4780 lines
315 KiB
Plaintext
4780 lines
315 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=BeH.inp
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Output=BeH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-41101.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41102.
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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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29-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Mar 29 11:44:14 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 = 2
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Be
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H 1 RBEH
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Variables:
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RBEH 1.34381
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 9 1
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AtmWgt= 9.0121825 1.0078250
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 5.2880000 0.0000000
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NMagM= -1.1779000 2.7928460
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AtZNuc= 4.0000000 1.0000000
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Leave Link 101 at Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.0
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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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2 1 0 0.000000 0.000000 1.343807
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---------------------------------------------------------------------
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Stoichiometry BeH(2)
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Framework group C*V[C*(HBe)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 4 0 0.000000 0.000000 0.268761
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2 1 0 0.000000 0.000000 -1.075046
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
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Leave Link 202 at Fri Mar 29 11:44:14 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: 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 45 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 0.507885565813
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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 0.507885565813
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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 0.507885565813
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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 0.507885565813
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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 0.507885565813
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0.4261000000D-01 0.1000000000D+01
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Atom Be1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.507885565813
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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 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.507885565813
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0.3036000000D+00 0.1000000000D+01
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Atom Be1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.507885565813
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0.1130000000D+00 0.1000000000D+01
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Atom Be1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.507885565813
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0.4286000000D-01 0.1000000000D+01
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Atom Be1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.507885565813
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0.1072000000D+01 0.1000000000D+01
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Atom Be1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.507885565813
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0.4410000000D+00 0.1000000000D+01
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Atom Be1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.507885565813
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0.1811000000D+00 0.1000000000D+01
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Atom Be1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.507885565813
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0.4810000000D+00 0.1000000000D+01
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Atom Be1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.507885565813
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0.2550000000D+00 0.1000000000D+01
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Atom Be1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.507885565813
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0.4150000000D+00 0.1000000000D+01
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Atom H2 Shell 16 S 3 bf 56 - 56 0.000000000000 0.000000000000 -2.031542263251
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 17 S 1 bf 57 - 57 0.000000000000 0.000000000000 -2.031542263251
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 58 - 58 0.000000000000 0.000000000000 -2.031542263251
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 -2.031542263251
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 60 - 62 0.000000000000 0.000000000000 -2.031542263251
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 63 - 65 0.000000000000 0.000000000000 -2.031542263251
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 66 - 68 0.000000000000 0.000000000000 -2.031542263251
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 69 - 73 0.000000000000 0.000000000000 -2.031542263251
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 24 D 1 bf 74 - 78 0.000000000000 0.000000000000 -2.031542263251
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 25 F 1 bf 79 - 85 0.000000000000 0.000000000000 -2.031542263251
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0.1397000000D+01 0.1000000000D+01
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There are 46 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 24 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 24 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 35 symmetry adapted basis functions of A1 symmetry.
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There are 10 symmetry adapted basis functions of A2 symmetry.
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There are 20 symmetry adapted basis functions of B1 symmetry.
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There are 20 symmetry adapted basis functions of B2 symmetry.
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85 basis functions, 125 primitive gaussians, 105 cartesian basis functions
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3 alpha electrons 2 beta electrons
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nuclear repulsion energy 1.5751579762 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 85 RedAO= T EigKep= 1.99D-03 NBF= 35 10 20 20
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NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 20 20
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Leave Link 302 at Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -15.1164898287369
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
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(DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
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(DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (SG)
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(PI) (PI) (SG) (DLTA) (DLTA) (SG) (DLTA) (DLTA)
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(PI) (PI) (PHI) (PHI) (?A) (?A) (PI) (PI) (SG)
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(DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
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(SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA)
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(PI) (PI) (SG) (SG)
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The electronic state of the initial guess is 2-SG.
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Leave Link 401 at Fri Mar 29 11:44:15 2019, MaxMem= 33554432 cpu: 0.1
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||
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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=11281243.
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IVT= 53086 IEndB= 53086 NGot= 33554432 MDV= 30083882
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LenX= 30083882 LenY= 30072416
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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= 3655 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= -15.1338376067556
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DIIS: error= 2.91D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -15.1338376067556 IErMin= 1 ErrMin= 2.91D-02
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ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-02 BMatP= 2.79D-02
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IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-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= 0.158 Goal= None Shift= 0.000
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||
|
GapD= 0.158 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=3.64D-03 MaxDP=1.29D-01 OVMax= 1.45D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -15.1419486905613 Delta-E= -0.008111083806 Rises=F Damp=T
|
||
|
DIIS: error= 1.31D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -15.1419486905613 IErMin= 2 ErrMin= 1.31D-02
|
||
|
ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-03 BMatP= 2.79D-02
|
||
|
IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
|
||
|
Coeff-Com: -0.896D+00 0.190D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.779D+00 0.178D+01
|
||
|
Gap= 0.114 Goal= None Shift= 0.000
|
||
|
RMSDP=2.72D-03 MaxDP=1.34D-01 DE=-8.11D-03 OVMax= 1.18D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -15.1493630989152 Delta-E= -0.007414408354 Rises=F Damp=F
|
||
|
DIIS: error= 8.11D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -15.1493630989152 IErMin= 3 ErrMin= 8.11D-03
|
||
|
ErrMax= 8.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 7.12D-03
|
||
|
IDIUse=3 WtCom= 9.19D-01 WtEn= 8.11D-02
|
||
|
Coeff-Com: -0.511D+00 0.955D+00 0.556D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.470D+00 0.878D+00 0.592D+00
|
||
|
Gap= 0.120 Goal= None Shift= 0.000
|
||
|
RMSDP=2.56D-03 MaxDP=1.43D-01 DE=-7.41D-03 OVMax= 7.30D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -15.1524638170277 Delta-E= -0.003100718113 Rises=F Damp=F
|
||
|
DIIS: error= 3.79D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -15.1524638170277 IErMin= 4 ErrMin= 3.79D-03
|
||
|
ErrMax= 3.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.06D-03
|
||
|
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02
|
||
|
Coeff-Com: -0.330D+00 0.616D+00 0.139D+00 0.574D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.317D+00 0.593D+00 0.134D+00 0.590D+00
|
||
|
Gap= 0.121 Goal= None Shift= 0.000
|
||
|
RMSDP=3.85D-04 MaxDP=1.31D-02 DE=-3.10D-03 OVMax= 1.34D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -15.1527633153465 Delta-E= -0.000299498319 Rises=F Damp=F
|
||
|
DIIS: error= 2.62D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -15.1527633153465 IErMin= 5 ErrMin= 2.62D-03
|
||
|
ErrMax= 2.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-05 BMatP= 1.82D-04
|
||
|
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.62D-02
|
||
|
Coeff-Com: 0.411D-01-0.723D-01-0.194D+00-0.162D+01 0.284D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.400D-01-0.704D-01-0.189D+00-0.157D+01 0.279D+01
|
||
|
Gap= 0.121 Goal= None Shift= 0.000
|
||
|
RMSDP=9.69D-04 MaxDP=3.64D-02 DE=-2.99D-04 OVMax= 3.76D-02
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -15.1530497053042 Delta-E= -0.000286389958 Rises=F Damp=F
|
||
|
DIIS: error= 3.49D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -15.1530497053042 IErMin= 6 ErrMin= 3.49D-04
|
||
|
ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 8.85D-05
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03
|
||
|
Coeff-Com: 0.473D-02-0.993D-02 0.382D-01-0.227D+00 0.314D+00 0.879D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.471D-02-0.989D-02 0.381D-01-0.226D+00 0.313D+00 0.880D+00
|
||
|
Gap= 0.121 Goal= None Shift= 0.000
|
||
|
RMSDP=1.61D-04 MaxDP=5.60D-03 DE=-2.86D-04 OVMax= 5.65D-03
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -15.1530586177207 Delta-E= -0.000008912417 Rises=F Damp=F
|
||
|
DIIS: error= 2.67D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -15.1530586177207 IErMin= 7 ErrMin= 2.67D-05
|
||
|
ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 2.52D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.950D-03-0.172D-02 0.970D-03 0.586D-01-0.792D-01 0.181D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff: 0.950D-03-0.172D-02 0.970D-03 0.586D-01-0.792D-01 0.181D-01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.121 Goal= None Shift= 0.000
|
||
|
RMSDP=1.17D-05 MaxDP=7.53D-04 DE=-8.91D-06 OVMax= 2.71D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -15.1530586546034 Delta-E= -0.000000036883 Rises=F Damp=F
|
||
|
DIIS: error= 5.37D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -15.1530586546034 IErMin= 8 ErrMin= 5.37D-06
|
||
|
ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 1.39D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.808D-04-0.138D-03-0.337D-03 0.112D-03 0.610D-03-0.880D-02
|
||
|
Coeff-Com: -0.588D-01 0.107D+01
|
||
|
Coeff: 0.808D-04-0.138D-03-0.337D-03 0.112D-03 0.610D-03-0.880D-02
|
||
|
Coeff: -0.588D-01 0.107D+01
|
||
|
Gap= 0.121 Goal= None Shift= 0.000
|
||
|
RMSDP=8.34D-07 MaxDP=4.34D-05 DE=-3.69D-08 OVMax= 4.22D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -15.1530586559955 Delta-E= -0.000000001392 Rises=F Damp=F
|
||
|
DIIS: error= 6.85D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -15.1530586559955 IErMin= 9 ErrMin= 6.85D-07
|
||
|
ErrMax= 6.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 4.26D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.937D-04 0.159D-03 0.343D-03-0.281D-02 0.310D-02 0.217D-02
|
||
|
Coeff-Com: -0.479D-01-0.193D+00 0.124D+01
|
||
|
Coeff: -0.937D-04 0.159D-03 0.343D-03-0.281D-02 0.310D-02 0.217D-02
|
||
|
Coeff: -0.479D-01-0.193D+00 0.124D+01
|
||
|
Gap= 0.121 Goal= None Shift= 0.000
|
||
|
RMSDP=6.09D-07 MaxDP=2.37D-05 DE=-1.39D-09 OVMax= 1.71D-05
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -15.1530586560493 Delta-E= -0.000000000054 Rises=F Damp=F
|
||
|
DIIS: error= 6.48D-07 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -15.1530586560493 IErMin=10 ErrMin= 6.48D-07
|
||
|
ErrMax= 6.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-12 BMatP= 2.01D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.679D-05-0.103D-04-0.515D-04 0.213D-03-0.414D-03 0.188D-03
|
||
|
Coeff-Com: 0.458D-02-0.578D-02-0.752D-01 0.108D+01
|
||
|
Coeff: 0.679D-05-0.103D-04-0.515D-04 0.213D-03-0.414D-03 0.188D-03
|
||
|
Coeff: 0.458D-02-0.578D-02-0.752D-01 0.108D+01
|
||
|
Gap= 0.121 Goal= None Shift= 0.000
|
||
|
RMSDP=2.86D-07 MaxDP=1.08D-05 DE=-5.38D-11 OVMax= 1.02D-05
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -15.1530586560731 Delta-E= -0.000000000024 Rises=F Damp=F
|
||
|
DIIS: error= 6.60D-08 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -15.1530586560731 IErMin=11 ErrMin= 6.60D-08
|
||
|
ErrMax= 6.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-14 BMatP= 6.85D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.206D-06-0.765D-06 0.900D-05 0.172D-04 0.240D-04-0.102D-03
|
||
|
Coeff-Com: 0.363D-03 0.542D-02-0.807D-02-0.187D+00 0.119D+01
|
||
|
Coeff: 0.206D-06-0.765D-06 0.900D-05 0.172D-04 0.240D-04-0.102D-03
|
||
|
Coeff: 0.363D-03 0.542D-02-0.807D-02-0.187D+00 0.119D+01
|
||
|
Gap= 0.121 Goal= None Shift= 0.000
|
||
|
RMSDP=3.16D-08 MaxDP=1.14D-06 DE=-2.38D-11 OVMax= 1.09D-06
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -15.1530586560734 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 3.76D-09 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -15.1530586560734 IErMin=12 ErrMin= 3.76D-09
|
||
|
ErrMax= 3.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-16 BMatP= 7.72D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.217D-07-0.540D-07 0.186D-06-0.988D-05 0.203D-04-0.899D-05
|
||
|
Coeff-Com: -0.198D-03 0.344D-04 0.172D-02-0.342D-01 0.626D-01 0.970D+00
|
||
|
Coeff: 0.217D-07-0.540D-07 0.186D-06-0.988D-05 0.203D-04-0.899D-05
|
||
|
Coeff: -0.198D-03 0.344D-04 0.172D-02-0.342D-01 0.626D-01 0.970D+00
|
||
|
Gap= 0.121 Goal= None Shift= 0.000
|
||
|
RMSDP=2.91D-09 MaxDP=1.06D-07 DE=-2.77D-13 OVMax= 9.23D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -15.1530586561 A.U. after 12 cycles
|
||
|
NFock= 12 Conv=0.29D-08 -V/T= 2.0003
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.514824875785D+01 PE=-3.793381586314D+01 EE= 6.057350472991D+00
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Fri Mar 29 11:44:17 2019, MaxMem= 33554432 cpu: 1.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
ExpMin= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 4.51D-04
|
||
|
Largest core mixing into a valence orbital is 7.51D-05
|
||
|
Largest valence mixing into a core orbital is 4.77D-04
|
||
|
Largest core mixing into a valence orbital is 6.53D-05
|
||
|
Range of M.O.s used for correlation: 2 85
|
||
|
NBasis= 85 NAE= 3 NBE= 2 NFC= 1 NFV= 0
|
||
|
NROrb= 84 NOA= 2 NOB= 1 NVA= 82 NVB= 83
|
||
|
Singles contribution to E2= -0.1449771289D-03
|
||
|
Leave Link 801 at Fri Mar 29 11:44:18 2019, MaxMem= 33554432 cpu: 1.0
|
||
|
(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= 33119195
|
||
|
LASXX= 149226 LTotXX= 149226 LenRXX= 149226
|
||
|
LTotAB= 156890 MaxLAS= 934920 LenRXY= 934920
|
||
|
NonZer= 991368 LenScr= 2162688 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 3246834
|
||
|
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= 1 LenV= 33119195
|
||
|
LASXX= 75138 LTotXX= 75138 LenRXX= 467460
|
||
|
LTotAB= 74902 MaxLAS= 467460 LenRXY= 74902
|
||
|
NonZer= 495684 LenScr= 1441792 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 1984154
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.9270092877D-03 E2= -0.1600379917D-02
|
||
|
alpha-beta T2 = 0.1443890931D-01 E2= -0.3341011378D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1007737814D+01
|
||
|
E2 = -0.3515547082D-01 EUMP2 = -0.15188214126894D+02
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.15153058656D+02 E(PMP2)= -0.15188214127D+02
|
||
|
Leave Link 804 at Fri Mar 29 11:44:22 2019, MaxMem= 33554432 cpu: 3.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11201900.
|
||
|
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= 3655 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= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
MP4(R+Q)= 0.68639559D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 4.2947926D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0346245806
|
||
|
E3= -0.63224568D-02 EROMP3= -0.15194536584D+02
|
||
|
E4(SDQ)= -0.18578919D-02 ROMP4(SDQ)= -0.15196394476D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.34616265E-01 E(Corr)= -15.187674921
|
||
|
NORM(A)= 0.10074396D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 5.7205604D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0350072695
|
||
|
DE(Corr)= -0.40828656E-01 E(CORR)= -15.193887312 Delta=-6.21D-03
|
||
|
NORM(A)= 0.10076665D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 5.5124680D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0373513727
|
||
|
DE(Corr)= -0.40960682E-01 E(CORR)= -15.194019339 Delta=-1.32D-04
|
||
|
NORM(A)= 0.10092446D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 4.2102983D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0442574873
|
||
|
DE(Corr)= -0.41792032E-01 E(CORR)= -15.194850688 Delta=-8.31D-04
|
||
|
NORM(A)= 0.10161980D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 2.8345381D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0452151015
|
||
|
DE(Corr)= -0.44381988E-01 E(CORR)= -15.197440644 Delta=-2.59D-03
|
||
|
NORM(A)= 0.10177326D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 4.3015053D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0444954946
|
||
|
DE(Corr)= -0.44759183E-01 E(CORR)= -15.197817839 Delta=-3.77D-04
|
||
|
NORM(A)= 0.10168545D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 2.7188685D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0445094685
|
||
|
DE(Corr)= -0.44501145E-01 E(CORR)= -15.197559801 Delta= 2.58D-04
|
||
|
NORM(A)= 0.10168842D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 1.1345976D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0445066949
|
||
|
DE(Corr)= -0.44507049E-01 E(CORR)= -15.197565705 Delta=-5.90D-06
|
||
|
NORM(A)= 0.10168792D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 3.5813154D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0445062365
|
||
|
DE(Corr)= -0.44506240E-01 E(CORR)= -15.197564896 Delta= 8.10D-07
|
||
|
NORM(A)= 0.10168789D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 1.2327548D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0445060648
|
||
|
DE(Corr)= -0.44506099E-01 E(CORR)= -15.197564755 Delta= 1.41D-07
|
||
|
NORM(A)= 0.10168787D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 3.4979351D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0445061360
|
||
|
DE(Corr)= -0.44506067E-01 E(CORR)= -15.197564723 Delta= 3.14D-08
|
||
|
NORM(A)= 0.10168791D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 3.14D-08 Conv= 1.00D-07 ErrA1= 3.50D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.26D-02
|
||
|
Time for triples= 5.21 seconds.
|
||
|
T4(CCSD)= -0.57412290D-03
|
||
|
T5(CCSD)= -0.17865262D-05
|
||
|
CCSD(T)= -0.15198140633D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Mar 29 11:45:02 2019, MaxMem= 33554432 cpu: 8.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG)
|
||
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (SG)
|
||
|
(PI) (PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA)
|
||
|
(?A) (?A) (PHI) (PHI) (PI) (PI) (PI) (PI) (SG)
|
||
|
(DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
||
|
(SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
|
||
|
(PI) (PI) (SG) (SG)
|
||
|
The electronic state is 2-SG.
|
||
|
Alpha occ. eigenvalues -- -4.71533 -0.48351 -0.31031
|
||
|
Alpha virt. eigenvalues -- 0.03843 0.03843 0.10387 0.13186 0.19362
|
||
|
Alpha virt. eigenvalues -- 0.19362 0.22204 0.44772 0.44772 0.44999
|
||
|
Alpha virt. eigenvalues -- 0.46736 0.46736 0.56151 0.68342 0.68342
|
||
|
Alpha virt. eigenvalues -- 0.68404 0.71703 0.82720 0.82720 0.93181
|
||
|
Alpha virt. eigenvalues -- 0.93181 0.93847 0.93847 1.14979 1.18554
|
||
|
Alpha virt. eigenvalues -- 1.18554 1.28613 1.51415 1.51415 1.53289
|
||
|
Alpha virt. eigenvalues -- 1.53289 1.58436 1.81540 2.05659 2.05659
|
||
|
Alpha virt. eigenvalues -- 2.11146 2.11146 2.12448 2.12448 2.19645
|
||
|
Alpha virt. eigenvalues -- 2.19645 2.39278 2.39278 2.43372 2.51729
|
||
|
Alpha virt. eigenvalues -- 2.51729 2.52238 2.52238 2.59637 2.59637
|
||
|
Alpha virt. eigenvalues -- 2.63898 2.79671 2.79671 2.85593 2.92297
|
||
|
Alpha virt. eigenvalues -- 2.92297 3.51074 3.64273 3.68655 3.68655
|
||
|
Alpha virt. eigenvalues -- 4.25404 4.25404 4.43388 4.43388 4.58718
|
||
|
Alpha virt. eigenvalues -- 6.23124 6.23124 6.60128 6.60128 6.74725
|
||
|
Alpha virt. eigenvalues -- 6.78019 6.78019 7.90366 8.38494 8.38552
|
||
|
Alpha virt. eigenvalues -- 8.38552 8.51385 8.51385 9.15965 9.15965
|
||
|
Alpha virt. eigenvalues -- 9.43705 10.83260
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O V V
|
||
|
Eigenvalues -- -4.71533 -0.48351 -0.31031 0.03843 0.03843
|
||
|
1 1 Be 1S 0.68687 -0.08397 -0.08763 0.00000 0.00000
|
||
|
2 2S -0.35081 0.12186 0.13676 0.00000 0.00000
|
||
|
3 3S 0.01736 0.15683 0.16931 0.00000 0.00000
|
||
|
4 4S -0.00149 0.20694 0.47754 0.00000 0.00000
|
||
|
5 5S 0.00080 0.02674 0.21036 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.05044 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.05044
|
||
|
8 6PZ 0.00230 -0.05977 0.08288 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.17802 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.17802
|
||
|
11 7PZ -0.00440 -0.12142 0.22004 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00742 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00742
|
||
|
14 8PZ -0.00261 -0.08827 0.32656 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.89214 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.89214
|
||
|
17 9PZ 0.00026 -0.00867 0.11740 0.00000 0.00000
|
||
|
18 10D 0 -0.00107 0.00509 0.00134 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00037 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00037
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00227 0.01372 -0.00046 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00127 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00127
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00218 0.01769 0.01359 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.02658 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.02658
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00051 -0.00409 0.00112 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00119 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00119
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00096 0.00046 0.00184 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.01485 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.01485
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00043 0.00109 -0.00084 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00395 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00395
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00035 0.06782 -0.01954 0.00000 0.00000
|
||
|
57 2S 0.00016 0.17236 -0.05113 0.00000 0.00000
|
||
|
58 3S -0.00634 0.31364 -0.07964 0.00000 0.00000
|
||
|
59 4S -0.00053 0.18088 -0.04006 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00101 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00101
|
||
|
62 5PZ 0.00016 0.00241 -0.00059 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00611 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00611
|
||
|
65 6PZ -0.00031 0.00895 -0.00022 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.03320 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.03320
|
||
|
68 7PZ -0.00242 0.02582 0.00659 0.00000 0.00000
|
||
|
69 8D 0 0.00006 0.00058 -0.00041 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 -0.00049 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00049
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00006 0.00321 0.00058 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00573 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00573
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00012 0.00045 -0.00015 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 -0.00019 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00019
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.10387 0.13186 0.19362 0.19362 0.22204
|
||
|
1 1 Be 1S 0.02618 -0.05571 0.00000 0.00000 0.02274
|
||
|
2 2S -0.05356 0.06455 0.00000 0.00000 -0.08358
|
||
|
3 3S 0.10351 -0.19390 0.00000 0.00000 0.03676
|
||
|
4 4S -1.49886 1.94689 0.00000 0.00000 -3.55619
|
||
|
5 5S 2.20206 -1.31315 0.00000 0.00000 -1.03269
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.12872 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.12872 0.00000 0.00000
|
||
|
8 6PZ -0.00400 0.05950 0.00000 0.00000 0.03347
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.02776 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.02776 0.00000 0.00000
|
||
|
11 7PZ 0.23867 -0.13188 0.00000 0.00000 0.53996
|
||
|
12 8PX 0.00000 0.00000 0.00000 1.42569 0.00000
|
||
|
13 8PY 0.00000 0.00000 1.42569 0.00000 0.00000
|
||
|
14 8PZ 0.48711 0.53580 0.00000 0.00000 2.79002
|
||
|
15 9PX 0.00000 0.00000 0.00000 -1.26066 0.00000
|
||
|
16 9PY 0.00000 0.00000 -1.26066 0.00000 0.00000
|
||
|
17 9PZ -1.36180 -1.20364 0.00000 0.00000 0.37009
|
||
|
18 10D 0 0.01302 -0.00353 0.00000 0.00000 0.00801
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00204 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00204 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.11291 0.04026 0.00000 0.00000 -0.09310
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.00378 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.00378 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.21406 0.02103 0.00000 0.00000 -0.77246
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.03596 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.03596 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.01663 -0.02592 0.00000 0.00000 -0.01341
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.00182 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -0.00182 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.10636 0.01382 0.00000 0.00000 0.26257
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.03418 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.03418 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.02459 0.00261 0.00000 0.00000 -0.02532
|
||
|
48 15G+1 0.00000 0.00000 0.00000 -0.01576 0.00000
|
||
|
49 15G-1 0.00000 0.00000 -0.01576 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
56 2 H 1S -0.01399 -0.00522 0.00000 0.00000 0.00817
|
||
|
57 2S -0.09032 -0.03530 0.00000 0.00000 -0.02174
|
||
|
58 3S 0.85718 -0.12267 0.00000 0.00000 1.72793
|
||
|
59 4S -1.33552 -0.56016 0.00000 0.00000 4.17393
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00189 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00189 0.00000 0.00000
|
||
|
62 5PZ -0.00929 0.00349 0.00000 0.00000 0.00564
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00497 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00497 0.00000 0.00000
|
||
|
65 6PZ 0.04480 -0.01842 0.00000 0.00000 -0.05483
|
||
|
66 7PX 0.00000 0.00000 0.00000 -0.06134 0.00000
|
||
|
67 7PY 0.00000 0.00000 -0.06134 0.00000 0.00000
|
||
|
68 7PZ 0.19639 -0.11312 0.00000 0.00000 0.87045
|
||
|
69 8D 0 -0.00129 0.00222 0.00000 0.00000 -0.00762
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00288 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00288 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.03049 -0.02744 0.00000 0.00000 0.06798
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.01486 0.00000
|
||
|
76 9D-1 0.00000 0.00000 -0.01486 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00294 -0.00137 0.00000 0.00000 0.00618
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00104 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00104 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.44772 0.44772 0.44999 0.46736 0.46736
|
||
|
1 1 Be 1S 0.00838 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.01517 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.28540 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.94545 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -1.72556 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00133 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00133 0.00000 0.00000
|
||
|
8 6PZ 0.02943 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.00933 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.00933 0.00000 0.00000
|
||
|
11 7PZ -0.15074 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.03739 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.03739 0.00000 0.00000
|
||
|
14 8PZ -1.01879 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.01209 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.01209 0.00000 0.00000
|
||
|
17 9PZ 1.33741 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.06349 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.08123 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.08123 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.08666
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.08666 0.00000
|
||
|
23 11D 0 0.25272 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.26415 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.26415 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.29205
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.29205 0.00000
|
||
|
28 12D 0 -0.20545 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 1.12357 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 1.12357 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 1.17358
|
||
|
32 12D-2 0.00000 0.00000 0.00000 1.17358 0.00000
|
||
|
33 13F 0 -0.02845 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00104 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00104 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00226
|
||
|
37 13F-2 0.00000 0.00000 0.00000 -0.00226 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.19549 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 -0.02550 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.02550 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00888
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00888 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.06092 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.01025 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.01025 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.00109
|
||
|
51 15G-2 0.00000 0.00000 0.00000 -0.00109 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.06236 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S -0.00959 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S -2.41990 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 3.17855 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 -0.01571 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 -0.01571 0.00000 0.00000
|
||
|
62 5PZ 0.02340 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.03333 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.03333 0.00000 0.00000
|
||
|
65 6PZ -0.15427 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 -0.06808 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 -0.06808 0.00000 0.00000
|
||
|
68 7PZ -0.11981 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 -0.00284 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 -0.00525 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 -0.00525 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00254
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00254 0.00000
|
||
|
74 9D 0 -0.04614 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.01416 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.01416 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00928
|
||
|
78 9D-2 0.00000 0.00000 0.00000 -0.00928 0.00000
|
||
|
79 10F 0 -0.00535 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 -0.00920 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 -0.00920 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00068
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00068 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.56151 0.68342 0.68342 0.68404 0.71703
|
||
|
1 1 Be 1S 0.07878 0.00000 0.00000 0.12628 -0.02166
|
||
|
2 2S -0.00983 0.00000 0.00000 -0.32383 0.05534
|
||
|
3 3S -0.51092 0.00000 0.00000 -1.75895 0.94495
|
||
|
4 4S 6.45305 0.00000 0.00000 3.35214 -2.44445
|
||
|
5 5S -0.02987 0.00000 0.00000 -1.09146 0.68610
|
||
|
6 6PX 0.00000 -0.13674 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.13674 0.00000 0.00000
|
||
|
8 6PZ 0.20235 0.00000 0.00000 0.00799 0.06330
|
||
|
9 7PX 0.00000 -1.43069 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -1.43069 0.00000 0.00000
|
||
|
11 7PZ -0.84760 0.00000 0.00000 -1.42302 0.94956
|
||
|
12 8PX 0.00000 2.14696 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 2.14696 0.00000 0.00000
|
||
|
14 8PZ -4.86549 0.00000 0.00000 0.96357 0.60515
|
||
|
15 9PX 0.00000 -0.82576 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.82576 0.00000 0.00000
|
||
|
17 9PZ 0.20709 0.00000 0.00000 -0.46818 0.03104
|
||
|
18 10D 0 -0.00041 0.00000 0.00000 -0.05812 -0.04088
|
||
|
19 10D+1 0.00000 0.00437 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00437 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.27155 0.00000 0.00000 0.42708 0.11075
|
||
|
24 11D+1 0.00000 -0.03121 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.03121 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 2.74387 0.00000 0.00000 -0.32866 -1.50471
|
||
|
29 12D+1 0.00000 -0.31780 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.31780 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.02455 0.00000 0.00000 -0.07917 0.14784
|
||
|
34 13F+1 0.00000 0.03002 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.03002 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.72147 0.00000 0.00000 -0.09705 -0.11362
|
||
|
41 14F+1 0.00000 0.12943 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.12943 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.10071 0.00000 0.00000 0.01048 -0.07426
|
||
|
48 15G+1 0.00000 -0.07323 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 -0.07323 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00314 0.00000 0.00000 0.02467 0.03745
|
||
|
57 2S 0.23072 0.00000 0.00000 0.01024 -0.02624
|
||
|
58 3S -5.55666 0.00000 0.00000 -0.45781 2.67936
|
||
|
59 4S -3.19268 0.00000 0.00000 -0.54010 -0.51992
|
||
|
60 5PX 0.00000 -0.00771 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 -0.00771 0.00000 0.00000
|
||
|
62 5PZ -0.00345 0.00000 0.00000 0.00497 -0.04676
|
||
|
63 6PX 0.00000 0.02880 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.02880 0.00000 0.00000
|
||
|
65 6PZ -0.02716 0.00000 0.00000 -0.05988 0.20366
|
||
|
66 7PX 0.00000 -0.53159 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 -0.53159 0.00000 0.00000
|
||
|
68 7PZ -2.17098 0.00000 0.00000 -0.95002 -0.18306
|
||
|
69 8D 0 0.01309 0.00000 0.00000 0.01318 0.00107
|
||
|
70 8D+1 0.00000 0.01005 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.01005 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.16884 0.00000 0.00000 -0.16158 0.04131
|
||
|
75 9D+1 0.00000 -0.08791 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 -0.08791 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.01772 0.00000 0.00000 -0.00859 0.00597
|
||
|
80 10F+1 0.00000 -0.00261 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 -0.00261 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.82720 0.82720 0.93181 0.93181 0.93847
|
||
|
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 6PX -0.01632 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.01632 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX -0.40961 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.40961 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.37659 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.37659 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX -0.01478 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.01478 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00572 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00572 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00107
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 -0.01478 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.01478 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00537
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 1.00458 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 1.00458 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.01911
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.22159 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.22159 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.38953
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 -0.39158 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 -0.39158 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.27538 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.27538 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 1.29483
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 1.28550 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 1.28550 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.12673 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.12673 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.01038
|
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|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00392 0.00000 0.00000
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||
|
53 15G-3 0.00000 0.00000 0.00000 0.00392 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.05645 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.05645 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX -0.22463 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 -0.22463 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 1.63568 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 1.63568 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 -0.01554 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 -0.01554 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00495
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.14929 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.14929 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.03002
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.02727 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.02727 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00273
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 -0.00188 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 -0.00188 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.93847 1.14979 1.18554 1.18554 1.28613
|
||
|
1 1 Be 1S 0.00000 0.00520 0.00000 0.00000 0.06176
|
||
|
2 2S 0.00000 0.16249 0.00000 0.00000 -0.34976
|
||
|
3 3S 0.00000 2.01361 0.00000 0.00000 -1.91005
|
||
|
4 4S 0.00000 -1.37294 0.00000 0.00000 -5.25478
|
||
|
5 5S 0.00000 0.69437 0.00000 0.00000 -0.37805
|
||
|
6 6PX 0.00000 0.00000 -0.02199 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.02199 0.00000
|
||
|
8 6PZ 0.00000 0.02936 0.00000 0.00000 0.16370
|
||
|
9 7PX 0.00000 0.00000 -0.33019 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.33019 0.00000
|
||
|
11 7PZ 0.00000 -1.17181 0.00000 0.00000 2.58213
|
||
|
12 8PX 0.00000 0.00000 -1.08263 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -1.08263 0.00000
|
||
|
14 8PZ 0.00000 1.49653 0.00000 0.00000 4.02621
|
||
|
15 9PX 0.00000 0.00000 0.16210 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.16210 0.00000
|
||
|
17 9PZ 0.00000 -0.54397 0.00000 0.00000 0.07689
|
||
|
18 10D 0 0.00000 0.00254 0.00000 0.00000 -0.03863
|
||
|
19 10D+1 0.00000 0.00000 -0.00412 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.00412 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 -0.00107 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.31735 0.00000 0.00000 0.18525
|
||
|
24 11D+1 0.00000 0.00000 -0.00909 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.00909 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00537 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -1.18069 0.00000 0.00000 -3.24780
|
||
|
29 12D+1 0.00000 0.00000 1.63343 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 1.63343 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 -0.01911 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.50326 0.00000 0.00000 -0.26365
|
||
|
34 13F+1 0.00000 0.00000 0.35071 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.35071 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 -0.38953 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 1.80107 0.00000 0.00000 1.46183
|
||
|
41 14F+1 0.00000 0.00000 -2.06771 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -2.06771 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 1.29483 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 -0.09500 0.00000 0.00000 0.00101
|
||
|
48 15G+1 0.00000 0.00000 0.17926 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.17926 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 -0.01038 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.02631 0.00000 0.00000 0.05692
|
||
|
57 2S 0.00000 0.06139 0.00000 0.00000 0.01534
|
||
|
58 3S 0.00000 1.82566 0.00000 0.00000 6.94832
|
||
|
59 4S 0.00000 -1.62512 0.00000 0.00000 3.00913
|
||
|
60 5PX 0.00000 0.00000 0.03615 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.03615 0.00000
|
||
|
62 5PZ 0.00000 -0.03302 0.00000 0.00000 0.05252
|
||
|
63 6PX 0.00000 0.00000 -0.18200 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 -0.18200 0.00000
|
||
|
65 6PZ 0.00000 0.16438 0.00000 0.00000 -0.33398
|
||
|
66 7PX 0.00000 0.00000 2.72236 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 2.72236 0.00000
|
||
|
68 7PZ 0.00000 -1.90868 0.00000 0.00000 3.28667
|
||
|
69 8D 0 0.00000 0.02735 0.00000 0.00000 -0.02067
|
||
|
70 8D+1 0.00000 0.00000 -0.03106 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 -0.03106 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 -0.00495 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 -0.29546 0.00000 0.00000 0.09287
|
||
|
75 9D+1 0.00000 0.00000 0.23986 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.23986 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.03002 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 -0.03245 0.00000 0.00000 0.01472
|
||
|
80 10F+1 0.00000 0.00000 -0.00201 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 -0.00201 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00273 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.51415 1.51415 1.53289 1.53289 1.58436
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.01522
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.43606
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -3.10215
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -2.86978
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.68546
|
||
|
6 6PX 0.00380 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00380 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.02236
|
||
|
9 7PX 0.03734 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.03734 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 3.34694
|
||
|
12 8PX 0.02519 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.02519 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 2.07872
|
||
|
15 9PX -0.01012 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.01012 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.53693
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.20033
|
||
|
19 10D+1 -0.17783 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.17783 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.19563 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.19563 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -2.17162
|
||
|
24 11D+1 1.51001 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 1.51001 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 1.60230 0.00000
|
||
|
27 11D-2 0.00000 0.00000 1.60230 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.72107
|
||
|
29 12D+1 -0.97217 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.97217 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 -0.95159 0.00000
|
||
|
32 12D-2 0.00000 0.00000 -0.95159 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.47657
|
||
|
34 13F+1 0.01447 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.01447 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.01239 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.01239 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.11414
|
||
|
41 14F+1 0.06666 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.06666 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00819 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00819 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.18482
|
||
|
48 15G+1 -0.07888 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 -0.07888 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 -0.01974 0.00000
|
||
|
51 15G-2 0.00000 0.00000 -0.01974 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00765
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 -1.11841
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 7.70830
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 -0.36550
|
||
|
60 5PX 0.03215 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.03215 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 -0.05314
|
||
|
63 6PX -0.21304 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 -0.21304 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.26209
|
||
|
66 7PX 0.00210 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00210 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 3.41592
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02592
|
||
|
70 8D+1 0.01426 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.01426 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 -0.00721 0.00000
|
||
|
73 8D-2 0.00000 0.00000 -0.00721 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.51718
|
||
|
75 9D+1 -0.09603 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 -0.09603 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.05495 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.05495 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.05876
|
||
|
80 10F+1 0.02619 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.02619 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00096 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00096 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.81540 2.05659 2.05659 2.11146 2.11146
|
||
|
1 1 Be 1S -0.01470 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.15234 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.50002 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -1.66595 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.28473 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.18576 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 1.13085 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 1.28193 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.19649 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.03030 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00574 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00574 0.00000 0.00000
|
||
|
23 11D 0 0.57989 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.04474 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.04474 0.00000 0.00000
|
||
|
28 12D 0 -1.54544 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -0.04091 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 -0.04091 0.00000 0.00000
|
||
|
33 13F 0 0.58205 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.05229 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 -0.05229 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.06051 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.16869 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.16869 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 15G 0 -0.45573 0.00000 0.00000 0.00000 0.00000
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|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
50 15G+2 0.00000 0.79032 0.00000 0.00000 0.00000
|
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|
51 15G-2 0.00000 0.00000 0.79032 0.00000 0.00000
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|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
54 15G+4 0.00000 0.00000 0.00000 1.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 1.00000
|
||
|
56 2 H 1S -0.05772 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S -0.85062 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 4.01092 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S -0.39758 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.08738 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.64629 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.34962 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00612 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 -0.05917 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 -0.05917 0.00000 0.00000
|
||
|
74 9D 0 0.11635 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.40033 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.40033 0.00000 0.00000
|
||
|
79 10F 0 0.02171 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 -0.04468 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 -0.04468 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.12448 2.12448 2.19645 2.19645 2.39278
|
||
|
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 6PX 0.00000 0.00000 -0.15008 0.00000 -1.20862
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.15008 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.17571 0.00000 1.31357
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.17571 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.77251 0.00000 -1.11593
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.77251 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.14327 0.00000 0.36999
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.14327 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.06365 0.00000 -0.04760
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.06365 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.23160 0.00000 0.34250
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.23160 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.93530 0.00000 0.15470
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.93530 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.80001 0.00000 0.43662
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.80001 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.02052 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.02052 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.29722 0.00000 -0.62378
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.29722 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.01762 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.01762 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 1.03148 0.00000 0.39847
|
||
|
49 15G-1 0.00000 0.00000 0.00000 1.03148 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.99953 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.99953 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.04631 0.00000 -0.06806
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.04631 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 -0.44806 0.00000 0.49591
|
||
|
64 6PY 0.00000 0.00000 0.00000 -0.44806 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 1.89521 0.00000 0.27847
|
||
|
67 7PY 0.00000 0.00000 0.00000 1.89521 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 -0.04141 0.00000 -0.02892
|
||
|
71 8D-1 0.00000 0.00000 0.00000 -0.04141 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.59341 0.00000 0.30969
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.59341 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.09235 0.00000 -0.02029
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.09235 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 -0.00264 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 -0.00264 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.39278 2.43372 2.51729 2.51729 2.52238
|
||
|
1 1 Be 1S 0.00000 -0.00259 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.12898 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -1.98068 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -1.25407 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.01866 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY -1.20862 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.56513 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 1.31357 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 2.45548 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY -1.11593 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.15688 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.36999 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.17118 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.09442 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.04760 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00071 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00071 0.00000
|
||
|
23 11D 0 0.00000 -0.20021 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.34250 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.02452 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.02452 0.00000
|
||
|
28 12D 0 0.00000 -0.21343 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.15470 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.04552 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.04552 0.00000
|
||
|
33 13F 0 0.00000 0.67612 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.43662 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 1.54863 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 1.54863 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 1.62069
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 -0.92146 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -0.62378 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 -1.13235 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 -1.13235 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -1.06239
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 1.11997 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.39847 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.25374 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.25374 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.01081
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.04208 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 -1.70598 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 3.53705 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.75569 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY -0.06806 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.02435 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.49591 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 -0.52056 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.27847 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 2.75828 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 -0.04278 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 -0.02892 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.03210 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.03210 0.00000
|
||
|
74 9D 0 0.00000 0.37629 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.30969 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 -0.32835 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 -0.32835 0.00000
|
||
|
79 10F 0 0.00000 0.04944 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 -0.02029 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 -0.01170 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 -0.01170 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00538
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.52238 2.59637 2.59637 2.63898 2.79671
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.01637 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.25862 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -2.39459 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -1.54524 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -0.20644 0.00000
|
||
|
6 6PX 0.00000 -0.65974 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.65974 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.39085 0.00000
|
||
|
9 7PX 0.00000 0.93418 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.93418 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 2.96377 0.00000
|
||
|
12 8PX 0.00000 0.01131 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.01131 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.53967 0.00000
|
||
|
15 9PX 0.00000 0.07462 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.07462 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.25949 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 -0.00498 0.00000
|
||
|
19 10D+1 0.00000 0.00182 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00182 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00909
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -1.02303 0.00000
|
||
|
24 11D+1 0.00000 -0.08816 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.08816 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.11684
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -0.63888 0.00000
|
||
|
29 12D+1 0.00000 -0.73431 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.73431 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.16963
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 1.12409 0.00000
|
||
|
34 13F+1 0.00000 -1.10715 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -1.10715 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.46947
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 1.62069 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 -0.23016 0.00000
|
||
|
41 14F+1 0.00000 1.48410 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 1.48410 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.15484
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 -1.06239 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 -0.61249 0.00000
|
||
|
48 15G+1 0.00000 -0.92590 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 -0.92590 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.85025
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 -0.01081 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 -0.03633 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 1.19035 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 2.40729 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 1.50650 0.00000
|
||
|
60 5PX 0.00000 0.06754 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.06754 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.01864 0.00000
|
||
|
63 6PX 0.00000 -0.49204 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 -0.49204 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 -0.26342 0.00000
|
||
|
66 7PX 0.00000 -1.03521 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 -1.03521 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 2.61597 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 -0.08957 0.00000
|
||
|
70 8D+1 0.00000 -0.01565 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 -0.01565 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 -0.14651
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 1.15765 0.00000
|
||
|
75 9D+1 0.00000 -0.03819 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 -0.03819 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 1.30655
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.05233 0.00000
|
||
|
80 10F+1 0.00000 -0.01543 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 -0.01543 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00364
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00538 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.79671 2.85593 2.92297 2.92297 3.51074
|
||
|
1 1 Be 1S 0.00000 0.08590 0.00000 0.00000 -0.01369
|
||
|
2 2S 0.00000 -0.14495 0.00000 0.00000 -0.41696
|
||
|
3 3S 0.00000 -1.24200 0.00000 0.00000 -4.41592
|
||
|
4 4S 0.00000 -4.79662 0.00000 0.00000 -1.41083
|
||
|
5 5S 0.00000 0.43876 0.00000 0.00000 0.06761
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.16941 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.16941 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -1.23768 0.00000 0.00000 0.50549
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.70651 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.70651 0.00000 0.00000
|
||
|
11 7PZ 0.00000 3.79438 0.00000 0.00000 3.46061
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.47748 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.47748 0.00000 0.00000
|
||
|
14 8PZ 0.00000 2.59262 0.00000 0.00000 1.05792
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.03670 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.03670 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.06220 0.00000 0.00000 -0.11443
|
||
|
18 10D 0 0.00000 -0.00529 0.00000 0.00000 0.48936
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.11073 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.11073 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 -0.00909 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.37735 0.00000 0.00000 -1.73945
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.43609 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.43609 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.11684 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -2.52211 0.00000 0.00000 -0.30858
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.81812 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.81812 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 -0.16963 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -1.12091 0.00000 0.00000 -0.03072
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.56515 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.56515 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.46947 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 1.80331 0.00000 0.00000 -0.08485
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -1.02280 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -1.02280 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.15484 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 -0.29672 0.00000 0.00000 0.48308
|
||
|
48 15G+1 0.00000 0.00000 0.00000 -0.04593 0.00000
|
||
|
49 15G-1 0.00000 0.00000 -0.04593 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 -0.85025 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.00251 0.00000 0.00000 -0.00442
|
||
|
57 2S 0.00000 -0.52710 0.00000 0.00000 -1.56589
|
||
|
58 3S 0.00000 7.37799 0.00000 0.00000 6.50129
|
||
|
59 4S 0.00000 0.98949 0.00000 0.00000 0.51239
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.15890 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.15890 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00331 0.00000 0.00000 0.01470
|
||
|
63 6PX 0.00000 0.00000 0.00000 -1.25977 0.00000
|
||
|
64 6PY 0.00000 0.00000 -1.25977 0.00000 0.00000
|
||
|
65 6PZ 0.00000 -0.10273 0.00000 0.00000 0.03787
|
||
|
66 7PX 0.00000 0.00000 0.00000 2.22121 0.00000
|
||
|
67 7PY 0.00000 0.00000 2.22121 0.00000 0.00000
|
||
|
68 7PZ 0.00000 2.50461 0.00000 0.00000 4.17380
|
||
|
69 8D 0 0.00000 -0.03900 0.00000 0.00000 -0.13018
|
||
|
70 8D+1 0.00000 0.00000 0.00000 -0.10858 0.00000
|
||
|
71 8D-1 0.00000 0.00000 -0.10858 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 -0.14651 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.34989 0.00000 0.00000 1.84329
|
||
|
75 9D+1 0.00000 0.00000 0.00000 1.07607 0.00000
|
||
|
76 9D-1 0.00000 0.00000 1.07607 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 1.30655 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.03969 0.00000 0.00000 -0.01085
|
||
|
80 10F+1 0.00000 0.00000 0.00000 -0.01274 0.00000
|
||
|
81 10F-1 0.00000 0.00000 -0.01274 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00364 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.64273 3.68655 3.68655 4.25404 4.25404
|
||
|
1 1 Be 1S 0.30636 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.34058 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -3.31914 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -1.61336 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.67376 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.50100 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.50100 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.74582 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 -1.60273 0.00000 0.00000
|
||
|
10 7PY 0.00000 -1.60273 0.00000 0.00000 0.00000
|
||
|
11 7PZ 5.21728 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.22198 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.22198 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.12054 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00192 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00192 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.10482 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.39942 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.31367 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.31367 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 1.59040 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 1.59040
|
||
|
23 11D 0 -3.08857 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 1.01240 0.00000 0.00000
|
||
|
25 11D-1 0.00000 1.01240 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -1.46918 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -1.46918
|
||
|
28 12D 0 -0.55656 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.96738 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.96738 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.53731 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.53731
|
||
|
33 13F 0 1.73421 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -1.30104 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -1.30104 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00216 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00216
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00452 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.54552 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.54552 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.02387 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.02387
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.52196 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.99294 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.99294 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 -0.03652 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.03652
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.07378 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 1.55994 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 5.32451 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S -0.83229 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 -0.12469 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.12469 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.32792 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 1.24452 0.00000 0.00000
|
||
|
64 6PY 0.00000 1.24452 0.00000 0.00000 0.00000
|
||
|
65 6PZ 2.96628 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 1.76504 0.00000 0.00000
|
||
|
67 7PY 0.00000 1.76504 0.00000 0.00000 0.00000
|
||
|
68 7PZ 1.53981 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 -0.03482 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 -0.15714 0.00000 0.00000
|
||
|
71 8D-1 0.00000 -0.15714 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 -0.00677 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00677
|
||
|
74 9D 0 1.10348 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 1.93253 0.00000 0.00000
|
||
|
76 9D-1 0.00000 1.93253 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.07050 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.07050
|
||
|
79 10F 0 0.05786 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 -0.01028 0.00000 0.00000
|
||
|
81 10F-1 0.00000 -0.01028 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 -0.00862 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00862
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.43388 4.43388 4.58718 6.23124 6.23124
|
||
|
1 1 Be 1S 0.00000 0.00000 -0.05538 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.17115 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -1.72988 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.90079 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.24986 0.00000 0.00000
|
||
|
6 6PX 0.25584 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.25584 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.27386 0.00000 0.00000
|
||
|
9 7PX -0.90695 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.90695 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.15645 0.00000 0.00000
|
||
|
12 8PX -0.12476 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.12476 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.79887 0.00000 0.00000
|
||
|
15 9PX 0.00643 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00643 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.10407 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -1.57319 0.00000 0.00000
|
||
|
19 10D+1 -1.64654 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -1.64654 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 1.25323 0.00000 0.00000
|
||
|
24 11D+1 2.31708 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 2.31708 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.93612 0.00000 0.00000
|
||
|
29 12D+1 -0.10212 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.10212 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.23799 0.00000 0.00000
|
||
|
34 13F+1 -0.78111 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.78111 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.03137
|
||
|
39 13F-3 0.00000 0.00000 0.00000 -0.03137 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.02794 0.00000 0.00000
|
||
|
41 14F+1 -0.31509 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.31509 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.03276
|
||
|
46 14F-3 0.00000 0.00000 0.00000 -0.03276 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.36287 0.00000 0.00000
|
||
|
48 15G+1 0.63672 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.63672 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.15109
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.15109 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.02628 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 -1.35055 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 3.09413 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.82809 0.00000 0.00000
|
||
|
60 5PX -0.05078 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.05078 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.04441 0.00000 0.00000
|
||
|
63 6PX 0.86968 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.86968 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 -0.25510 0.00000 0.00000
|
||
|
66 7PX 0.92987 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.92987 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 1.85435 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 -0.13724 0.00000 0.00000
|
||
|
70 8D+1 -0.04214 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 -0.04214 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.84596 0.00000 0.00000
|
||
|
75 9D+1 1.11056 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 1.11056 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 -0.16677 0.00000 0.00000
|
||
|
80 10F+1 0.12203 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.12203 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 1.01271
|
||
|
85 10F-3 0.00000 0.00000 0.00000 1.01271 0.00000
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 6.60128 6.60128 6.74725 6.78019 6.78019
|
||
|
1 1 Be 1S 0.00000 0.00000 -0.46529 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.88017 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -2.59418 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -1.66293 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.09295 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.04188
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.04188 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.20174 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.52280
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.52280 0.00000
|
||
|
11 7PZ 0.00000 0.00000 2.12991 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.06761
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.06761 0.00000
|
||
|
14 8PZ 0.00000 0.00000 1.57575 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.04717
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.04717 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.09685 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.56822 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.13880
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.13880 0.00000
|
||
|
21 10D+2 0.00000 0.09781 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.09781 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.27042 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.50155
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.50155 0.00000
|
||
|
26 11D+2 0.00000 -0.24411 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.24411 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -1.23383 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.06266
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.06266 0.00000
|
||
|
31 12D+2 0.00000 0.04137 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.04137 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.29413 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.69072
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.69072 0.00000
|
||
|
36 13F+2 0.00000 0.36448 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.36448 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.27006 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.17948
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.17948 0.00000
|
||
|
43 14F+2 0.00000 -0.08470 0.00000 0.00000 0.00000
|
||
|
44 14F-2 -0.08470 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 -0.15928 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.22144
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.22144 0.00000
|
||
|
50 15G+2 0.00000 -0.29987 0.00000 0.00000 0.00000
|
||
|
51 15G-2 -0.29987 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.24471 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 -0.57198 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 4.67132 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.70988 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.32119
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.32119 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.28441 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00249
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00249 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.08343 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.51419
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.51419 0.00000
|
||
|
68 7PZ 0.00000 0.00000 2.20385 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.12833 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.18594
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.18594 0.00000
|
||
|
72 8D+2 0.00000 0.11935 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.11935 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.73082 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.55785
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.55785 0.00000
|
||
|
77 9D+2 0.00000 0.22325 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.22325 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 1.00082 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 1.05154
|
||
|
81 10F-1 0.00000 0.00000 0.00000 1.05154 0.00000
|
||
|
82 10F+2 0.00000 1.06346 0.00000 0.00000 0.00000
|
||
|
83 10F-2 1.06346 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 7.90366 8.38494 8.38552 8.38552 8.51385
|
||
|
1 1 Be 1S -0.84536 0.00000 0.00000 -1.04898 0.00000
|
||
|
2 2S -1.26995 0.00000 0.00000 -1.53555 0.00000
|
||
|
3 3S -1.67085 0.00000 0.00000 -1.82330 0.00000
|
||
|
4 4S -1.00542 0.00000 0.00000 -0.74821 0.00000
|
||
|
5 5S 0.19685 0.00000 0.00000 -0.19427 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.07511 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.07511 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.15270 0.00000 0.00000 -0.35107 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.26373 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.26373 0.00000 0.00000 0.00000
|
||
|
11 7PZ 1.21326 0.00000 0.00000 1.29832 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.21798 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.21798 0.00000 0.00000 0.00000
|
||
|
14 8PZ 1.18553 0.00000 0.00000 0.82220 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.03086 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.03086 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.28702 0.00000 0.00000 -0.00458 0.00000
|
||
|
18 10D 0 0.06946 0.00000 0.00000 0.43575 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.12917 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.12917 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02329
|
||
|
23 11D 0 -0.20601 0.00000 0.00000 -0.64437 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.50753 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.50753 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.07166
|
||
|
28 12D 0 -0.79296 0.00000 0.00000 -0.45121 0.00000
|
||
|
29 12D+1 0.00000 0.00000 -0.22761 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.22761 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.08232
|
||
|
33 13F 0 -0.15974 0.00000 0.00000 0.11650 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.50182 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.50182 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.03647
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.24162 0.00000 0.00000 0.13672 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.16048 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.16048 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.18385
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.16759 0.00000 0.00000 -0.08273 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.29213 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.29213 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.20004
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 1.37253 0.00000 0.00000 0.05242 0.00000
|
||
|
57 2S -2.40237 0.00000 0.00000 0.01725 0.00000
|
||
|
58 3S 4.39603 0.00000 0.00000 1.99228 0.00000
|
||
|
59 4S -0.41110 0.00000 0.00000 0.76373 0.00000
|
||
|
60 5PX 0.00000 0.00000 -1.61532 0.00000 0.00000
|
||
|
61 5PY 0.00000 -1.61532 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.53194 0.00000 0.00000 1.27430 0.00000
|
||
|
63 6PX 0.00000 0.00000 1.93885 0.00000 0.00000
|
||
|
64 6PY 0.00000 1.93885 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.43171 0.00000 0.00000 -1.15810 0.00000
|
||
|
66 7PX 0.00000 0.00000 -0.65539 0.00000 0.00000
|
||
|
67 7PY 0.00000 -0.65539 0.00000 0.00000 0.00000
|
||
|
68 7PZ 1.10562 0.00000 0.00000 1.59802 0.00000
|
||
|
69 8D 0 0.21374 0.00000 0.00000 -0.37596 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.46905 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.46905 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 1.26573
|
||
|
74 9D 0 0.05239 0.00000 0.00000 0.27915 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.09493 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.09493 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.84547
|
||
|
79 10F 0 -0.22784 0.00000 0.00000 -0.30422 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.21627 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.21627 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.18984
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
V V V V V
|
||
|
Eigenvalues -- 8.51385 9.15965 9.15965 9.43705 10.83260
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 -0.01713 -1.62031
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.28932 -3.16504
|
||
|
3 3S 0.00000 0.00000 0.00000 -3.48892 -6.35486
|
||
|
4 4S 0.00000 0.00000 0.00000 -1.59394 -2.10292
|
||
|
5 5S 0.00000 0.00000 0.00000 0.04535 0.16244
|
||
|
6 6PX 0.00000 0.00000 0.18229 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.18229 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.28114 -0.71412
|
||
|
9 7PX 0.00000 0.00000 -1.05549 0.00000 0.00000
|
||
|
10 7PY 0.00000 -1.05549 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 3.04826 6.61371
|
||
|
12 8PX 0.00000 0.00000 -0.24019 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.24019 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 1.12927 1.53597
|
||
|
15 9PX 0.00000 0.00000 0.03123 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.03123 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 -0.05486 -0.13672
|
||
|
18 10D 0 0.00000 0.00000 0.00000 -0.29313 0.35160
|
||
|
19 10D+1 0.00000 0.00000 -0.18383 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.18383 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.02329 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.70284 -3.44027
|
||
|
24 11D+1 0.00000 0.00000 1.13442 0.00000 0.00000
|
||
|
25 11D-1 0.00000 1.13442 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.07166 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -0.84649 -1.57147
|
||
|
29 12D+1 0.00000 0.00000 0.54228 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.54228 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.08232 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.03040 1.62407
|
||
|
34 13F+1 0.00000 0.00000 -0.70882 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.70882 0.00000 0.00000 0.00000
|
||
|
36 13F+2 -0.03647 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.08670 0.48910
|
||
|
41 14F+1 0.00000 0.00000 -0.47036 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.47036 0.00000 0.00000 0.00000
|
||
|
43 14F+2 -0.18385 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.22113 -0.65753
|
||
|
48 15G+1 0.00000 0.00000 0.52685 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.52685 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.20004 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.36258 -1.17708
|
||
|
57 2S 0.00000 0.00000 0.00000 -1.56198 2.91295
|
||
|
58 3S 0.00000 0.00000 0.00000 5.96745 7.72693
|
||
|
59 4S 0.00000 0.00000 0.00000 0.51102 0.24951
|
||
|
60 5PX 0.00000 0.00000 -0.67225 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.67225 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 -0.56011 -1.25373
|
||
|
63 6PX 0.00000 0.00000 1.01046 0.00000 0.00000
|
||
|
64 6PY 0.00000 1.01046 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.52963 3.48951
|
||
|
66 7PX 0.00000 0.00000 1.31958 0.00000 0.00000
|
||
|
67 7PY 0.00000 1.31958 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 3.23191 2.97298
|
||
|
69 8D 0 0.00000 0.00000 0.00000 -1.35522 -0.01058
|
||
|
70 8D+1 0.00000 0.00000 -1.28008 0.00000 0.00000
|
||
|
71 8D-1 0.00000 -1.28008 0.00000 0.00000 0.00000
|
||
|
72 8D+2 1.26573 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 1.85294 1.38545
|
||
|
75 9D+1 0.00000 0.00000 1.80074 0.00000 0.00000
|
||
|
76 9D-1 0.00000 1.80074 0.00000 0.00000 0.00000
|
||
|
77 9D+2 -0.84547 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.36338 0.15460
|
||
|
80 10F+1 0.00000 0.00000 0.47441 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.47441 0.00000 0.00000 0.00000
|
||
|
82 10F+2 -0.18984 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 0.48651
|
||
|
2 2S -0.26317 0.15662
|
||
|
3 3S -0.01608 0.03618 0.05356
|
||
|
4 4S -0.06025 0.09105 0.11328 0.27088
|
||
|
5 5S -0.02013 0.03175 0.03982 0.10599 0.04497
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00066 0.00324 0.00470 0.02721 0.01584
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.01211 0.01684 0.01814 0.07996 0.04304
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.02300 0.03482 0.04140 0.13768 0.06633
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00938 0.01491 0.01852 0.05427 0.02446
|
||
|
18 10D 0 -0.00128 0.00118 0.00101 0.00170 0.00042
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00044 0.00081 0.00211 0.00262 0.00027
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00118 0.00325 0.00511 0.01015 0.00333
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
33 13F 0 -0.00011 -0.00017 -0.00046 -0.00031 0.00013
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00086 0.00064 0.00037 0.00097 0.00040
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00027 -0.00013 0.00004 -0.00018 -0.00015
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00374 0.00547 0.00733 0.00470 -0.00230
|
||
|
57 2S -0.00988 0.01396 0.01838 0.01125 -0.00615
|
||
|
58 3S -0.02371 0.02955 0.03559 0.02688 -0.00837
|
||
|
59 4S -0.01204 0.01675 0.02158 0.01830 -0.00359
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.00004 0.00016 0.00028 0.00022 -0.00006
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ -0.00095 0.00117 0.00136 0.00175 0.00019
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.00441 0.00490 0.00512 0.00849 0.00207
|
||
|
69 8D 0 0.00003 -0.00001 0.00002 -0.00008 -0.00007
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00036 0.00049 0.00060 0.00094 0.00021
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00006 -0.00001 0.00005 0.00002 -0.00002
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.01045
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.02548 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.03234 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.01025 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00020 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00085 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00034 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 -0.00013 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 -0.00567 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 -0.01454 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 -0.02536 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 -0.01413 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 -0.00055 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 -0.00100 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.06318
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.08258 0.00000 0.00000 0.11444
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.02688 0.00000 0.00000 0.03910 0.00000
|
||
|
18 10D 0 -0.00032 0.00000 0.00000 -0.00001 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
23 11D 0 -0.00178 0.00000 0.00000 -0.00137 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
28 12D 0 0.00083 0.00000 0.00000 0.00287 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00074 0.00000 0.00000 0.00073 0.00000
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||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
40 14F 0 0.00035 0.00000 0.00000 0.00056 0.00000
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||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.00032 0.00000 0.00000 -0.00037 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 9D-1 0.00000
|
||
|
77 9D+2 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 10F-1 0.00000
|
||
|
82 10F+2 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 0.47883
|
||
|
2 2S -0.25119 0.13791
|
||
|
3 3S -0.00125 0.01302 0.02490
|
||
|
4 4S -0.01840 0.02574 0.03243 0.04283
|
||
|
5 5S -0.00170 0.00298 0.00421 0.00553 0.00072
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00660 -0.00809 -0.00933 -0.01237 -0.00160
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00717 -0.01325 -0.01912 -0.02512 -0.00325
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00562 -0.00984 -0.01389 -0.01826 -0.00236
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00091 -0.00115 -0.00136 -0.00179 -0.00023
|
||
|
18 10D 0 -0.00116 0.00100 0.00078 0.00106 0.00014
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00040 0.00088 0.00219 0.00284 0.00037
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00001 0.00139 0.00281 0.00366 0.00047
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00001 -0.00032 -0.00065 -0.00085 -0.00011
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00070 0.00039 0.00006 0.00010 0.00001
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00020 -0.00002 0.00018 0.00022 0.00003
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00546 0.00814 0.01064 0.01403 0.00181
|
||
|
57 2S -0.01436 0.02095 0.02703 0.03567 0.00461
|
||
|
58 3S -0.03069 0.04044 0.04908 0.06491 0.00838
|
||
|
59 4S -0.01555 0.02223 0.02836 0.03743 0.00484
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.00009 0.00024 0.00038 0.00050 0.00006
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ -0.00097 0.00120 0.00140 0.00185 0.00024
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.00383 0.00399 0.00401 0.00535 0.00069
|
||
|
69 8D 0 -0.00001 0.00005 0.00009 0.00012 0.00002
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00031 0.00041 0.00050 0.00066 0.00009
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00005 0.00001 0.00007 0.00009 0.00001
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00358
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00725 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00527 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00052 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00031 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00081 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.00105 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00024 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 -0.00405 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 -0.01030 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 -0.01876 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 -0.01081 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 -0.00054 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 -0.00155 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.01476
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.01073 0.00000 0.00000 0.00780
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00105 0.00000 0.00000 0.00076 0.00000
|
||
|
18 10D 0 -0.00061 0.00000 0.00000 -0.00045 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00168 0.00000 0.00000 -0.00122 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00216 0.00000 0.00000 -0.00157 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00050 0.00000 0.00000 0.00036 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00005 0.00000 0.00000 -0.00004 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.00013 0.00000 0.00000 -0.00010 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00824 0.00000 0.00000 -0.00599 0.00000
|
||
|
57 2S -0.02093 0.00000 0.00000 -0.01521 0.00000
|
||
|
58 3S -0.03805 0.00000 0.00000 -0.02767 0.00000
|
||
|
59 4S -0.02196 0.00000 0.00000 -0.01597 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.00029 0.00000 0.00000 -0.00021 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ -0.00109 0.00000 0.00000 -0.00079 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.00312 0.00000 0.00000 -0.00227 0.00000
|
||
|
69 8D 0 -0.00007 0.00000 0.00000 -0.00005 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00039 0.00000 0.00000 -0.00028 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.00006 0.00000 0.00000 -0.00004 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00008
|
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00000
|
||
|
47 15G 0 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00007 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00019 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00034 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00020 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 15G-2 0.00000
|
||
|
52 15G+3 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 2 H 1S 0.00460
|
||
|
57 2S 0.01169 0.02971
|
||
|
58 3S 0.02127 0.05406 0.09841
|
||
|
59 4S 0.01227 0.03118 0.05673 0.03272
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00016 0.00041 0.00075 0.00044 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00061 0.00154 0.00281 0.00162 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00175 0.00445 0.00811 0.00467 0.00000
|
||
|
69 8D 0 0.00004 0.00010 0.00018 0.00010 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00022 0.00055 0.00101 0.00058 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00003 0.00008 0.00014 0.00008 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 5PY 0.00000
|
||
|
62 5PZ 0.00000 0.00001
|
||
|
63 6PX 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00002 0.00000 0.00000 0.00008
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00006 0.00000 0.00000 0.00023
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00001 0.00000 0.00000 0.00003
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 7PX 0.00000
|
||
|
67 7PY 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00067
|
||
|
69 8D 0 0.00000 0.00000 0.00001 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 8D-1 0.00000
|
||
|
72 8D+2 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00001
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 9D-1 0.00000
|
||
|
77 9D+2 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 10F-1 0.00000
|
||
|
82 10F+2 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 0.96535
|
||
|
2 2S 0.41967 0.29453
|
||
|
3 3S -0.00531 -0.03023 0.07846
|
||
|
4 4S -0.01327 -0.04341 0.12671 0.31370
|
||
|
5 5S -0.00192 -0.00704 0.02594 0.09616 0.04568
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00000
|
||
|
47 15G 0 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000
|
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|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
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|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00014 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00006 0.00000 0.00000 0.00000
|
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|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 15G-2 0.00000
|
||
|
52 15G+3 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 2 H 1S 0.00958
|
||
|
57 2S 0.01736 0.06203
|
||
|
58 3S 0.01692 0.08940 0.20316
|
||
|
59 4S 0.00477 0.03019 0.09555 0.06704
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 5PY 0.00000
|
||
|
62 5PZ 0.00000 0.00001
|
||
|
63 6PX 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00003 0.00000 0.00000 0.00016
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00004 0.00000 0.00000 0.00033
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 7PX 0.00000
|
||
|
67 7PY 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00139
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 8D-1 0.00000
|
||
|
72 8D+2 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00002
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 9D-1 0.00000
|
||
|
77 9D+2 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 10F-1 0.00000
|
||
|
82 10F+2 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Be 1S 1.35699 0.68097 0.67603 0.00494
|
||
|
2 2S 0.61025 0.29858 0.31167 -0.01309
|
||
|
3 3S 0.27728 0.18361 0.09367 0.08994
|
||
|
4 4S 0.59046 0.45155 0.13891 0.31265
|
||
|
5 5S 0.15981 0.14381 0.01600 0.12782
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.06285 0.04611 0.01674 0.02937
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.27220 0.20596 0.06625 0.13971
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.33164 0.28005 0.05159 0.22846
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.06757 0.06418 0.00339 0.06079
|
||
|
18 10D 0 0.00093 0.00046 0.00047 -0.00002
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00626 0.00314 0.00312 0.00002
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00975 0.00447 0.00529 -0.00082
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00117 0.00061 0.00056 0.00005
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00006 0.00002 -0.00008 0.00010
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00025 0.00014 0.00011 0.00003
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.06094 0.03164 0.02930 0.00234
|
||
|
57 2S 0.27327 0.14160 0.13167 0.00993
|
||
|
58 3S 0.59968 0.30552 0.29416 0.01136
|
||
|
59 4S 0.30515 0.15029 0.15487 -0.00458
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00032 0.00016 0.00016 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00260 0.00130 0.00130 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.01038 0.00570 0.00469 0.00101
|
||
|
69 8D 0 0.00003 0.00002 0.00001 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00023 0.00011 0.00011 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00002 0.00001 0.00001 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Be 3.347353 0.400028
|
||
|
2 H 0.400028 0.852592
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Be 0.987404 -0.007467
|
||
|
2 H -0.007467 0.027529
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Be 0.252620 0.979938
|
||
|
2 H -0.252620 0.020062
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Be 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 23.3529
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.2968 Tot= 0.2968
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -6.5764 YY= -6.5764 ZZ= -11.3187
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.5808 YY= 1.5808 ZZ= -3.1616
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -5.5858 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -1.0327 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -1.0327 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -12.3564 YYYY= -12.3564 ZZZZ= -43.0871 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -4.1188 XXZZ= -9.1063 YYZZ= -9.1063
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 1.575157976226D+00 E-N=-3.793381589099D+01 KE= 1.514824875785D+01
|
||
|
Symmetry A1 KE= 1.514824875785D+01
|
||
|
Symmetry A2 KE= 5.653465494050D-53
|
||
|
Symmetry B1 KE= 0.000000000000D+00
|
||
|
Symmetry B2 KE= 0.000000000000D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -4.715332 6.773646
|
||
|
2 O -0.483513 0.562456
|
||
|
3 O -0.310310 0.476044
|
||
|
4 V 0.038426 0.162218
|
||
|
5 V 0.038426 0.162218
|
||
|
6 V 0.103868 0.156988
|
||
|
7 V 0.131860 0.255884
|
||
|
8 V 0.193622 0.421897
|
||
|
9 V 0.193622 0.421897
|
||
|
10 V 0.222035 0.328676
|
||
|
11 V 0.447722 0.651922
|
||
|
12 V 0.447722 0.577291
|
||
|
13 V 0.449990 0.577291
|
||
|
14 V 0.467357 0.575577
|
||
|
15 V 0.467357 0.575577
|
||
|
16 V 0.561505 0.877118
|
||
|
17 V 0.683420 1.136565
|
||
|
18 V 0.683420 1.136565
|
||
|
19 V 0.684040 1.317753
|
||
|
20 V 0.717030 0.981653
|
||
|
21 V 0.827204 0.923757
|
||
|
22 V 0.827204 0.923757
|
||
|
23 V 0.931810 1.019582
|
||
|
24 V 0.931810 1.019582
|
||
|
25 V 0.938468 1.018653
|
||
|
26 V 0.938468 1.018653
|
||
|
27 V 1.149792 1.266845
|
||
|
28 V 1.185536 1.254366
|
||
|
29 V 1.185536 1.254366
|
||
|
30 V 1.286134 1.878889
|
||
|
31 V 1.514153 1.847344
|
||
|
32 V 1.514153 1.847344
|
||
|
33 V 1.532894 1.873765
|
||
|
34 V 1.532894 1.873765
|
||
|
35 V 1.584363 2.005524
|
||
|
36 V 1.815401 2.278111
|
||
|
37 V 2.056591 2.200453
|
||
|
38 V 2.056591 2.200453
|
||
|
39 V 2.111458 2.282500
|
||
|
40 V 2.111458 2.282500
|
||
|
41 V 2.124478 2.282513
|
||
|
42 V 2.124478 2.282513
|
||
|
43 V 2.196448 2.454023
|
||
|
44 V 2.196448 2.454023
|
||
|
45 V 2.392775 3.784215
|
||
|
46 V 2.392775 3.784215
|
||
|
47 V 2.433725 2.888171
|
||
|
48 V 2.517287 2.815884
|
||
|
49 V 2.517287 2.815884
|
||
|
50 V 2.522375 2.848349
|
||
|
51 V 2.522375 2.848349
|
||
|
52 V 2.596368 3.125575
|
||
|
53 V 2.596368 3.125575
|
||
|
54 V 2.638976 2.987520
|
||
|
55 V 2.796713 2.918291
|
||
|
56 V 2.796713 2.918291
|
||
|
57 V 2.855929 4.109689
|
||
|
58 V 2.922973 3.125651
|
||
|
59 V 2.922973 3.125651
|
||
|
60 V 3.510740 4.108877
|
||
|
61 V 3.642730 5.083345
|
||
|
62 V 3.686546 4.121016
|
||
|
63 V 3.686546 4.121016
|
||
|
64 V 4.254037 5.214668
|
||
|
65 V 4.254037 5.214668
|
||
|
66 V 4.433884 5.268165
|
||
|
67 V 4.433884 5.268165
|
||
|
68 V 4.587184 5.430407
|
||
|
69 V 6.231237 6.396071
|
||
|
70 V 6.231237 6.396071
|
||
|
71 V 6.601284 6.817027
|
||
|
72 V 6.601284 6.817027
|
||
|
73 V 6.747248 7.702421
|
||
|
74 V 6.780195 7.100910
|
||
|
75 V 6.780195 7.100910
|
||
|
76 V 7.903662 11.481441
|
||
|
77 V 8.384937 9.085833
|
||
|
78 V 8.385520 9.085833
|
||
|
79 V 8.385520 12.044768
|
||
|
80 V 8.513846 8.925601
|
||
|
81 V 8.513846 8.925601
|
||
|
82 V 9.159650 9.626348
|
||
|
83 V 9.159650 9.626348
|
||
|
84 V 9.437049 10.029135
|
||
|
85 V 10.832602 17.337407
|
||
|
Total kinetic energy from orbitals= 1.562429298264D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Be(9) 0.27564 -173.21512 -61.80746 -57.77835
|
||
|
2 H(1) 0.01551 69.32626 24.73733 23.12475
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom -0.058974 -0.058974 0.117947
|
||
|
2 Atom -0.011533 -0.011533 0.023065
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -0.0590 4.424 1.578 1.476 1.0000 0.0000 0.0000
|
||
|
1 Be(9) Bbb -0.0590 4.424 1.578 1.476 0.0000 1.0000 0.0000
|
||
|
Bcc 0.1179 -8.847 -3.157 -2.951 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa -0.0115 -6.153 -2.196 -2.052 0.0000 1.0000 0.0000
|
||
|
2 H(1) Bbb -0.0115 -6.153 -2.196 -2.052 1.0000 0.0000 0.0000
|
||
|
Bcc 0.0231 12.306 4.391 4.105 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Mar 29 11:45:02 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\Be1H1(2)\LOOS\29-Mar-2019
|
||
|
\0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\
|
||
|
Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1530587\MP2=-15.1882141\MP3
|
||
|
=-15.1945366\PUHF=-15.1530587\PMP2-0=-15.1882141\MP4SDQ=-15.1963945\CC
|
||
|
SD=-15.1975647\CCSD(T)=-15.1981406\RMSD=2.914e-09\PG=C*V [C*(H1Be1)]\\
|
||
|
@
|
||
|
|
||
|
|
||
|
THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT.
|
||
|
|
||
|
-- PETER'S THEORY OF RELATIVITY
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds.
|
||
|
File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Mar 29 11:45:02 2019.
|