3531 lines
226 KiB
Plaintext
3531 lines
226 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/42959/Gau-115746.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 115747.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 19:48:46 2019, MaxMem= 13421772800 cpu: 2.6
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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 Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 4 0 0.000000 0.000000 0.000000
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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 Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 43 were deleted.
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AO basis set (Overlap normalization):
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Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813
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0.6863000000D+04 0.2378487177D-03
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0.1030000000D+04 0.1840300287D-02
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0.2347000000D+03 0.9525866910D-02
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0.6656000000D+02 0.3825311494D-01
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0.2169000000D+02 0.1208886148D+00
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0.7734000000D+01 0.2842867166D+00
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0.2916000000D+01 0.4302852592D+00
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0.1130000000D+01 0.2672517088D+00
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Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813
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0.2347000000D+03 -0.2265484465D-04
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0.6656000000D+02 -0.1659512842D-03
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0.2169000000D+02 -0.2303610689D-02
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0.7734000000D+01 -0.1232783480D-01
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0.2916000000D+01 -0.6755400228D-01
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0.1130000000D+01 -0.1611681351D+00
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0.1101000000D+00 0.1063004003D+01
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813
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0.2577000000D+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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0.4409000000D-01 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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0.1699831000D-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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0.7436000000D+01 0.3654877802D-01
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0.1577000000D+01 0.2139751205D+00
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0.4352000000D+00 0.8448841030D+00
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Atom Be1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.507885565813
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0.1438000000D+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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0.4994000000D-01 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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0.1209716000D-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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0.3480000000D+00 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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0.1803000000D+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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0.3932259000D-01 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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0.3250000000D+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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0.1005965000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -2.031542263251
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.031542263251
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.031542263251
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.031542263251
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -2.031542263251
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.031542263251
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.031542263251
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.031542263251
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.031542263251
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0.2470000000D+00 0.1000000000D+01
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There are 37 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 30 symmetry adapted basis functions of A1 symmetry.
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There are 7 symmetry adapted basis functions of A2 symmetry.
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There are 16 symmetry adapted basis functions of B1 symmetry.
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There are 16 symmetry adapted basis functions of B2 symmetry.
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69 basis functions, 101 primitive gaussians, 80 cartesian basis functions
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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 Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 0.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 69 RedAO= T EigKep= 2.02D-03 NBF= 30 7 16 16
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NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16
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Leave Link 302 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 3.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.21D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -15.1154884714453
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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) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
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(DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
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(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA)
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(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
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(SG) (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 Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 4.5
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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=4928204.
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IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505
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LenX= 13420219505 LenY= 13420212664
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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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= 2415 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= -15.1334877330960
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DIIS: error= 2.11D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -15.1334877330960 IErMin= 1 ErrMin= 2.11D-02
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ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-02 BMatP= 2.54D-02
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IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-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= 0.143 Goal= None Shift= 0.000
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GapD= 0.143 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=4.37D-03 MaxDP=1.40D-01 OVMax= 1.52D-01
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Cycle 2 Pass 1 IDiag 1:
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||
|
E= -15.1413381042676 Delta-E= -0.007850371172 Rises=F Damp=T
|
||
|
DIIS: error= 1.04D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -15.1413381042676 IErMin= 2 ErrMin= 1.04D-02
|
||
|
ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-03 BMatP= 2.54D-02
|
||
|
IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01
|
||
|
Coeff-Com: -0.866D+00 0.187D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.776D+00 0.178D+01
|
||
|
Gap= 0.088 Goal= None Shift= 0.000
|
||
|
RMSDP=4.60D-03 MaxDP=1.39D-01 DE=-7.85D-03 OVMax= 1.95D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -15.1449100226870 Delta-E= -0.003571918419 Rises=F Damp=F
|
||
|
DIIS: error= 9.07D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -15.1449100226870 IErMin= 3 ErrMin= 9.07D-03
|
||
|
ErrMax= 9.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 6.48D-03
|
||
|
IDIUse=3 WtCom= 9.09D-01 WtEn= 9.07D-02
|
||
|
Coeff-Com: -0.562D+00 0.107D+01 0.494D+00
|
||
|
Coeff-En: 0.000D+00 0.221D+00 0.779D+00
|
||
|
Coeff: -0.511D+00 0.992D+00 0.520D+00
|
||
|
Gap= 0.097 Goal= None Shift= 0.000
|
||
|
RMSDP=4.48D-03 MaxDP=1.39D-01 DE=-3.57D-03 OVMax= 1.39D-01
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -15.1515317500349 Delta-E= -0.006621727348 Rises=F Damp=F
|
||
|
DIIS: error= 4.42D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -15.1515317500349 IErMin= 4 ErrMin= 4.42D-03
|
||
|
ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 1.78D-03
|
||
|
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02
|
||
|
Coeff-Com: -0.393D+00 0.735D+00 0.208D+00 0.450D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.375D+00 0.702D+00 0.199D+00 0.474D+00
|
||
|
Gap= 0.097 Goal= None Shift= 0.000
|
||
|
RMSDP=9.93D-04 MaxDP=2.55D-02 DE=-6.62D-03 OVMax= 2.01D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -15.1518667520168 Delta-E= -0.000335001982 Rises=F Damp=F
|
||
|
DIIS: error= 3.37D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -15.1518667520168 IErMin= 5 ErrMin= 3.37D-03
|
||
|
ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 2.56D-04
|
||
|
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02
|
||
|
Coeff-Com: -0.199D+00 0.375D+00-0.376D-01-0.288D+00 0.115D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.192D+00 0.363D+00-0.363D-01-0.279D+00 0.114D+01
|
||
|
Gap= 0.095 Goal= None Shift= 0.000
|
||
|
RMSDP=1.23D-03 MaxDP=3.09D-02 DE=-3.35D-04 OVMax= 2.73D-02
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -15.1522624107611 Delta-E= -0.000395658744 Rises=F Damp=F
|
||
|
DIIS: error= 1.54D-03 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -15.1522624107611 IErMin= 6 ErrMin= 1.54D-03
|
||
|
ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 1.43D-04
|
||
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02
|
||
|
Coeff-Com: 0.231D-01-0.399D-01-0.994D-01-0.717D+00 0.598D+00 0.124D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.227D-01-0.393D-01-0.979D-01-0.706D+00 0.589D+00 0.123D+01
|
||
|
Gap= 0.095 Goal= None Shift= 0.000
|
||
|
RMSDP=4.63D-04 MaxDP=1.17D-02 DE=-3.96D-04 OVMax= 2.83D-02
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -15.1523745719535 Delta-E= -0.000112161192 Rises=F Damp=F
|
||
|
DIIS: error= 3.80D-04 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -15.1523745719535 IErMin= 7 ErrMin= 3.80D-04
|
||
|
ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 3.70D-05
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03
|
||
|
Coeff-Com: 0.704D-02-0.139D-01 0.266D-01-0.157D+00-0.101D+00 0.558D+00
|
||
|
Coeff-Com: 0.680D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.702D-02-0.138D-01 0.265D-01-0.156D+00-0.101D+00 0.556D+00
|
||
|
Coeff: 0.681D+00
|
||
|
Gap= 0.096 Goal= None Shift= 0.000
|
||
|
RMSDP=2.14D-04 MaxDP=5.39D-03 DE=-1.12D-04 OVMax= 8.49D-03
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -15.1523899004440 Delta-E= -0.000015328491 Rises=F Damp=F
|
||
|
DIIS: error= 5.06D-05 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -15.1523899004440 IErMin= 8 ErrMin= 5.06D-05
|
||
|
ErrMax= 5.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 3.81D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.161D-02-0.309D-02 0.354D-02 0.251D-01-0.340D-01 0.128D-01
|
||
|
Coeff-Com: 0.116D+00 0.878D+00
|
||
|
Coeff: 0.161D-02-0.309D-02 0.354D-02 0.251D-01-0.340D-01 0.128D-01
|
||
|
Coeff: 0.116D+00 0.878D+00
|
||
|
Gap= 0.095 Goal= None Shift= 0.000
|
||
|
RMSDP=2.29D-05 MaxDP=6.49D-04 DE=-1.53D-05 OVMax= 8.32D-04
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -15.1523901067209 Delta-E= -0.000000206277 Rises=F Damp=F
|
||
|
DIIS: error= 9.26D-06 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -15.1523901067209 IErMin= 9 ErrMin= 9.26D-06
|
||
|
ErrMax= 9.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 6.23D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.765D-03-0.138D-02-0.109D-02 0.751D-02 0.267D-03-0.105D-01
|
||
|
Coeff-Com: 0.486D-02 0.161D+00 0.838D+00
|
||
|
Coeff: 0.765D-03-0.138D-02-0.109D-02 0.751D-02 0.267D-03-0.105D-01
|
||
|
Coeff: 0.486D-02 0.161D+00 0.838D+00
|
||
|
Gap= 0.095 Goal= None Shift= 0.000
|
||
|
RMSDP=5.21D-06 MaxDP=1.34D-04 DE=-2.06D-07 OVMax= 1.10D-04
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -15.1523901080374 Delta-E= -0.000000001316 Rises=F Damp=F
|
||
|
DIIS: error= 5.62D-06 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -15.1523901080374 IErMin=10 ErrMin= 5.62D-06
|
||
|
ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-10 BMatP= 1.33D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.132D-03-0.243D-03-0.104D-03 0.100D-02 0.188D-02-0.301D-02
|
||
|
Coeff-Com: -0.292D-02 0.130D-01 0.178D+00 0.812D+00
|
||
|
Coeff: 0.132D-03-0.243D-03-0.104D-03 0.100D-02 0.188D-02-0.301D-02
|
||
|
Coeff: -0.292D-02 0.130D-01 0.178D+00 0.812D+00
|
||
|
Gap= 0.095 Goal= None Shift= 0.000
|
||
|
RMSDP=4.83D-06 MaxDP=1.31D-04 DE=-1.32D-09 OVMax= 8.90D-05
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -15.1523901104788 Delta-E= -0.000000002441 Rises=F Damp=F
|
||
|
DIIS: error= 1.05D-06 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -15.1523901104788 IErMin=11 ErrMin= 1.05D-06
|
||
|
ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 6.41D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.759D-04 0.133D-03 0.217D-03-0.571D-03 0.416D-04 0.869D-03
|
||
|
Coeff-Com: -0.325D-03-0.134D-01-0.923D-01 0.141D+00 0.965D+00
|
||
|
Coeff: -0.759D-04 0.133D-03 0.217D-03-0.571D-03 0.416D-04 0.869D-03
|
||
|
Coeff: -0.325D-03-0.134D-01-0.923D-01 0.141D+00 0.965D+00
|
||
|
Gap= 0.095 Goal= None Shift= 0.000
|
||
|
RMSDP=5.27D-07 MaxDP=1.55D-05 DE=-2.44D-09 OVMax= 2.76D-05
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -15.1523901105025 Delta-E= -0.000000000024 Rises=F Damp=F
|
||
|
DIIS: error= 7.68D-07 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -15.1523901105025 IErMin=12 ErrMin= 7.68D-07
|
||
|
ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.85D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.647D-05 0.126D-04 0.114D-05-0.997D-05-0.580D-03 0.469D-03
|
||
|
Coeff-Com: 0.829D-03-0.402D-05-0.275D-01-0.834D-01 0.726D-01 0.104D+01
|
||
|
Coeff: -0.647D-05 0.126D-04 0.114D-05-0.997D-05-0.580D-03 0.469D-03
|
||
|
Coeff: 0.829D-03-0.402D-05-0.275D-01-0.834D-01 0.726D-01 0.104D+01
|
||
|
Gap= 0.095 Goal= None Shift= 0.000
|
||
|
RMSDP=2.67D-07 MaxDP=9.34D-06 DE=-2.37D-11 OVMax= 1.46D-05
|
||
|
|
||
|
Cycle 13 Pass 1 IDiag 1:
|
||
|
E= -15.1523901105498 Delta-E= -0.000000000047 Rises=F Damp=F
|
||
|
DIIS: error= 2.21D-08 at cycle 13 NSaved= 13.
|
||
|
NSaved=13 IEnMin=13 EnMin= -15.1523901105498 IErMin=13 ErrMin= 2.21D-08
|
||
|
ErrMax= 2.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 1.12D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.387D-06-0.867D-06 0.214D-05 0.207D-04 0.418D-04-0.855D-04
|
||
|
Coeff-Com: -0.461D-04 0.425D-03 0.458D-02 0.910D-02-0.144D-01-0.511D-01
|
||
|
Coeff-Com: 0.105D+01
|
||
|
Coeff: 0.387D-06-0.867D-06 0.214D-05 0.207D-04 0.418D-04-0.855D-04
|
||
|
Coeff: -0.461D-04 0.425D-03 0.458D-02 0.910D-02-0.144D-01-0.511D-01
|
||
|
Coeff: 0.105D+01
|
||
|
Gap= 0.095 Goal= None Shift= 0.000
|
||
|
RMSDP=2.24D-08 MaxDP=7.11D-07 DE=-4.73D-11 OVMax= 6.64D-07
|
||
|
|
||
|
Cycle 14 Pass 1 IDiag 1:
|
||
|
E= -15.1523901105499 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 7.46D-09 at cycle 14 NSaved= 14.
|
||
|
NSaved=14 IEnMin=14 EnMin= -15.1523901105499 IErMin=14 ErrMin= 7.46D-09
|
||
|
ErrMax= 7.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-15 BMatP= 2.46D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.672D-06-0.122D-05-0.106D-05-0.159D-05 0.291D-04-0.182D-04
|
||
|
Coeff-Com: -0.387D-04-0.105D-04 0.125D-02 0.375D-02-0.428D-02-0.535D-01
|
||
|
Coeff-Com: 0.466D-01 0.101D+01
|
||
|
Coeff: 0.672D-06-0.122D-05-0.106D-05-0.159D-05 0.291D-04-0.182D-04
|
||
|
Coeff: -0.387D-04-0.105D-04 0.125D-02 0.375D-02-0.428D-02-0.535D-01
|
||
|
Coeff: 0.466D-01 0.101D+01
|
||
|
Gap= 0.095 Goal= None Shift= 0.000
|
||
|
RMSDP=5.32D-09 MaxDP=1.69D-07 DE=-9.24D-14 OVMax= 2.03D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -15.1523901105 A.U. after 14 cycles
|
||
|
NFock= 14 Conv=0.53D-08 -V/T= 2.0005
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.514520218643D+01 PE=-3.792896607151D+01 EE= 6.056215798306D+00
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Thu Apr 4 19:48:48 2019, MaxMem= 13421772800 cpu: 16.9
|
||
|
(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= 1.21D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 4.74D-04
|
||
|
Largest core mixing into a valence orbital is 7.38D-05
|
||
|
Largest valence mixing into a core orbital is 5.00D-04
|
||
|
Largest core mixing into a valence orbital is 6.40D-05
|
||
|
Range of M.O.s used for correlation: 2 69
|
||
|
NBasis= 69 NAE= 3 NBE= 2 NFC= 1 NFV= 0
|
||
|
NROrb= 68 NOA= 2 NOB= 1 NVA= 66 NVB= 67
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.15257053D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.15248263D+02
|
||
|
|
||
|
Singles contribution to E2= -0.1447038754D-03
|
||
|
Leave Link 801 at Thu Apr 4 19:48:48 2019, MaxMem= 13421772800 cpu: 7.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 2 LenV= 13421458024
|
||
|
LASXX= 79921 LTotXX= 79921 LenRXX= 79921
|
||
|
LTotAB= 85185 MaxLAS= 440640 LenRXY= 440640
|
||
|
NonZer= 465936 LenScr= 1310720 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 1831281
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
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= 13421458024
|
||
|
LASXX= 40321 LTotXX= 40321 LenRXX= 220320
|
||
|
LTotAB= 40185 MaxLAS= 220320 LenRXY= 40185
|
||
|
NonZer= 232968 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 981401
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.9351544388D-03 E2= -0.1540771519D-02
|
||
|
alpha-beta T2 = 0.1431315891D-01 E2= -0.3189671838D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1007679785D+01
|
||
|
E2 = -0.3358219377D-01 EUMP2 = -0.15185972304321D+02
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.15152390111D+02 E(PMP2)= -0.15185972304D+02
|
||
|
Leave Link 804 at Thu Apr 4 19:48:49 2019, MaxMem= 13421772800 cpu: 10.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
MP4(R+Q)= 0.73710879D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 4.1860306D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0330791680
|
||
|
E3= -0.68576935D-02 EROMP3= -0.15192829998D+02
|
||
|
E4(SDQ)= -0.18858095D-02 ROMP4(SDQ)= -0.15194715807D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.33071344E-01 E(Corr)= -15.185461454
|
||
|
NORM(A)= 0.10073912D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 5.8734961D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0335416282
|
||
|
DE(Corr)= -0.39819173E-01 E(CORR)= -15.192209283 Delta=-6.75D-03
|
||
|
NORM(A)= 0.10076548D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 5.6351302D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0358436387
|
||
|
DE(Corr)= -0.39965425E-01 E(CORR)= -15.192355536 Delta=-1.46D-04
|
||
|
NORM(A)= 0.10091772D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 4.3825356D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0486286585
|
||
|
DE(Corr)= -0.40750614E-01 E(CORR)= -15.193140725 Delta=-7.85D-04
|
||
|
NORM(A)= 0.10235587D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 2.9766485D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0459887019
|
||
|
DE(Corr)= -0.45226341E-01 E(CORR)= -15.197616452 Delta=-4.48D-03
|
||
|
NORM(A)= 0.10201765D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 1.4267735D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0434781338
|
||
|
DE(Corr)= -0.44346768E-01 E(CORR)= -15.196736879 Delta= 8.80D-04
|
||
|
NORM(A)= 0.10170267D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 3.3116341D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0435152448
|
||
|
DE(Corr)= -0.43491524E-01 E(CORR)= -15.195881635 Delta= 8.55D-04
|
||
|
NORM(A)= 0.10171040D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 1.5068670D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0435010691
|
||
|
DE(Corr)= -0.43507568E-01 E(CORR)= -15.195897678 Delta=-1.60D-05
|
||
|
NORM(A)= 0.10170786D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 4.4995655D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0435025392
|
||
|
DE(Corr)= -0.43502033E-01 E(CORR)= -15.195892143 Delta= 5.53D-06
|
||
|
NORM(A)= 0.10170805D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 1.7129535D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0435023519
|
||
|
DE(Corr)= -0.43502448E-01 E(CORR)= -15.195892558 Delta=-4.15D-07
|
||
|
NORM(A)= 0.10170798D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 6.5066682D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0435023753
|
||
|
DE(Corr)= -0.43502332E-01 E(CORR)= -15.195892442 Delta= 1.16D-07
|
||
|
NORM(A)= 0.10170801D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 1.5563519D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0435023792
|
||
|
DE(Corr)= -0.43502373E-01 E(CORR)= -15.195892483 Delta=-4.09D-08
|
||
|
NORM(A)= 0.10170801D+01
|
||
|
CI/CC converged in 12 iterations to DelEn=-4.09D-08 Conv= 1.00D-07 ErrA1= 1.56D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.77D-02
|
||
|
Time for triples= 379.92 seconds.
|
||
|
T4(CCSD)= -0.55324262D-03
|
||
|
T5(CCSD)= -0.22209031D-05
|
||
|
CCSD(T)= -0.15196447947D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Thu Apr 4 19:49:10 2019, MaxMem= 13421772800 cpu: 486.4
|
||
|
(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) (PI) (PI) (SG)
|
||
|
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
|
||
|
(PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
|
||
|
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
||
|
(DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (PI) (PI) (SG) (SG)
|
||
|
The electronic state is 2-SG.
|
||
|
Alpha occ. eigenvalues -- -4.71566 -0.48349 -0.31021
|
||
|
Alpha virt. eigenvalues -- 0.01887 0.01887 0.02556 0.03488 0.06434
|
||
|
Alpha virt. eigenvalues -- 0.06434 0.09274 0.11475 0.11594 0.11594
|
||
|
Alpha virt. eigenvalues -- 0.12352 0.12352 0.21274 0.24911 0.25755
|
||
|
Alpha virt. eigenvalues -- 0.25755 0.30538 0.34033 0.34033 0.41371
|
||
|
Alpha virt. eigenvalues -- 0.41371 0.41375 0.41375 0.42034 0.42034
|
||
|
Alpha virt. eigenvalues -- 0.42517 0.52237 0.52237 0.58675 0.67724
|
||
|
Alpha virt. eigenvalues -- 0.67724 0.69620 0.89984 0.93513 0.95045
|
||
|
Alpha virt. eigenvalues -- 0.95045 1.05877 1.05877 1.11210 1.11210
|
||
|
Alpha virt. eigenvalues -- 1.24316 1.42266 1.42266 1.42742 1.42742
|
||
|
Alpha virt. eigenvalues -- 1.45107 1.45107 1.46586 1.51780 1.51780
|
||
|
Alpha virt. eigenvalues -- 1.51840 1.51840 1.69655 1.93963 1.93963
|
||
|
Alpha virt. eigenvalues -- 2.18131 3.22315 4.04516 4.04516 4.27287
|
||
|
Alpha virt. eigenvalues -- 4.27287 4.47972 4.52031 4.52031 4.71103
|
||
|
Alpha virt. eigenvalues -- 6.26213
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O V V
|
||
|
Eigenvalues -- -4.71566 -0.48349 -0.31021 0.01887 0.01887
|
||
|
1 1 Be 1S 0.99112 -0.12207 -0.12627 0.00000 0.00000
|
||
|
2 2S -0.00826 0.33687 0.39610 0.00000 0.00000
|
||
|
3 3S 0.01821 0.13954 0.16278 0.00000 0.00000
|
||
|
4 4S 0.00596 0.00714 0.20797 0.00000 0.00000
|
||
|
5 5S 0.00020 -0.00596 -0.02238 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.05419
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.05419 0.00000
|
||
|
8 6PZ 0.00266 -0.13767 0.19993 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.11432
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.11432 0.00000
|
||
|
11 7PZ -0.00189 -0.19405 0.37969 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00949
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00949 0.00000
|
||
|
14 8PZ -0.00145 -0.00684 0.19118 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.93703
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.93703 0.00000
|
||
|
17 9PZ -0.00042 0.00210 0.00549 0.00000 0.00000
|
||
|
18 10D 0 -0.00103 0.03229 0.00398 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00467
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.00467 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 0.00212 0.02477 0.00180 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.01909
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.01909 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 0.00054 -0.00395 0.00045 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.03470
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.03470 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 -0.00019 -0.01102 0.00335 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00143
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00143 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 -0.00045 0.00568 0.00330 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.01766
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.01766 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00065 0.17668 -0.05223 0.00000 0.00000
|
||
|
48 2S 0.00080 0.27154 -0.07648 0.00000 0.00000
|
||
|
49 3S -0.00123 0.13829 -0.00488 0.00000 0.00000
|
||
|
50 4S -0.00235 0.02080 0.04134 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00185
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00185 0.00000
|
||
|
53 5PZ 0.00041 0.00707 -0.00102 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00430
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00430 0.00000
|
||
|
56 6PZ 0.00154 0.00557 0.00397 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.04627
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.04627 0.00000
|
||
|
59 7PZ 0.00114 -0.04818 0.02169 0.00000 0.00000
|
||
|
60 8D 0 0.00054 0.00244 -0.00009 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00009
|
||
|
62 8D-1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00113 -0.00307 -0.00165 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00010
|
||
|
67 9D-1 0.00000 0.00000 0.00000 -0.00010 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.02556 0.03488 0.06434 0.06434 0.09274
|
||
|
1 1 Be 1S -0.01170 0.03269 0.00000 0.00000 0.01091
|
||
|
2 2S 0.01436 -0.13747 0.00000 0.00000 -0.11529
|
||
|
3 3S 0.00577 -0.13789 0.00000 0.00000 -0.15607
|
||
|
4 4S -0.96720 -1.38096 0.00000 0.00000 -3.70162
|
||
|
5 5S -3.03851 1.76555 0.00000 0.00000 -5.15787
|
||
|
6 6PX 0.00000 0.00000 0.16464 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.16464 0.00000
|
||
|
8 6PZ -0.01369 -0.02667 0.00000 0.00000 0.05097
|
||
|
9 7PX 0.00000 0.00000 0.16098 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.16098 0.00000
|
||
|
11 7PZ 0.00082 0.18597 0.00000 0.00000 0.15783
|
||
|
12 8PX 0.00000 0.00000 1.11365 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 1.11365 0.00000
|
||
|
14 8PZ 0.63899 -0.18631 0.00000 0.00000 1.80606
|
||
|
15 9PX 0.00000 0.00000 -0.77025 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.77025 0.00000
|
||
|
17 9PZ 1.67423 0.54219 0.00000 0.00000 1.61945
|
||
|
18 10D 0 0.01935 -0.01543 0.00000 0.00000 0.04217
|
||
|
19 10D+1 0.00000 0.00000 0.02382 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.02382 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 -0.03648 -0.03062 0.00000 0.00000 -0.07982
|
||
|
24 11D+1 0.00000 0.00000 -0.05505 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.05505 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 -0.26176 -0.00758 0.00000 0.00000 -0.46475
|
||
|
29 12D+1 0.00000 0.00000 -0.08401 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.08401 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 -0.00700 0.01192 0.00000 0.00000 -0.02204
|
||
|
34 13F+1 0.00000 0.00000 -0.00665 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.00665 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 0.03682 -0.01617 0.00000 0.00000 0.03632
|
||
|
41 14F+1 0.00000 0.00000 0.04733 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.04733 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.01410 -0.00220 0.00000 0.00000 -0.02106
|
||
|
48 2S -0.00419 0.04442 0.00000 0.00000 -0.17090
|
||
|
49 3S 0.48850 0.41840 0.00000 0.00000 1.26111
|
||
|
50 4S 3.56516 -0.10969 0.00000 0.00000 8.74804
|
||
|
51 5PX 0.00000 0.00000 0.00263 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00263 0.00000
|
||
|
53 5PZ 0.00011 -0.00313 0.00000 0.00000 -0.00394
|
||
|
54 6PX 0.00000 0.00000 0.02308 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.02308 0.00000
|
||
|
56 6PZ -0.00234 0.03729 0.00000 0.00000 -0.03183
|
||
|
57 7PX 0.00000 0.00000 -0.19888 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 -0.19888 0.00000
|
||
|
59 7PZ 0.03744 0.20692 0.00000 0.00000 0.43148
|
||
|
60 8D 0 -0.00048 0.00075 0.00000 0.00000 -0.00483
|
||
|
61 8D+1 0.00000 0.00000 0.00300 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00300 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00195 0.02142 0.00000 0.00000 0.03401
|
||
|
66 9D+1 0.00000 0.00000 -0.00627 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 -0.00627 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.11475 0.11594 0.11594 0.12352 0.12352
|
||
|
1 1 Be 1S 0.00000 0.00000 -0.00413 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.02557 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.17224 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -1.00204 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.62783 0.00000 0.00000
|
||
|
6 6PX 0.01917 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.01917 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.02546 0.00000 0.00000
|
||
|
9 7PX -0.34538 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.34538 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.17560 0.00000 0.00000
|
||
|
12 8PX -0.45354 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.45354 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.78373 0.00000 0.00000
|
||
|
15 9PX 0.03248 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.03248 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.52919 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.01730 0.00000 0.00000
|
||
|
19 10D+1 -0.00713 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.00713 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.05811 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.05811
|
||
|
23 11D 0 0.00000 0.00000 -0.20364 0.00000 0.00000
|
||
|
24 11D+1 0.25904 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.25904 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.09790 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.09790
|
||
|
28 12D 0 0.00000 0.00000 -1.41922 0.00000 0.00000
|
||
|
29 12D+1 1.29405 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 1.29405 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 1.02853 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 1.02853
|
||
|
33 13F 0 0.00000 0.00000 0.02778 0.00000 0.00000
|
||
|
34 13F+1 -0.02261 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.02261 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 -0.00114 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00114
|
||
|
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 0.20058 0.00000 0.00000
|
||
|
41 14F+1 -0.21201 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.21201 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00317 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00317
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.02911 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.15275 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.72432 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 2.33388 0.00000 0.00000
|
||
|
51 5PX -0.00455 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 -0.00455 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 -0.00311 0.00000 0.00000
|
||
|
54 6PX 0.03483 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.03483 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.07889 0.00000 0.00000
|
||
|
57 7PX 0.93590 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.93590 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 -0.52952 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00518 0.00000 0.00000
|
||
|
61 8D+1 -0.00457 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 -0.00457 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00144 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00144
|
||
|
65 9D 0 0.00000 0.00000 -0.07159 0.00000 0.00000
|
||
|
66 9D+1 0.12909 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.12909 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 -0.00624 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00624
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.21274 0.24911 0.25755 0.25755 0.30538
|
||
|
1 1 Be 1S 0.11103 -0.00795 0.00000 0.00000 0.03896
|
||
|
2 2S -0.16166 -0.03526 0.00000 0.00000 0.00989
|
||
|
3 3S 0.40937 0.03651 0.00000 0.00000 0.41306
|
||
|
4 4S 4.86071 -7.26810 0.00000 0.00000 -1.01894
|
||
|
5 5S -0.38309 -4.50478 0.00000 0.00000 0.78684
|
||
|
6 6PX 0.00000 0.00000 -0.18782 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.18782 0.00000
|
||
|
8 6PZ -0.06280 -0.09470 0.00000 0.00000 0.15504
|
||
|
9 7PX 0.00000 0.00000 -0.61390 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.61390 0.00000
|
||
|
11 7PZ -1.45677 0.07524 0.00000 0.00000 1.30389
|
||
|
12 8PX 0.00000 0.00000 1.99072 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 1.99072 0.00000
|
||
|
14 8PZ -0.06481 5.13916 0.00000 0.00000 0.45735
|
||
|
15 9PX 0.00000 0.00000 -0.46605 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.46605 0.00000
|
||
|
17 9PZ -0.50893 1.09658 0.00000 0.00000 -0.09337
|
||
|
18 10D 0 0.06499 0.15478 0.00000 0.00000 -0.08203
|
||
|
19 10D+1 0.00000 0.00000 0.10273 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.10273 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 0.17565 -0.37112 0.00000 0.00000 -0.31810
|
||
|
24 11D+1 0.00000 0.00000 -0.39717 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.39717 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 0.10149 -1.59472 0.00000 0.00000 -0.80181
|
||
|
29 12D+1 0.00000 0.00000 -0.40961 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.40961 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 -0.04283 -0.01832 0.00000 0.00000 0.12810
|
||
|
34 13F+1 0.00000 0.00000 0.00467 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00467 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 0.07174 0.21048 0.00000 0.00000 0.27095
|
||
|
41 14F+1 0.00000 0.00000 0.30390 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.30390 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.01160 0.08531 0.00000 0.00000 0.01606
|
||
|
48 2S -0.16715 -0.01074 0.00000 0.00000 0.75424
|
||
|
49 3S -2.74156 4.53539 0.00000 0.00000 1.68920
|
||
|
50 4S -2.04960 8.99755 0.00000 0.00000 -1.11217
|
||
|
51 5PX 0.00000 0.00000 -0.01015 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 -0.01015 0.00000
|
||
|
53 5PZ 0.00863 -0.00507 0.00000 0.00000 -0.02583
|
||
|
54 6PX 0.00000 0.00000 -0.00350 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 -0.00350 0.00000
|
||
|
56 6PZ -0.19170 0.02202 0.00000 0.00000 0.30377
|
||
|
57 7PX 0.00000 0.00000 -1.50232 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 -1.50232 0.00000
|
||
|
59 7PZ -1.52355 0.05946 0.00000 0.00000 -1.67311
|
||
|
60 8D 0 -0.00237 -0.00067 0.00000 0.00000 0.02390
|
||
|
61 8D+1 0.00000 0.00000 0.00778 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00778 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.13737 -0.05506 0.00000 0.00000 -0.16943
|
||
|
66 9D+1 0.00000 0.00000 -0.09998 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 -0.09998 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.34033 0.34033 0.41371 0.41371 0.41375
|
||
|
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 -0.08309 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.08309 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 -1.77429 0.00000 0.00000 0.00000
|
||
|
10 7PY -1.77429 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.69121 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.69121 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.04005 0.00000 0.00000 0.00000
|
||
|
16 9PY -0.04005 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.05138 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.05138 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 0.00217
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.59914 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.59914 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 -0.04447
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.93384 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.93384 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 -0.01988
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 -0.10077 0.00000 0.00000 0.00000
|
||
|
35 13F-1 -0.10077 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 -0.07296
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.10260 0.00000
|
||
|
39 13F-3 0.00000 0.00000 -0.10260 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 -0.39620 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -0.39620 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 1.10240
|
||
|
45 14F+3 0.00000 0.00000 0.00000 1.04524 0.00000
|
||
|
46 14F-3 0.00000 0.00000 1.04524 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 -0.00061 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00061 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.12670 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.12670 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 2.95125 0.00000 0.00000 0.00000
|
||
|
58 7PY 2.95125 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 -0.01106 0.00000 0.00000 0.00000
|
||
|
62 8D-1 -0.01106 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01650
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.41555 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.41555 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.15479
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.41375 0.42034 0.42034 0.42517 0.52237
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 -0.00193 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.16572 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.02301 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -1.88408 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -1.12597 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00841 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00841 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.01871 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.26000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.26000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.40409 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.35787 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.35787 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 1.39159 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.03379 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.03379 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.30045 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00438 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.01322 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.01322 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00217 0.00000 0.00000 0.00000 -0.33545
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.02151 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.03967 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.03967 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.04447 0.00000 0.00000 0.00000 1.36704
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -0.67595 0.00000
|
||
|
29 12D+1 0.00000 0.00000 -0.34497 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.34497 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.01988 0.00000 0.00000 0.00000 -0.43531
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 -0.06501 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.10118 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.10118 0.00000 0.00000 0.00000
|
||
|
36 13F+2 -0.07296 0.00000 0.00000 0.00000 0.00993
|
||
|
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 1.25984 0.00000
|
||
|
41 14F+1 0.00000 0.00000 1.23395 0.00000 0.00000
|
||
|
42 14F-1 0.00000 1.23395 0.00000 0.00000 0.00000
|
||
|
43 14F+2 1.10240 0.00000 0.00000 0.00000 -0.02720
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 -0.02319 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.36299 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 1.60402 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 2.09974 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.01567 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.01567 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00211 0.00000
|
||
|
54 6PX 0.00000 0.00000 -0.04753 0.00000 0.00000
|
||
|
55 6PY 0.00000 -0.04753 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 -0.01312 0.00000
|
||
|
57 7PX 0.00000 0.00000 -0.78358 0.00000 0.00000
|
||
|
58 7PY 0.00000 -0.78358 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 -0.33776 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 -0.00055 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00845 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00845 0.00000 0.00000 0.00000
|
||
|
63 8D+2 -0.01650 0.00000 0.00000 0.00000 -0.00295
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00929 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.04144 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.04144 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.15479 0.00000 0.00000 0.00000 0.01148
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.52237 0.58675 0.67724 0.67724 0.69620
|
||
|
1 1 Be 1S 0.00000 0.04316 0.00000 0.00000 0.09536
|
||
|
2 2S 0.00000 -0.54887 0.00000 0.00000 -1.16967
|
||
|
3 3S 0.00000 -1.18881 0.00000 0.00000 -2.13422
|
||
|
4 4S 0.00000 4.50323 0.00000 0.00000 -6.19441
|
||
|
5 5S 0.00000 1.47246 0.00000 0.00000 -1.97289
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.15427 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.15427 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.17311 0.00000 0.00000 0.26110
|
||
|
9 7PX 0.00000 0.00000 0.00000 -1.32706 0.00000
|
||
|
10 7PY 0.00000 0.00000 -1.32706 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.52371 0.00000 0.00000 0.59043
|
||
|
12 8PX 0.00000 0.00000 0.00000 -1.48224 0.00000
|
||
|
13 8PY 0.00000 0.00000 -1.48224 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -3.69935 0.00000 0.00000 3.07070
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.16982 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.16982 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.32057 0.00000 0.00000 0.60758
|
||
|
18 10D 0 0.00000 -0.19052 0.00000 0.00000 0.32401
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.34339 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.34339 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 -0.33545 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 1.99245 0.00000 0.00000 -0.16146
|
||
|
24 11D+1 0.00000 0.00000 0.00000 2.41851 0.00000
|
||
|
25 11D-1 0.00000 0.00000 2.41851 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 1.36704 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 1.28689 0.00000 0.00000 -0.49469
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.57815 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.57815 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 -0.43531 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.20806 0.00000 0.00000 -0.26370
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.11454 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -0.11454 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00993 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 -1.02803 0.00000 0.00000 -0.16233
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.94475 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.94475 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 -0.02720 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.14018 0.00000 0.00000 0.02286
|
||
|
48 2S 0.00000 -0.67305 0.00000 0.00000 -1.81922
|
||
|
49 3S 0.00000 -3.60879 0.00000 0.00000 7.76305
|
||
|
50 4S 0.00000 -3.13849 0.00000 0.00000 5.08285
|
||
|
51 5PX 0.00000 0.00000 0.00000 -0.02575 0.00000
|
||
|
52 5PY 0.00000 0.00000 -0.02575 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.01854 0.00000 0.00000 -0.01664
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.17107 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.17107 0.00000 0.00000
|
||
|
56 6PZ 0.00000 -0.36987 0.00000 0.00000 -0.44038
|
||
|
57 7PX 0.00000 0.00000 0.00000 3.35338 0.00000
|
||
|
58 7PY 0.00000 0.00000 3.35338 0.00000 0.00000
|
||
|
59 7PZ 0.00000 2.58675 0.00000 0.00000 3.07954
|
||
|
60 8D 0 0.00000 -0.00687 0.00000 0.00000 -0.03606
|
||
|
61 8D+1 0.00000 0.00000 0.00000 -0.01472 0.00000
|
||
|
62 8D-1 0.00000 0.00000 -0.01472 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 -0.00295 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.37536 0.00000 0.00000 0.29216
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.42866 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.42866 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.01148 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.89984 0.93513 0.95045 0.95045 1.05877
|
||
|
1 1 Be 1S 0.04298 0.12624 0.00000 0.00000 0.00000
|
||
|
2 2S -0.92856 -1.04658 0.00000 0.00000 0.00000
|
||
|
3 3S -1.55399 -2.23055 0.00000 0.00000 0.00000
|
||
|
4 4S -1.21775 -1.91304 0.00000 0.00000 0.00000
|
||
|
5 5S 0.53793 0.30964 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.80257 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.80257 0.00000 0.00000
|
||
|
8 6PZ -0.59927 -0.36147 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 3.04542 0.00000
|
||
|
10 7PY 0.00000 0.00000 3.04542 0.00000 0.00000
|
||
|
11 7PZ 1.96123 3.38392 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.05339 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.05339 0.00000 0.00000
|
||
|
14 8PZ -0.40767 -0.01633 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.10322 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.10322 0.00000 0.00000
|
||
|
17 9PZ 0.03284 0.11802 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.65800 -0.20402 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.35417 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.35417 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.07722
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.90810 -1.44848 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -1.11874 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -1.11874 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.78355
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00121 -0.10022 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.47661 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.47661 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.01939
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.24313 0.19954 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.44670 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.44670 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.04917
|
||
|
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 -0.60853 0.53606 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.16180 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.16180 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.60267
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.09768 -0.02677 0.00000 0.00000 0.00000
|
||
|
48 2S -0.57987 2.61533 0.00000 0.00000 0.00000
|
||
|
49 3S 3.31349 2.94390 0.00000 0.00000 0.00000
|
||
|
50 4S -0.25807 0.30618 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.03182 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.03182 0.00000 0.00000
|
||
|
53 5PZ -0.03783 -0.03226 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 -0.29880 0.00000
|
||
|
55 6PY 0.00000 0.00000 -0.29880 0.00000 0.00000
|
||
|
56 6PZ 0.93402 0.64932 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 -2.47417 0.00000
|
||
|
58 7PY 0.00000 0.00000 -2.47417 0.00000 0.00000
|
||
|
59 7PZ 1.47545 0.93579 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.06154 -0.00615 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.01925 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.01925 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 -0.08073
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.03238 0.74309 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 -1.59671 0.00000
|
||
|
67 9D-1 0.00000 0.00000 -1.59671 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 1.48122
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.05877 1.11210 1.11210 1.24316 1.42266
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.13748 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.61800 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 1.72358 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -1.65102 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -0.07395 0.00000
|
||
|
6 6PX 0.00000 0.00000 1.06624 0.00000 0.00000
|
||
|
7 6PY 0.00000 1.06624 0.00000 0.00000 -0.30139
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.27817 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.60566 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.60566 0.00000 0.00000 -1.88518
|
||
|
11 7PZ 0.00000 0.00000 0.00000 3.16117 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.50938 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.50938 0.00000 0.00000 -0.59825
|
||
|
14 8PZ 0.00000 0.00000 0.00000 1.31433 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.11191 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.11191 0.00000 0.00000 0.04576
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.04929 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.32392 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.13664 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.13664 0.00000 0.00000 -0.12272
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.07722 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -3.22552 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.10260 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.10260 0.00000 0.00000 1.78972
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.78355 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -0.71459 0.00000
|
||
|
29 12D+1 0.00000 0.00000 -0.02632 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.02632 0.00000 0.00000 0.35103
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 -0.01939 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.38332 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.20490 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.20490 0.00000 0.00000 0.44046
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.04917 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 0.84737 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.39280 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.39280 0.00000 0.00000 -0.69610
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.60267 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.05773 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 4.00060 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.56018 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.30662 0.00000
|
||
|
51 5PX 0.00000 0.00000 -0.03719 0.00000 0.00000
|
||
|
52 5PY 0.00000 -0.03719 0.00000 0.00000 -0.06583
|
||
|
53 5PZ 0.00000 0.00000 0.00000 -0.02302 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.50730 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.50730 0.00000 0.00000 1.04587
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.95011 0.00000
|
||
|
57 7PX 0.00000 0.00000 -0.46049 0.00000 0.00000
|
||
|
58 7PY 0.00000 -0.46049 0.00000 0.00000 2.21543
|
||
|
59 7PZ 0.00000 0.00000 0.00000 -3.23191 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.09207 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.03995 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.03995 0.00000 0.00000 -0.07247
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 -0.08073 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 -1.92821 0.00000
|
||
|
66 9D+1 0.00000 0.00000 -0.91509 0.00000 0.00000
|
||
|
67 9D-1 0.00000 -0.91509 0.00000 0.00000 1.44065
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 1.48122 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.42266 1.42742 1.42742 1.45107 1.45107
|
||
|
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 -0.30139 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 -1.88518 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 -0.59825 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.04576 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 -0.12272 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 1.85688 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 1.85688 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 1.78972 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 -1.50863 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -1.50863 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.35103 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 0.24318 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.24318 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.44046 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 0.00169 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00169 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 1.13563
|
||
|
39 13F-3 0.00000 0.00000 0.00000 1.13563 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 -0.69610 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 0.02455 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.02455 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.45569
|
||
|
46 14F-3 0.00000 0.00000 0.00000 -0.45569 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX -0.06583 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 1.04587 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 2.21543 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 -0.07247 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00821 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00821 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 1.44065 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.05304 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.05304 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.46586 1.51780 1.51780 1.51840 1.51840
|
||
|
1 1 Be 1S -0.11627 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00839 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.86651 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 1.75675 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.25034 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.09436
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.09436 0.00000
|
||
|
8 6PZ -0.33023 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.39993
|
||
|
10 7PY 0.00000 0.00000 0.00000 -1.39993 0.00000
|
||
|
11 7PZ -0.76288 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.65130
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.65130 0.00000
|
||
|
14 8PZ -0.97549 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.05927
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.05927 0.00000
|
||
|
17 9PZ -0.08905 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -1.40578 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -1.84097
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -1.84097 0.00000
|
||
|
21 10D+2 0.00000 0.05898 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.05898 0.00000 0.00000
|
||
|
23 11D 0 1.85686 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 2.74551
|
||
|
25 11D-1 0.00000 0.00000 0.00000 2.74551 0.00000
|
||
|
26 11D+2 0.00000 -0.32731 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.32731 0.00000 0.00000
|
||
|
28 12D 0 0.17565 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.21389
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.21389 0.00000
|
||
|
31 12D+2 0.00000 -0.00283 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 -0.00283 0.00000 0.00000
|
||
|
33 13F 0 -0.75705 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.61939
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.61939 0.00000
|
||
|
36 13F+2 0.00000 1.23643 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 1.23643 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 -0.09577 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.40721
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.40721 0.00000
|
||
|
43 14F+2 0.00000 -0.24353 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 -0.24353 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.05983 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S -0.88774 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S -1.83935 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S -0.89551 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.02682
|
||
|
52 5PY 0.00000 0.00000 0.00000 -0.02682 0.00000
|
||
|
53 5PZ 0.00894 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.73356
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.73356 0.00000
|
||
|
56 6PZ -0.44867 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 1.94549
|
||
|
58 7PY 0.00000 0.00000 0.00000 1.94549 0.00000
|
||
|
59 7PZ 0.14945 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.04987 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.02062
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.02062 0.00000
|
||
|
63 8D+2 0.00000 -0.01225 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 -0.01225 0.00000 0.00000
|
||
|
65 9D 0 -0.29254 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.49069
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.49069 0.00000
|
||
|
68 9D+2 0.00000 0.56295 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.56295 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.69655 1.93963 1.93963 2.18131 3.22315
|
||
|
1 1 Be 1S 0.15262 0.00000 0.00000 -0.08241 0.20343
|
||
|
2 2S -0.24047 0.00000 0.00000 0.92595 0.67768
|
||
|
3 3S 0.40734 0.00000 0.00000 4.38053 -0.55884
|
||
|
4 4S 3.20152 0.00000 0.00000 0.36369 1.26048
|
||
|
5 5S 1.31496 0.00000 0.00000 -0.09492 0.49638
|
||
|
6 6PX 0.00000 -0.42952 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.42952 0.00000 0.00000
|
||
|
8 6PZ 0.30268 0.00000 0.00000 -1.98024 0.41281
|
||
|
9 7PX 0.00000 -2.44439 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -2.44439 0.00000 0.00000
|
||
|
11 7PZ 1.74361 0.00000 0.00000 -0.07463 0.53282
|
||
|
12 8PX 0.00000 0.04992 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.04992 0.00000 0.00000
|
||
|
14 8PZ -2.10437 0.00000 0.00000 0.39220 -0.85313
|
||
|
15 9PX 0.00000 -0.05372 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.05372 0.00000 0.00000
|
||
|
17 9PZ -0.31787 0.00000 0.00000 -0.03540 -0.11052
|
||
|
18 10D 0 -1.49673 0.00000 0.00000 1.79083 -0.01916
|
||
|
19 10D+1 0.00000 1.23128 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 1.23128 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 -0.50129 0.00000 0.00000 -2.08711 -0.66090
|
||
|
24 11D+1 0.00000 1.30172 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 1.30172 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 0.38477 0.00000 0.00000 -0.20757 0.12895
|
||
|
29 12D+1 0.00000 0.15594 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.15594 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 1.53413 0.00000 0.00000 0.20324 -0.08455
|
||
|
34 13F+1 0.00000 -1.63194 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -1.63194 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 -0.17472 0.00000 0.00000 0.49086 0.36898
|
||
|
41 14F+1 0.00000 0.03989 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.03989 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.11047 0.00000 0.00000 -0.23533 -1.67486
|
||
|
48 2S 4.51649 0.00000 0.00000 0.38986 3.57098
|
||
|
49 3S -4.50632 0.00000 0.00000 -3.26176 -2.69942
|
||
|
50 4S -2.89370 0.00000 0.00000 -0.13909 -1.10395
|
||
|
51 5PX 0.00000 -0.11403 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 -0.11403 0.00000 0.00000
|
||
|
53 5PZ 0.03201 0.00000 0.00000 0.11494 0.09028
|
||
|
54 6PX 0.00000 2.66420 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 2.66420 0.00000 0.00000
|
||
|
56 6PZ 0.65283 0.00000 0.00000 -2.44523 0.56541
|
||
|
57 7PX 0.00000 1.33381 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 1.33381 0.00000 0.00000
|
||
|
59 7PZ -1.48722 0.00000 0.00000 -2.72634 -0.90416
|
||
|
60 8D 0 0.09247 0.00000 0.00000 0.06183 -0.23511
|
||
|
61 8D+1 0.00000 0.04579 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.04579 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.75010 0.00000 0.00000 -1.81536 0.14576
|
||
|
66 9D+1 0.00000 1.78477 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 1.78477 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.04516 4.04516 4.27287 4.27287 4.47972
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.00127
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -1.14032
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.07981
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.94242
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.36553
|
||
|
6 6PX 0.00000 0.00000 -0.10754 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.10754 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.67652
|
||
|
9 7PX 0.00000 0.00000 0.62175 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.62175 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 1.66346
|
||
|
12 8PX 0.00000 0.00000 0.33193 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.33193 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.57097
|
||
|
15 9PX 0.00000 0.00000 -0.03494 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.03494 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.08863
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -1.01747
|
||
|
19 10D+1 0.00000 0.00000 0.65491 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.65491 0.00000
|
||
|
21 10D+2 -0.14263 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.14263 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.57243
|
||
|
24 11D+1 0.00000 0.00000 -0.83210 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.83210 0.00000
|
||
|
26 11D+2 0.27669 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.27669 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.05196
|
||
|
29 12D+1 0.00000 0.00000 -0.15849 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.15849 0.00000
|
||
|
31 12D+2 0.01474 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.01474 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.60257
|
||
|
34 13F+1 0.00000 0.00000 -0.32150 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.32150 0.00000
|
||
|
36 13F+2 0.08876 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.08876 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.02997
|
||
|
41 14F+1 0.00000 0.00000 0.24807 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.24807 0.00000
|
||
|
43 14F+2 -0.21455 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 -0.21455 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.37128
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 3.31501
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.91319
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.84723
|
||
|
51 5PX 0.00000 0.00000 0.21124 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.21124 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.69501
|
||
|
54 6PX 0.00000 0.00000 0.06249 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.06249 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.63254
|
||
|
57 7PX 0.00000 0.00000 -0.99255 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 -0.99255 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.55082
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 1.12755
|
||
|
61 8D+1 0.00000 0.00000 1.20908 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 1.20908 0.00000
|
||
|
63 8D+2 1.13902 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 1.13902 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.72836
|
||
|
66 9D+1 0.00000 0.00000 -0.61745 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 -0.61745 0.00000
|
||
|
68 9D+2 -0.58951 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 -0.58951 0.00000 0.00000 0.00000
|
||
|
66 67 68 69
|
||
|
V V V V
|
||
|
Eigenvalues -- 4.52031 4.52031 4.71103 6.26213
|
||
|
1 1 Be 1S 0.00000 0.00000 0.25192 -2.47501
|
||
|
2 2S 0.00000 0.00000 0.94983 -14.84659
|
||
|
3 3S 0.00000 0.00000 -1.88880 -1.26409
|
||
|
4 4S 0.00000 0.00000 -0.60199 -3.29198
|
||
|
5 5S 0.00000 0.00000 0.07766 -1.33445
|
||
|
6 6PX 0.00000 -0.14772 0.00000 0.00000
|
||
|
7 6PY -0.14772 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.94055 0.55820
|
||
|
9 7PX 0.00000 -1.33359 0.00000 0.00000
|
||
|
10 7PY -1.33359 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.16306 10.09788
|
||
|
12 8PX 0.00000 -0.01573 0.00000 0.00000
|
||
|
13 8PY -0.01573 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.15298 2.07846
|
||
|
15 9PX 0.00000 -0.02206 0.00000 0.00000
|
||
|
16 9PY -0.02206 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.01902 0.35598
|
||
|
18 10D 0 0.00000 0.00000 -0.25507 -0.94203
|
||
|
19 10D+1 0.00000 0.23662 0.00000 0.00000
|
||
|
20 10D-1 0.23662 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 0.00000 0.00000 0.34602 -3.39951
|
||
|
24 11D+1 0.00000 1.04796 0.00000 0.00000
|
||
|
25 11D-1 1.04796 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 0.00000 0.00000 -0.11721 -0.35156
|
||
|
29 12D+1 0.00000 0.08601 0.00000 0.00000
|
||
|
30 12D-1 0.08601 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 0.00000 0.00000 -0.35321 1.25817
|
||
|
34 13F+1 0.00000 -0.47761 0.00000 0.00000
|
||
|
35 13F-1 -0.47761 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 0.00000 0.00000 0.04725 -0.00230
|
||
|
41 14F+1 0.00000 -0.23569 0.00000 0.00000
|
||
|
42 14F-1 -0.23569 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.47363 -0.48526
|
||
|
48 2S 0.00000 0.00000 0.53755 6.54024
|
||
|
49 3S 0.00000 0.00000 0.61276 15.25415
|
||
|
50 4S 0.00000 0.00000 0.04943 3.01448
|
||
|
51 5PX 0.00000 -1.44606 0.00000 0.00000
|
||
|
52 5PY -1.44606 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 -1.32292 -0.25428
|
||
|
54 6PX 0.00000 2.01917 0.00000 0.00000
|
||
|
55 6PY 2.01917 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 1.92517 3.06775
|
||
|
57 7PX 0.00000 0.72014 0.00000 0.00000
|
||
|
58 7PY 0.72014 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 -0.09482 5.40329
|
||
|
60 8D 0 0.00000 0.00000 0.56960 0.18213
|
||
|
61 8D+1 0.00000 0.20716 0.00000 0.00000
|
||
|
62 8D-1 0.20716 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.44164 0.18753
|
||
|
66 9D+1 0.00000 0.75401 0.00000 0.00000
|
||
|
67 9D-1 0.75401 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 1.01316
|
||
|
2 2S -0.09932 0.27045
|
||
|
3 3S -0.01954 0.11134 0.04630
|
||
|
4 4S -0.02123 0.08473 0.03496 0.04334
|
||
|
5 5S 0.00375 -0.01088 -0.00447 -0.00470 0.00054
|
||
|
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 -0.00580 0.03279 0.01338 0.04061 -0.00365
|
||
|
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 -0.02613 0.08504 0.03469 0.07757 -0.00734
|
||
|
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 -0.02474 0.07344 0.03014 0.03970 -0.00424
|
||
|
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 -0.00137 0.00288 0.00118 0.00115 -0.00014
|
||
|
18 10D 0 -0.00546 0.01246 0.00513 0.00105 -0.00028
|
||
|
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 -0.00115 0.00904 0.00379 0.00056 -0.00019
|
||
|
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 0.00096 -0.00116 -0.00047 0.00007 0.00001
|
||
|
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 0.00073 -0.00238 -0.00100 0.00062 -0.00001
|
||
|
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 -0.00155 0.00322 0.00132 0.00072 -0.00011
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.01433 0.03883 0.01617 -0.00960 0.00012
|
||
|
48 2S -0.02270 0.06118 0.02546 -0.01396 0.00009
|
||
|
49 3S -0.01748 0.04466 0.01848 -0.00004 -0.00072
|
||
|
50 4S -0.01009 0.02340 0.00959 0.00873 -0.00105
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ -0.00033 0.00197 0.00083 -0.00016 -0.00002
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00034 0.00343 0.00145 0.00087 -0.00012
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00428 -0.00765 -0.00317 0.00417 -0.00020
|
||
|
60 8D 0 0.00025 0.00078 0.00034 0.00000 -0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00170 -0.00170 -0.00068 -0.00036 0.00006
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.05893
|
||
|
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 0.10262 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 0.03916 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 0.00081 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00365 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 -0.00304 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 0.00064 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 0.00219 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 2 H 1S 0.00000 0.00000 -0.03476 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 -0.05267 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -0.02002 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00540 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 -0.00118 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.01097 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 -0.00035 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.18182
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.07392 0.00000 0.00000 0.03660
|
||
|
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 0.00168 0.00000 0.00000 0.00104 0.00000
|
||
|
18 10D 0 -0.00475 0.00000 0.00000 0.00054 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
|
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00000
|
||
|
47 2 H 1S 0.00000 0.03394
|
||
|
48 2S 0.00000 0.05197 0.07959
|
||
|
49 3S 0.00000 0.02469 0.03792 0.01915
|
||
|
50 4S 0.00000 0.00151 0.00248 0.00268 0.00215
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00130 0.00200 0.00098 0.00010
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00078 0.00121 0.00075 0.00028
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 -0.00965 -0.01474 -0.00677 -0.00011
|
||
|
60 8D 0 0.00000 0.00044 0.00067 0.00034 0.00005
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 -0.00046 -0.00071 -0.00042 -0.00013
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00000
|
||
|
52 5PY 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00005
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 -0.00036 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 6PZ 0.00005
|
||
|
57 7PX 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000
|
||
|
59 7PZ -0.00018 0.00000 0.00000 0.00279
|
||
|
60 8D 0 0.00001 0.00000 0.00000 -0.00012 0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00002 0.00000 0.00000 0.00011 -0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 8D+1 0.00000
|
||
|
62 8D-1 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69
|
||
|
66 9D+1 0.00000
|
||
|
67 9D-1 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 0.99722
|
||
|
2 2S -0.04930 0.11355
|
||
|
3 3S 0.00102 0.04686 0.01980
|
||
|
4 4S 0.00503 0.00235 0.00110 0.00009
|
||
|
5 5S 0.00092 -0.00201 -0.00083 -0.00004 0.00004
|
||
|
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 0.01944 -0.04640 -0.01916 -0.00097 0.00082
|
||
|
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 0.02181 -0.06535 -0.02711 -0.00140 0.00116
|
||
|
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 -0.00060 -0.00229 -0.00098 -0.00006 0.00004
|
||
|
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 -0.00067 0.00071 0.00028 0.00001 -0.00001
|
||
|
18 10D 0 -0.00496 0.01089 0.00449 0.00022 -0.00019
|
||
|
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 -0.00092 0.00833 0.00350 0.00019 -0.00015
|
||
|
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 0.00102 -0.00134 -0.00054 -0.00002 0.00002
|
||
|
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 0.00116 -0.00371 -0.00154 -0.00008 0.00007
|
||
|
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 -0.00114 0.00192 0.00078 0.00004 -0.00003
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.02092 0.05951 0.02467 0.00126 -0.00105
|
||
|
48 2S -0.03235 0.09147 0.03791 0.00194 -0.00162
|
||
|
49 3S -0.01810 0.04660 0.01928 0.00098 -0.00082
|
||
|
50 4S -0.00487 0.00703 0.00286 0.00013 -0.00012
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ -0.00046 0.00238 0.00099 0.00005 -0.00004
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00084 0.00186 0.00081 0.00005 -0.00003
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00702 -0.01624 -0.00670 -0.00034 0.00029
|
||
|
60 8D 0 0.00024 0.00082 0.00035 0.00002 -0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00149 -0.00104 -0.00041 -0.00002 0.00002
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.01896
|
||
|
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 0.02671 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 0.00094 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.00029 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00445 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 -0.00340 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 0.00055 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 0.00152 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 -0.00078 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.02432 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 -0.03738 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -0.01904 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 -0.00287 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 -0.00097 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 -0.00076 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00664 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 -0.00033 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00043 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.03766
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00133 0.00000 0.00000 0.00005
|
||
|
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 -0.00041 0.00000 0.00000 -0.00001 0.00000
|
||
|
18 10D 0 -0.00626 0.00000 0.00000 -0.00022 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 -0.00481 0.00000 0.00000 -0.00017 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 0.00077 0.00000 0.00000 0.00003 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 0.00214 0.00000 0.00000 0.00008 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 -0.00110 0.00000 0.00000 -0.00004 0.00000
|
||
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|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00000
|
||
|
47 2 H 1S 0.00000 0.03122
|
||
|
48 2S 0.00000 0.04798 0.07374
|
||
|
49 3S 0.00000 0.02443 0.03755 0.01913
|
||
|
50 4S 0.00000 0.00367 0.00565 0.00288 0.00044
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00125 0.00192 0.00098 0.00015
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00098 0.00151 0.00077 0.00011
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 -0.00851 -0.01308 -0.00666 -0.00100
|
||
|
60 8D 0 0.00000 0.00043 0.00066 0.00034 0.00005
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 -0.00054 -0.00083 -0.00043 -0.00007
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00000
|
||
|
52 5PY 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00005
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 -0.00034 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 6PZ 0.00003
|
||
|
57 7PX 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000
|
||
|
59 7PZ -0.00027 0.00000 0.00000 0.00232
|
||
|
60 8D 0 0.00001 0.00000 0.00000 -0.00012 0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00002 0.00000 0.00000 0.00015 -0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 8D+1 0.00000
|
||
|
62 8D-1 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69
|
||
|
66 9D+1 0.00000
|
||
|
67 9D-1 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 2.01037
|
||
|
2 2S -0.00850 0.38400
|
||
|
3 3S -0.00798 0.12516 0.06611
|
||
|
4 4S -0.00217 0.07547 0.02141 0.04342
|
||
|
5 5S 0.00031 -0.00739 -0.00177 -0.00402 0.00057
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.00026 0.02089 0.00652 -0.00134 -0.00009
|
||
|
48 2S -0.00449 0.07286 0.02480 -0.00488 -0.00039
|
||
|
49 3S -0.00459 0.06473 0.02017 0.00068 -0.00082
|
||
|
50 4S -0.00114 0.01867 0.00462 0.00755 -0.00107
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ -0.00001 0.00036 0.00026 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00021 0.00140 0.00102 0.00011 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00224 -0.01358 -0.00613 0.00136 0.00001
|
||
|
60 8D 0 0.00003 0.00002 0.00008 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00094 -0.00030 -0.00046 -0.00002 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.07789
|
||
|
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 0.08234 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 0.01037 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 0.00003 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.01262 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.03479 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00921 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00050 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00031 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 -0.00039 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00014 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.21948
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.05386 0.00000 0.00000 0.03665
|
||
|
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 0.00027 0.00000 0.00000 0.00057 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.03053 0.00000 0.00000 0.00229 0.00000
|
||
|
48 2S 0.08355 0.00000 0.00000 0.00764 0.00000
|
||
|
49 3S 0.02964 0.00000 0.00000 0.00158 0.00000
|
||
|
50 4S -0.00115 0.00000 0.00000 -0.00240 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00024 0.00000 0.00000 -0.00001 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00009 0.00000 0.00000 0.00007 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00407 0.00000 0.00000 0.00188 0.00000
|
||
|
60 8D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00000
|
||
|
52 5PY 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00010
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 -0.00013 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 6PZ 0.00008
|
||
|
57 7PX 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000
|
||
|
59 7PZ -0.00027 0.00000 0.00000 0.00512
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 8D+1 0.00000
|
||
|
62 8D-1 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69
|
||
|
66 9D+1 0.00000
|
||
|
67 9D-1 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Be 1S 1.98495 0.99290 0.99205 0.00085
|
||
|
2 2S 0.73379 0.50008 0.23371 0.26637
|
||
|
3 3S 0.25379 0.16976 0.08403 0.08573
|
||
|
4 4S 0.13756 0.13244 0.00512 0.12731
|
||
|
5 5S -0.01466 -0.01226 -0.00240 -0.00986
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.22767 0.16678 0.06089 0.10589
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.50302 0.38618 0.11684 0.26934
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.11247 0.10954 0.00293 0.10661
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00056 0.00085 -0.00029 0.00113
|
||
|
18 10D 0 0.01662 0.00821 0.00841 -0.00020
|
||
|
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 0.01465 0.00727 0.00738 -0.00011
|
||
|
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 -0.00101 -0.00051 -0.00050 -0.00001
|
||
|
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 0.00385 0.00201 0.00184 0.00017
|
||
|
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 -0.00120 -0.00053 -0.00066 0.00013
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.23507 0.12199 0.11308 0.00892
|
||
|
48 2S 0.51455 0.26390 0.25065 0.01325
|
||
|
49 3S 0.24292 0.12127 0.12164 -0.00037
|
||
|
50 4S 0.03518 0.02431 0.01088 0.01343
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00146 0.00073 0.00073 0.00001
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00307 0.00170 0.00137 0.00033
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ -0.00486 0.00326 -0.00812 0.01138
|
||
|
60 8D 0 0.00025 0.00012 0.00012 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00031 0.00000 0.00031 -0.00031
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Be 3.520469 0.451585
|
||
|
2 H 0.451585 0.576361
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Be 0.920783 0.032579
|
||
|
2 H 0.032579 0.014059
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Be 0.027946 0.953362
|
||
|
2 H -0.027946 0.046638
|
||
|
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>= 23.3825
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.2863 Tot= 0.2863
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -6.5680 YY= -6.5680 ZZ= -11.3753
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.6024 YY= 1.6024 ZZ= -3.2049
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6581 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -1.0415 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -1.0415 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -12.2755 YYYY= -12.2755 ZZZZ= -43.9224 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -4.0918 XXZZ= -9.1226 YYZZ= -9.1226
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 1.575157976226D+00 E-N=-3.792896610424D+01 KE= 1.514520218643D+01
|
||
|
Symmetry A1 KE= 1.514520218643D+01
|
||
|
Symmetry A2 KE=-3.225231672392D-52
|
||
|
Symmetry B1 KE= 0.000000000000D+00
|
||
|
Symmetry B2 KE= 0.000000000000D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -4.715657 6.772804
|
||
|
2 O -0.483486 0.561952
|
||
|
3 O -0.310207 0.475692
|
||
|
4 V 0.018871 0.047662
|
||
|
5 V 0.018871 0.047662
|
||
|
6 V 0.025560 0.028660
|
||
|
7 V 0.034877 0.057795
|
||
|
8 V 0.064339 0.206444
|
||
|
9 V 0.064339 0.206444
|
||
|
10 V 0.092738 0.108669
|
||
|
11 V 0.114747 0.123100
|
||
|
12 V 0.115938 0.123100
|
||
|
13 V 0.115938 0.133436
|
||
|
14 V 0.123519 0.134579
|
||
|
15 V 0.123519 0.134579
|
||
|
16 V 0.212737 0.389984
|
||
|
17 V 0.249108 0.319579
|
||
|
18 V 0.257549 0.461074
|
||
|
19 V 0.257549 0.461074
|
||
|
20 V 0.305384 0.462782
|
||
|
21 V 0.340335 0.432236
|
||
|
22 V 0.340335 0.432236
|
||
|
23 V 0.413712 0.438715
|
||
|
24 V 0.413712 0.438715
|
||
|
25 V 0.413747 0.432584
|
||
|
26 V 0.413747 0.432584
|
||
|
27 V 0.420341 0.449060
|
||
|
28 V 0.420341 0.449060
|
||
|
29 V 0.425166 0.459226
|
||
|
30 V 0.522366 0.621939
|
||
|
31 V 0.522366 0.621939
|
||
|
32 V 0.586749 0.851310
|
||
|
33 V 0.677239 0.806528
|
||
|
34 V 0.677239 0.806528
|
||
|
35 V 0.696199 1.081623
|
||
|
36 V 0.899843 1.411129
|
||
|
37 V 0.935126 1.378470
|
||
|
38 V 0.950455 1.364522
|
||
|
39 V 0.950455 1.364522
|
||
|
40 V 1.058773 1.090181
|
||
|
41 V 1.058773 1.090181
|
||
|
42 V 1.112100 1.619360
|
||
|
43 V 1.112100 1.619360
|
||
|
44 V 1.243162 1.555786
|
||
|
45 V 1.422656 1.604357
|
||
|
46 V 1.422656 1.604357
|
||
|
47 V 1.427423 1.762573
|
||
|
48 V 1.427423 1.762573
|
||
|
49 V 1.451074 1.636301
|
||
|
50 V 1.451074 1.636301
|
||
|
51 V 1.465860 1.828856
|
||
|
52 V 1.517802 1.690967
|
||
|
53 V 1.517802 1.690967
|
||
|
54 V 1.518399 1.819105
|
||
|
55 V 1.518399 1.819105
|
||
|
56 V 1.696554 2.115965
|
||
|
57 V 1.939633 2.176611
|
||
|
58 V 1.939633 2.176611
|
||
|
59 V 2.181312 3.193387
|
||
|
60 V 3.223148 4.496261
|
||
|
61 V 4.045159 4.250294
|
||
|
62 V 4.045159 4.250294
|
||
|
63 V 4.272867 4.548867
|
||
|
64 V 4.272867 4.548867
|
||
|
65 V 4.479719 5.035009
|
||
|
66 V 4.520312 4.999930
|
||
|
67 V 4.520312 4.999930
|
||
|
68 V 4.711030 5.402429
|
||
|
69 V 6.262128 14.577102
|
||
|
Total kinetic energy from orbitals= 1.562089404427D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Be(9) 0.27207 -170.97021 -61.00642 -57.02952
|
||
|
2 H(1) 0.01489 66.55594 23.74881 22.20067
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom -0.058524 -0.058524 0.117048
|
||
|
2 Atom -0.011474 -0.011474 0.022948
|
||
|
--------------------------------------------------------
|
||
|
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 -0.0585 4.390 1.566 1.464 1.0000 0.0000 0.0000
|
||
|
1 Be(9) Bbb -0.0585 4.390 1.566 1.464 0.0000 1.0000 0.0000
|
||
|
Bcc 0.1170 -8.780 -3.133 -2.929 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa -0.0115 -6.122 -2.184 -2.042 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb -0.0115 -6.122 -2.184 -2.042 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0229 12.244 4.369 4.084 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Thu Apr 4 19:49:10 2019, MaxMem= 13421772800 cpu: 8.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Be1H1(2)\LOOS\04-Apr-
|
||
|
2019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34
|
||
|
380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1523901\MP2=-15.185
|
||
|
9723\MP3=-15.19283\PUHF=-15.1523901\PMP2-0=-15.1859723\MP4SDQ=-15.1947
|
||
|
158\CCSD=-15.1958925\CCSD(T)=-15.1964479\RMSD=5.321e-09\PG=C*V [C*(H1B
|
||
|
e1)]\\@
|
||
|
|
||
|
|
||
|
TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND,
|
||
|
ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND
|
||
|
PERFECTION WERE ONCE THOUGHT TO LIE.
|
||
|
|
||
|
-- THE PSYCHOLOGY OF COMPUTER PROGRAMMING
|
||
|
GERALD M. WEINBERG
|
||
|
Job cpu time: 0 days 0 hours 9 minutes 10.3 seconds.
|
||
|
File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Thu Apr 4 19:49:10 2019.
|