1.26268 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -1.26269
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 -1.13526 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 -0.00104 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 -0.10050 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.22956 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.22956
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.20640 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
V V V V (EG)--V
|
||
|
Eigenvalues -- 2.62280 2.62280 2.62280 2.62280 4.27172
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 1.59898
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.07085
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -1.50813
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.06683
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.60128
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.02664
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.08218
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00364
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 1.70845 0.00000
|
||
|
43 16F+1 0.00000 0.90372 1.44987 0.00000 0.00000
|
||
|
44 16F-1 1.53605 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00774 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 1.44987 -0.90372 0.00000 0.00000
|
||
|
48 16F-3 0.74794 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 -1.26268 0.00000
|
||
|
50 17F+1 0.00000 -0.66792 -1.07158 0.00000 0.00000
|
||
|
51 17F-1 -1.13526 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 -0.00572 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 -1.07158 0.66792 0.00000 0.00000
|
||
|
55 17F-3 -0.55279 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.22956 0.00000
|
||
|
57 18F+1 0.00000 0.12143 0.19482 0.00000 0.00000
|
||
|
58 18F-1 0.20640 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00104 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.19482 -0.12143 0.00000 0.00000
|
||
|
62 18F-3 0.10050 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
(EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V
|
||
|
Eigenvalues -- 4.27172 4.27172 4.27172 4.27172 7.20494
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 1.90733
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.66476
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 2.27463
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -2.11322
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.08855
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.29868
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.07085 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 1.60055 0.00000 0.00000
|
||
|
24 12D-1 0.00000 1.60055 0.00000 0.00000 0.00000
|
||
|
25 12D+2 1.59898 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 1.60055 0.00000
|
||
|
27 13D 0 0.06683 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 -1.50961 0.00000 0.00000
|
||
|
29 13D-1 0.00000 -1.50961 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -1.50813 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 -1.50961 0.00000
|
||
|
32 14D 0 -0.02664 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.60187 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.60187 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.60128 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.60187 0.00000
|
||
|
37 15D 0 0.00364 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 -0.08226 0.00000 0.00000
|
||
|
39 15D-1 0.00000 -0.08226 0.00000 0.00000 0.00000
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40 15D+2 -0.08218 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 -0.08226 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 0.48805
|
||
|
2 2S -0.26576 0.16050
|
||
|
3 3S -0.02246 0.04375 0.06395
|
||
|
4 4S -0.07670 0.11385 0.14741 0.34105
|
||
|
5 5S -0.03457 0.05455 0.07291 0.16851 0.08328
|
||
|
6 6S -0.00068 0.00065 0.00060 0.00141 0.00069
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
6 7 8 9 10
|
||
|
6 6S 0.00001
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||
|
7 7PX 0.00000 0.00000
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||
|
8 7PY 0.00000 0.00000 0.00000
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||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000
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||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
11 12 13 14 15
|
||
|
11 8PY 0.00000
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||
|
12 8PZ 0.00000 0.00000
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||
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13 9PX 0.00000 0.00000 0.00000
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||
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14 9PY 0.00000 0.00000 0.00000 0.00000
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||
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15D-2 0.00000
|
||
|
42 16F 0 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-2 0.00000
|
||
|
47 16F+3 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 17F-1 0.00000
|
||
|
52 17F+2 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 18F 0 0.00000
|
||
|
57 18F+1 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 18F+3 0.00000
|
||
|
62 18F-3 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 19G+2 0.00000
|
||
|
67 19G-2 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 19G-4 0.00000
|
||
|
72 20G 0 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 20G-2 0.00000
|
||
|
77 20G+3 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 0.48805
|
||
|
2 2S -0.26576 0.16050
|
||
|
3 3S -0.02246 0.04375 0.06395
|
||
|
4 4S -0.07670 0.11385 0.14741 0.34105
|
||
|
5 5S -0.03457 0.05455 0.07291 0.16851 0.08328
|
||
|
6 6S -0.00068 0.00065 0.00060 0.00141 0.00069
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 18F+3 0.00000
|
||
|
62 18F-3 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 19G+2 0.00000
|
||
|
67 19G-2 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 19G-4 0.00000
|
||
|
72 20G 0 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 20G-2 0.00000
|
||
|
77 20G+3 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 0.97611
|
||
|
2 2S 0.43367 0.32100
|
||
|
3 3S -0.01377 -0.05377 0.12791
|
||
|
4 4S -0.02588 -0.08462 0.25637 0.68210
|
||
|
5 5S -0.00608 -0.02213 0.08589 0.29059 0.16656
|
||
|
6 6S -0.00006 -0.00013 0.00038 0.00154 0.00115
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00001
|
||
|
7 7PX 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.00000
|
||
|
12 8PZ 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15D-2 0.00000
|
||
|
42 16F 0 0.00000 0.00000
|
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|
43 16F+1 0.00000 0.00000 0.00000
|
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|
44 16F-1 0.00000 0.00000 0.00000 0.00000
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|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-2 0.00000
|
||
|
47 16F+3 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 17F-1 0.00000
|
||
|
52 17F+2 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 18F 0 0.00000
|
||
|
57 18F+1 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 18F+3 0.00000
|
||
|
62 18F-3 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 19G+2 0.00000
|
||
|
67 19G-2 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 19G-4 0.00000
|
||
|
72 20G 0 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 20G-2 0.00000
|
||
|
77 20G+3 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Be 1S 1.36399 0.68200 0.68200 0.00000
|
||
|
2 2S 0.59402 0.29701 0.29701 0.00000
|
||
|
3 3S 0.40301 0.20150 0.20150 0.00000
|
||
|
4 4S 1.12009 0.56005 0.56005 0.00000
|
||
|
5 5S 0.51598 0.25799 0.25799 0.00000
|
||
|
6 6S 0.00291 0.00145 0.00145 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1
|
||
|
1 Be 4.000000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1
|
||
|
1 Be 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Be 0.000000 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Be 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 17.3229
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -7.7666 YY= -7.7666 ZZ= -7.7666
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -20.4015 YYYY= -20.4015 ZZZZ= -20.4015 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -6.8005 XXZZ= -6.8005 YYZZ= -6.8005
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-3.363492959796D+01 KE= 1.457289134036D+01
|
||
|
Symmetry AG KE= 1.457289134036D+01
|
||
|
Symmetry B1G KE= 2.452860577398D-61
|
||
|
Symmetry B2G KE= 2.344187960726D-61
|
||
|
Symmetry B3G KE= 2.413046703852D-61
|
||
|
Symmetry AU KE= 0.000000000000D+00
|
||
|
Symmetry B1U KE= 0.000000000000D+00
|
||
|
Symmetry B2U KE= 0.000000000000D+00
|
||
|
Symmetry B3U KE= 0.000000000000D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -4.732679 6.785364
|
||
|
2 (A1G)--O -0.309271 0.501082
|
||
|
3 (T1U)--V 0.019546 0.044810
|
||
|
4 (T1U)--V 0.019546 0.044810
|
||
|
5 (T1U)--V 0.019546 0.044810
|
||
|
6 (A1G)--V 0.033866 0.060920
|
||
|
7 (T1U)--V 0.063044 0.189456
|
||
|
8 (T1U)--V 0.063044 0.189456
|
||
|
9 (T1U)--V 0.063044 0.189456
|
||
|
10 (EG)--V 0.103865 0.108153
|
||
|
11 (T2G)--V 0.103865 0.108153
|
||
|
12 (T2G)--V 0.103865 0.108153
|
||
|
13 (T2G)--V 0.103865 0.108153
|
||
|
14 (EG)--V 0.103865 0.108153
|
||
|
15 (A1G)--V 0.200981 0.369889
|
||
|
16 (T1U)--V 0.226897 0.436945
|
||
|
17 (T1U)--V 0.226897 0.436945
|
||
|
18 (T1U)--V 0.226897 0.436945
|
||
|
19 V 0.295524 0.301882
|
||
|
20 V 0.295524 0.301882
|
||
|
21 V 0.295524 0.301882
|
||
|
22 V 0.295524 0.301882
|
||
|
23 (A2U)--V 0.295524 0.301882
|
||
|
24 V 0.295524 0.301882
|
||
|
25 V 0.295524 0.301882
|
||
|
26 (EG)--V 0.518323 0.617193
|
||
|
27 (T2G)--V 0.518323 0.617193
|
||
|
28 (T2G)--V 0.518323 0.617193
|
||
|
29 (EG)--V 0.518323 0.617193
|
||
|
30 (T2G)--V 0.518323 0.617193
|
||
|
31 (T1U)--V 0.716450 1.180611
|
||
|
32 (T1U)--V 0.716450 1.180611
|
||
|
33 (T1U)--V 0.716450 1.180611
|
||
|
34 (A1G)--V 0.798577 1.649804
|
||
|
35 V 0.851904 0.872559
|
||
|
36 (T2G)--V 0.851904 0.872559
|
||
|
37 V 0.851904 0.872559
|
||
|
38 (T2G)--V 0.851904 0.872559
|
||
|
39 V 0.851904 0.872559
|
||
|
40 (T2G)--V 0.851904 0.872559
|
||
|
41 V 0.851904 0.872559
|
||
|
42 V 0.851904 0.872559
|
||
|
43 V 0.851904 0.872559
|
||
|
44 (A2U)--V 1.055680 1.131695
|
||
|
45 V 1.055680 1.131695
|
||
|
46 V 1.055680 1.131695
|
||
|
47 V 1.055680 1.131695
|
||
|
48 V 1.055680 1.131695
|
||
|
49 V 1.055680 1.131695
|
||
|
50 V 1.055680 1.131695
|
||
|
51 (EG)--V 1.576414 1.907516
|
||
|
52 (T2G)--V 1.576414 1.907516
|
||
|
53 (T2G)--V 1.576414 1.907516
|
||
|
54 (EG)--V 1.576414 1.907516
|
||
|
55 (T2G)--V 1.576414 1.907516
|
||
|
56 V 2.451046 2.615054
|
||
|
57 (T2G)--V 2.451046 2.615054
|
||
|
58 V 2.451046 2.615054
|
||
|
59 (T2G)--V 2.451046 2.615054
|
||
|
60 (T2G)--V 2.451046 2.615054
|
||
|
61 V 2.451046 2.615054
|
||
|
62 V 2.451046 2.615054
|
||
|
63 V 2.451046 2.615054
|
||
|
64 V 2.451046 2.615054
|
||
|
65 (T1U)--V 2.456848 4.255349
|
||
|
66 (T1U)--V 2.456848 4.255349
|
||
|
67 (T1U)--V 2.456848 4.255349
|
||
|
68 V 2.622801 2.936526
|
||
|
69 V 2.622801 2.936526
|
||
|
70 (A2U)--V 2.622801 2.936526
|
||
|
71 V 2.622801 2.936526
|
||
|
72 V 2.622801 2.936526
|
||
|
73 V 2.622801 2.936526
|
||
|
74 V 2.622801 2.936526
|
||
|
75 (EG)--V 4.271722 5.233831
|
||
|
76 (EG)--V 4.271722 5.233831
|
||
|
77 (T2G)--V 4.271722 5.233831
|
||
|
78 (T2G)--V 4.271722 5.233831
|
||
|
79 (T2G)--V 4.271722 5.233831
|
||
|
80 (A1G)--V 7.204944 17.960992
|
||
|
Total kinetic energy from orbitals= 1.457289134036D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Be(9) 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
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 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 Be(9) 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 14:14:43 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\Be1\LOOS\05-Apr-201
|
||
|
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint
|
||
|
\\G2\\0,1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5729691\MP2=
|
||
|
-14.6220049\MP3=-14.6315327\PUHF=-14.5729691\PMP2-0=-14.6220049\MP4SDQ
|
||
|
=-14.6356805\CCSD=-14.6396513\CCSD(T)=-14.6401467\RMSD=6.645e-09\PG=OH
|
||
|
[O(Be1)]\\@
|
||
|
|
||
|
|
||
|
ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES.
|
||
|
|
||
|
-- BRET HARTE
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 26.6 seconds.
|
||
|
File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 14:14:43 2019.
|