784 lines
40 KiB
Plaintext
784 lines
40 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Be.inp
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Output=Be.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2289.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2290.
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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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27-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ 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=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 12:42:44 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Be
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 9
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AtmWgt= 9.0121825
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 5.2880000
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NMagM= -1.1779000
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AtZNuc= 4.0000000
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Leave Link 101 at Wed Mar 27 12:42:44 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Be
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Framework group OH[O(Be)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 12:42:44 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 22 were deleted.
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AO basis set (Overlap normalization):
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Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.2940000000D+04 0.6808458737D-03
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0.4412000000D+03 0.5242960077D-02
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0.1005000000D+03 0.2663953212D-01
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0.2843000000D+02 0.1001463950D+00
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0.9169000000D+01 0.2701437812D+00
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0.3196000000D+01 0.4529540905D+00
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0.1159000000D+01 0.2973339273D+00
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Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2940000000D+04 0.5041655189D-05
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0.1005000000D+03 0.1593778144D-03
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0.2843000000D+02 -0.1778962862D-02
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0.9169000000D+01 -0.7234511580D-02
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0.3196000000D+01 -0.7688272080D-01
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0.1159000000D+01 -0.1622588292D+00
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0.1811000000D+00 0.1094969306D+01
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.5890000000D-01 0.1000000000D+01
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Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
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0.3619000000D+01 0.4556067900D-01
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0.7110000000D+00 0.2650676513D+00
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0.1951000000D+00 0.8035964108D+00
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Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.6018000000D-01 0.1000000000D+01
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Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
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0.2380000000D+00 0.1000000000D+01
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There are 6 symmetry adapted cartesian basis functions of AG symmetry.
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There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 5 symmetry adapted basis functions of AG symmetry.
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There are 1 symmetry adapted basis functions of B1G symmetry.
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There are 1 symmetry adapted basis functions of B2G symmetry.
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There are 1 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 2 symmetry adapted basis functions of B1U symmetry.
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There are 2 symmetry adapted basis functions of B2U symmetry.
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There are 2 symmetry adapted basis functions of B3U symmetry.
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14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
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2 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 12:42:44 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 14 RedAO= T EigKep= 5.16D-01 NBF= 5 1 1 1 0 2 2 2
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NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
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Leave Link 302 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -14.5112542818597
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G)
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Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG)
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(EG) (T2G) (T2G) (T2G)
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The electronic state of the initial guess is 1-A1G.
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Leave Link 401 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.2
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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=855092.
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IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
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LenX= 33530566 LenY= 33529684
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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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -14.5707900481156
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DIIS: error= 2.70D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -14.5707900481156 IErMin= 1 ErrMin= 2.70D-02
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ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.06D-03
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IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-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= 0.379 Goal= None Shift= 0.000
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GapD= 0.379 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=3.97D-03 MaxDP=2.68D-02 OVMax= 1.35D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -14.5715239008049 Delta-E= -0.000733852689 Rises=F Damp=T
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DIIS: error= 1.44D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -14.5715239008049 IErMin= 2 ErrMin= 1.44D-02
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ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-04 BMatP= 3.06D-03
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IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01
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Coeff-Com: -0.114D+01 0.214D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.974D+00 0.197D+01
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Gap= 0.367 Goal= None Shift= 0.000
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RMSDP=2.54D-03 MaxDP=1.90D-02 DE=-7.34D-04 OVMax= 2.92D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -14.5723367895134 Delta-E= -0.000812888708 Rises=F Damp=F
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DIIS: error= 1.92D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -14.5723367895134 IErMin= 3 ErrMin= 1.92D-04
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ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 8.68D-04
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IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
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Coeff-Com: 0.458D+00-0.874D+00 0.142D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.457D+00-0.873D+00 0.142D+01
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Gap= 0.367 Goal= None Shift= 0.000
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RMSDP=1.76D-04 MaxDP=1.79D-03 DE=-8.13D-04 OVMax= 9.38D-04
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Cycle 4 Pass 1 IDiag 1:
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E= -14.5723376309520 Delta-E= -0.000000841439 Rises=F Damp=F
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DIIS: error= 8.78D-07 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -14.5723376309520 IErMin= 4 ErrMin= 8.78D-07
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ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 2.49D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.164D-02 0.320D-02-0.499D-02 0.100D+01
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Coeff: -0.164D-02 0.320D-02-0.499D-02 0.100D+01
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Gap= 0.367 Goal= None Shift= 0.000
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RMSDP=1.76D-07 MaxDP=1.38D-06 DE=-8.41D-07 OVMax= 7.21D-07
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Cycle 5 Pass 1 IDiag 1:
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E= -14.5723376309538 Delta-E= -0.000000000002 Rises=F Damp=F
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DIIS: error= 3.02D-09 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -14.5723376309538 IErMin= 5 ErrMin= 3.02D-09
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ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-17 BMatP= 3.19D-12
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-4.99D-25
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Inversion failed. Reducing to 4 matrices.
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Coeff-Com: -0.805D-09 0.171D-05 0.378D-02 0.996D+00
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Coeff: -0.805D-09 0.171D-05 0.378D-02 0.996D+00
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Gap= 0.367 Goal= None Shift= 0.000
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RMSDP=4.16D-10 MaxDP=2.58D-09 DE=-1.79D-12 OVMax= 1.33D-09
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SCF Done: E(ROHF) = -14.5723376310 A.U. after 5 cycles
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NFock= 5 Conv=0.42D-09 -V/T= 2.0000
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<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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<L.S>= 0.000000000000E+00
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KE= 1.457235358115D+01 PE=-3.363429942929D+01 EE= 4.489608217189D+00
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Annihilation of the first spin contaminant:
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S**2 before annihilation 0.0000, after 0.0000
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Leave Link 502 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
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Windowed orbitals will be sorted by symmetry type.
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GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
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FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
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IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 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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<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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Range of M.O.s used for correlation: 1 14
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NBasis= 14 NAE= 2 NBE= 2 NFC= 0 NFV= 0
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NROrb= 14 NOA= 2 NOB= 2 NVA= 12 NVB= 12
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Singles contribution to E2= -0.6148569575D-26
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Leave Link 801 at Wed Mar 27 12:42:46 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 2 LenV= 33387330
|
|
LASXX= 313 LTotXX= 313 LenRXX= 313
|
|
LTotAB= 471 MaxLAS= 3360 LenRXY= 3360
|
|
NonZer= 3948 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 724569
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 2.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 2 LenV= 33387330
|
|
LASXX= 313 LTotXX= 313 LenRXX= 313
|
|
LTotAB= 330 MaxLAS= 3360 LenRXY= 3360
|
|
NonZer= 3948 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 724569
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.3928551107D-05 E2= -0.2140983089D-04
|
|
alpha-beta T2 = 0.2733158452D-01 E2= -0.2629311936D-01
|
|
beta-beta T2 = 0.3928551107D-05 E2= -0.2140983089D-04
|
|
ANorm= 0.1013577546D+01
|
|
E2 = -0.2633593902D-01 EUMP2 = -0.14598673569976D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.14572337631D+02 E(PMP2)= -0.14598673570D+02
|
|
Leave Link 804 at Wed Mar 27 12:42:46 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
|
|
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
MP4(R+Q)= 0.10796209D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 5.2028843D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0256403646
|
|
E3= -0.10081765D-01 EROMP3= -0.14608755335D+02
|
|
E4(SDQ)= -0.45261370D-02 ROMP4(SDQ)= -0.14613281472D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.25621495E-01 E(Corr)= -14.597959126
|
|
NORM(A)= 0.10128014D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 8.1311107D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0261081487
|
|
DE(Corr)= -0.35431825E-01 E(CORR)= -14.607769456 Delta=-9.81D-03
|
|
NORM(A)= 0.10133421D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 7.9513623D-02 conv= 1.00D-05.
|
|
RLE energy= 0.0123736899
|
|
DE(Corr)= -0.35648368E-01 E(CORR)= -14.607985999 Delta=-2.17D-04
|
|
NORM(A)= 0.10227129D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 2.1574619D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0324375763
|
|
DE(Corr)= -0.13898152E-01 E(CORR)= -14.586235783 Delta= 2.18D-02
|
|
NORM(A)= 0.10227600D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 5.3649100D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0425718079
|
|
DE(Corr)= -0.38918532E-01 E(CORR)= -14.611256163 Delta=-2.50D-02
|
|
NORM(A)= 0.10438803D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.0593414D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0451282396
|
|
DE(Corr)= -0.43889597E-01 E(CORR)= -14.616227228 Delta=-4.97D-03
|
|
NORM(A)= 0.10502011D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 4.6953665D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0450275021
|
|
DE(Corr)= -0.45079991E-01 E(CORR)= -14.617417622 Delta=-1.19D-03
|
|
NORM(A)= 0.10499201D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 2.2853652D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0450367904
|
|
DE(Corr)= -0.45029366E-01 E(CORR)= -14.617366997 Delta= 5.06D-05
|
|
NORM(A)= 0.10499457D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 2.6049462D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0450300201
|
|
DE(Corr)= -0.45034093E-01 E(CORR)= -14.617371724 Delta=-4.73D-06
|
|
NORM(A)= 0.10499267D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 6.4891500D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0450313924
|
|
DE(Corr)= -0.45030702E-01 E(CORR)= -14.617368333 Delta= 3.39D-06
|
|
NORM(A)= 0.10499305D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.0992876D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0450313827
|
|
DE(Corr)= -0.45031388E-01 E(CORR)= -14.617369019 Delta=-6.85D-07
|
|
NORM(A)= 0.10499305D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.9817693D-08 conv= 1.00D-05.
|
|
RLE energy= -0.0450313835
|
|
DE(Corr)= -0.45031383E-01 E(CORR)= -14.617369014 Delta= 4.45D-09
|
|
NORM(A)= 0.10499305D+01
|
|
CI/CC converged in 12 iterations to DelEn= 4.45D-09 Conv= 1.00D-07 ErrA1= 1.98D-08 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 2 2 3 3 -0.149302D+00
|
|
ABAB 2 2 4 4 -0.149302D+00
|
|
ABAB 2 2 5 5 -0.149302D+00
|
|
Largest amplitude= 1.49D-01
|
|
Time for triples= 0.36 seconds.
|
|
T4(CCSD)= -0.40030273D-04
|
|
T5(CCSD)= 0.19528946D-05
|
|
CCSD(T)= -0.14617407091D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 12:42:50 2019, MaxMem= 33554432 cpu: 2.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G)
|
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
|
(T2G) (T2G) (T2G) (EG)
|
|
The electronic state is 1-A1G.
|
|
Alpha occ. eigenvalues -- -4.73233 -0.30904
|
|
Alpha virt. eigenvalues -- 0.05826 0.05826 0.05826 0.29882 0.35018
|
|
Alpha virt. eigenvalues -- 0.35018 0.35018 0.65077 0.65077 0.65077
|
|
Alpha virt. eigenvalues -- 0.65077 0.65077
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- -4.73233 -0.30904 0.05826 0.05826 0.05826
|
|
1 1 Be 1S 0.99867 -0.18425 0.00000 0.00000 0.00000
|
|
2 2S 0.01150 0.48473 0.00000 0.00000 0.00000
|
|
3 3S -0.00376 0.58012 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.29959
|
|
5 4PY 0.00000 0.00000 0.00000 0.29959 0.00000
|
|
6 4PZ 0.00000 0.00000 0.29959 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.79332
|
|
8 5PY 0.00000 0.00000 0.00000 0.79332 0.00000
|
|
9 5PZ 0.00000 0.00000 0.79332 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
|
Eigenvalues -- 0.29882 0.35018 0.35018 0.35018 0.65077
|
|
1 1 Be 1S -0.01066 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 1.67035 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.63956 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 1.20285 0.00000
|
|
5 4PY 0.00000 0.00000 1.20285 0.00000 0.00000
|
|
6 4PZ 0.00000 1.20285 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 -0.95249 0.00000
|
|
8 5PY 0.00000 0.00000 -0.95249 0.00000 0.00000
|
|
9 5PZ 0.00000 -0.95249 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.90825
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.41843
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14
|
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 0.65077 0.65077 0.65077 0.65077
|
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.41843
|
|
11 6D+1 0.00000 1.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 1.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.90825
|
|
14 6D-2 1.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 1.03129
|
|
2 2S -0.07783 0.23510
|
|
3 3S -0.11063 0.28116 0.33655
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.00000
|
|
7 5PX 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 1.03129
|
|
2 2S -0.07783 0.23510
|
|
3 3S -0.11063 0.28116 0.33655
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.00000
|
|
7 5PX 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 2.06259
|
|
2 2S -0.02593 0.47020
|
|
3 3S -0.03676 0.45975 0.67310
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.00000
|
|
7 5PX 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Be 1S 1.99990 0.99995 0.99995 0.00000
|
|
2 2S 0.90402 0.45201 0.45201 0.00000
|
|
3 3S 1.09609 0.54804 0.54804 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Be 4.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Be 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Be 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Be 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 17.2270
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.7236 YY= -7.7236 ZZ= -7.7236
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -19.7173 YYYY= -19.7173 ZZZZ= -19.7173 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -6.5724 XXZZ= -6.5724 YYZZ= -6.5724
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-3.363429943206D+01 KE= 1.457235358115D+01
|
|
Symmetry AG KE= 1.457235358115D+01
|
|
Symmetry B1G KE= 4.179930685881D-62
|
|
Symmetry B2G KE= 3.506663407802D-62
|
|
Symmetry B3G KE= 3.974930246432D-62
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 0.000000000000D+00
|
|
Symmetry B2U KE= 0.000000000000D+00
|
|
Symmetry B3U KE= 0.000000000000D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -4.732326 6.785457
|
|
2 (A1G)--O -0.309039 0.500720
|
|
3 (T1U)--V 0.058259 0.223515
|
|
4 (T1U)--V 0.058259 0.223515
|
|
5 (T1U)--V 0.058259 0.223515
|
|
6 (A1G)--V 0.298823 0.632947
|
|
7 (T1U)--V 0.350180 0.833194
|
|
8 (T1U)--V 0.350180 0.833194
|
|
9 (T1U)--V 0.350180 0.833194
|
|
10 (EG)--V 0.650773 0.833000
|
|
11 (T2G)--V 0.650773 0.833000
|
|
12 (T2G)--V 0.650773 0.833000
|
|
13 (T2G)--V 0.650773 0.833000
|
|
14 (EG)--V 0.650773 0.833000
|
|
Total kinetic energy from orbitals= 1.457235358115D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Be(9) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 12:42:51 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Be1\LOOS\27-Mar-2019\0\
|
|
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,
|
|
1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5723376\MP2=-14.5986
|
|
736\MP3=-14.6087553\PUHF=-14.5723376\PMP2-0=-14.5986736\MP4SDQ=-14.613
|
|
2815\CCSD=-14.617369\CCSD(T)=-14.6174071\RMSD=4.164e-10\PG=OH [O(Be1)]
|
|
\\@
|
|
|
|
|
|
ON THE SURVIVAL OF THE FITTEST -
|
|
"STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY,
|
|
SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN
|
|
AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT
|
|
MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING
|
|
FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES
|
|
MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE."
|
|
-- ALAN KAY, SCI.AM. SEPTEMBER 1984
|
|
Job cpu time: 0 days 0 hours 0 minutes 4.3 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 12:42:51 2019.
|