1013 lines
56 KiB
Plaintext
1013 lines
56 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/42960/Gau-10103.inp" -scrdir="/mnt/beegfs/tmpdir/42960/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10104.
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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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3-Apr-2019
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******************************************
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-----------------------------------------
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#p ROCCSD(T) aug-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=16,7=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 Wed Apr 3 23:26:50 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 Apr 3 23:26:50 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 Apr 3 23:26:51 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-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 25 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 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1829485000D-01 0.1000000000D+01
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Atom Be1 Shell 5 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.6018000000D-01 0.1000000000D+01
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Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.1218579000D-01 0.1000000000D+01
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Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.2380000000D+00 0.1000000000D+01
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Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
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0.6418714000D-01 0.1000000000D+01
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There are 10 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 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 3 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 8 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 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 3 symmetry adapted basis functions of B1U symmetry.
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There are 3 symmetry adapted basis functions of B2U symmetry.
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There are 3 symmetry adapted basis functions of B3U symmetry.
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23 basis functions, 43 primitive gaussians, 25 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 Apr 3 23:26:51 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= 23 RedAO= T EigKep= 2.02D-01 NBF= 8 2 2 2 0 3 3 3
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NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3
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Leave Link 302 at Wed Apr 3 23:26:51 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 Apr 3 23:26:52 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -14.5114957919222
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G)
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Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
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(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
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(T2G) (T2G) (T2G) (EG) (EG)
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The electronic state of the initial guess is 1-A1G.
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Leave Link 401 at Wed Apr 3 23:26:52 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=891095.
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IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322
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LenX= 33519322 LenY= 33518256
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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= 276 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= -14.5706960604779
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DIIS: error= 1.98D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -14.5706960604779 IErMin= 1 ErrMin= 1.98D-02
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ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-03 BMatP= 3.24D-03
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IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-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= 0.365 Goal= None Shift= 0.000
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GapD= 0.365 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=2.46D-03 MaxDP=2.46D-02 OVMax= 1.65D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -14.5714867396672 Delta-E= -0.000790679189 Rises=F Damp=T
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DIIS: error= 1.06D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -14.5714867396672 IErMin= 2 ErrMin= 1.06D-02
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ErrMax= 1.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-04 BMatP= 3.24D-03
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IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-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: -0.102D+01 0.202D+01
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Gap= 0.331 Goal= None Shift= 0.000
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RMSDP=1.51D-03 MaxDP=1.44D-02 DE=-7.91D-04 OVMax= 4.53D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -14.5723777755725 Delta-E= -0.000891035905 Rises=F Damp=F
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DIIS: error= 2.40D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -14.5723777755725 IErMin= 3 ErrMin= 2.40D-04
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ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 9.23D-04
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IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03
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Coeff-Com: 0.513D+00-0.974D+00 0.146D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.512D+00-0.972D+00 0.146D+01
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Gap= 0.331 Goal= None Shift= 0.000
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RMSDP=1.32D-04 MaxDP=1.27D-03 DE=-8.91D-04 OVMax= 1.85D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -14.5723797812986 Delta-E= -0.000002005726 Rises=F Damp=F
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DIIS: error= 1.38D-05 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -14.5723797812986 IErMin= 4 ErrMin= 1.38D-05
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ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 3.20D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.168D+00 0.319D+00-0.496D+00 0.135D+01
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Coeff: -0.168D+00 0.319D+00-0.496D+00 0.135D+01
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Gap= 0.331 Goal= None Shift= 0.000
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RMSDP=1.63D-05 MaxDP=2.53D-04 DE=-2.01D-06 OVMax= 1.22D-04
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Cycle 5 Pass 1 IDiag 1:
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E= -14.5723797897005 Delta-E= -0.000000008402 Rises=F Damp=F
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DIIS: error= 3.99D-07 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -14.5723797897005 IErMin= 5 ErrMin= 3.99D-07
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ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 1.22D-09
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.469D-02-0.893D-02 0.135D-01-0.624D-01 0.105D+01
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Coeff: 0.469D-02-0.893D-02 0.135D-01-0.624D-01 0.105D+01
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Gap= 0.331 Goal= None Shift= 0.000
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RMSDP=4.61D-07 MaxDP=6.67D-06 DE=-8.40D-09 OVMax= 4.00D-06
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Cycle 6 Pass 1 IDiag 1:
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E= -14.5723797897083 Delta-E= -0.000000000008 Rises=F Damp=F
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DIIS: error= 8.66D-09 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -14.5723797897083 IErMin= 6 ErrMin= 8.66D-09
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ErrMax= 8.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-16 BMatP= 1.53D-12
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.159D-04 0.308D-04-0.328D-04 0.537D-03-0.424D-02 0.100D+01
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Coeff: -0.159D-04 0.308D-04-0.328D-04 0.537D-03-0.424D-02 0.100D+01
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Gap= 0.331 Goal= None Shift= 0.000
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RMSDP=6.84D-09 MaxDP=8.65D-08 DE=-7.82D-12 OVMax= 6.91D-08
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SCF Done: E(ROHF) = -14.5723797897 A.U. after 6 cycles
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NFock= 6 Conv=0.68D-08 -V/T= 2.0002
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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= 1.456972745504D+01 PE=-3.362915485035D+01 EE= 4.487047605597D+00
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Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Apr 3 23:26:53 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.22D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.50D-04
|
|
Largest core mixing into a valence orbital is 2.09D-04
|
|
Largest valence mixing into a core orbital is 3.50D-04
|
|
Largest core mixing into a valence orbital is 2.09D-04
|
|
Range of M.O.s used for correlation: 2 23
|
|
NBasis= 23 NAE= 2 NBE= 2 NFC= 1 NFV= 0
|
|
NROrb= 22 NOA= 1 NOB= 1 NVA= 21 NVB= 21
|
|
Singles contribution to E2= -0.1109369006D-19
|
|
Leave Link 801 at Wed Apr 3 23:26:54 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 1 LenV= 33380145
|
|
LASXX= 657 LTotXX= 657 LenRXX= 657
|
|
LTotAB= 844 MaxLAS= 7150 LenRXY= 7150
|
|
NonZer= 8008 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 728703
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 1.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 1 LenV= 33380145
|
|
LASXX= 657 LTotXX= 657 LenRXX= 657
|
|
LTotAB= 756 MaxLAS= 7150 LenRXY= 7150
|
|
NonZer= 8008 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 728703
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
alpha-beta T2 = 0.2746697907D-01 E2= -0.2577044662D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1013640458D+01
|
|
E2 = -0.2577044662D-01 EUMP2 = -0.14598150236323D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.14572379790D+02 E(PMP2)= -0.14598150236D+02
|
|
Leave Link 804 at Wed Apr 3 23:26:54 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=862803.
|
|
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= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
MP4(R+Q)= 0.10740078D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 5.0615890D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0250815327
|
|
E3= -0.10032242D-01 EROMP3= -0.14608182478D+02
|
|
E4(SDQ)= -0.45417499D-02 ROMP4(SDQ)= -0.14612724228D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.25062610E-01 E(Corr)= -14.597442400
|
|
NORM(A)= 0.10128677D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 8.0072186D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0255308715
|
|
DE(Corr)= -0.34829085E-01 E(CORR)= -14.607208874 Delta=-9.77D-03
|
|
NORM(A)= 0.10133876D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.8418038D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0314952677
|
|
DE(Corr)= -0.35038961E-01 E(CORR)= -14.607418750 Delta=-2.10D-04
|
|
NORM(A)= 0.10221024D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.4631604D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0396994308
|
|
DE(Corr)= -0.38121943E-01 E(CORR)= -14.610501733 Delta=-3.08D-03
|
|
NORM(A)= 0.10384985D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.0623347D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0442305743
|
|
DE(Corr)= -0.42207696E-01 E(CORR)= -14.614587485 Delta=-4.09D-03
|
|
NORM(A)= 0.10496428D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.2618789D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0443652151
|
|
DE(Corr)= -0.44393655E-01 E(CORR)= -14.616773445 Delta=-2.19D-03
|
|
NORM(A)= 0.10499133D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.8214540D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0445279972
|
|
DE(Corr)= -0.44443761E-01 E(CORR)= -14.616823550 Delta=-5.01D-05
|
|
NORM(A)= 0.10503778D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.0730470D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0445274869
|
|
DE(Corr)= -0.44527979E-01 E(CORR)= -14.616907769 Delta=-8.42D-05
|
|
NORM(A)= 0.10503758D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.2882660D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0445277915
|
|
DE(Corr)= -0.44527610E-01 E(CORR)= -14.616907400 Delta= 3.69D-07
|
|
NORM(A)= 0.10503768D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.8697003D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0445277505
|
|
DE(Corr)= -0.44527771E-01 E(CORR)= -14.616907561 Delta=-1.61D-07
|
|
NORM(A)= 0.10503768D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.4889793D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0445277513
|
|
DE(Corr)= -0.44527751E-01 E(CORR)= -14.616907540 Delta= 2.09D-08
|
|
NORM(A)= 0.10503768D+01
|
|
CI/CC converged in 11 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 1.49D-07 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 2 2 7 7 -0.119005D+00
|
|
ABAB 2 2 9 9 -0.119005D+00
|
|
ABAB 2 2 8 8 -0.119005D+00
|
|
Largest amplitude= 1.19D-01
|
|
Time for triples= 0.00 seconds.
|
|
T4(CCSD)= 0.00000000D+00
|
|
T5(CCSD)= 0.00000000D+00
|
|
CCSD(T)= -0.14616907540D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Apr 3 23:26:58 2019, MaxMem= 33554432 cpu: 1.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G)
|
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
|
(EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G)
|
|
(EG) (T2G) (T2G) (T2G) (EG)
|
|
The electronic state is 1-A1G.
|
|
Alpha occ. eigenvalues -- -4.73328 -0.30938
|
|
Alpha virt. eigenvalues -- 0.02152 0.02152 0.02152 0.04799 0.07945
|
|
Alpha virt. eigenvalues -- 0.07945 0.07945 0.20050 0.20050 0.20050
|
|
Alpha virt. eigenvalues -- 0.20050 0.20050 0.37510 0.37510 0.37510
|
|
Alpha virt. eigenvalues -- 0.39881 0.76438 0.76438 0.76438 0.76438
|
|
Alpha virt. eigenvalues -- 0.76438
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- -4.73328 -0.30938 0.02152 0.02152 0.02152
|
|
1 1 Be 1S 0.99875 -0.18360 0.00000 0.00000 0.00000
|
|
2 2S 0.01244 0.48888 0.00000 0.00000 0.00000
|
|
3 3S -0.00592 0.56579 0.00000 0.00000 0.00000
|
|
4 4S 0.00177 0.01458 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15171
|
|
6 5PY 0.00000 0.00000 0.00000 0.15171 0.00000
|
|
7 5PZ 0.00000 0.00000 0.15171 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.12243
|
|
9 6PY 0.00000 0.00000 0.00000 0.12243 0.00000
|
|
10 6PZ 0.00000 0.00000 0.12243 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.89357
|
|
12 7PY 0.00000 0.00000 0.00000 0.89357 0.00000
|
|
13 7PZ 0.00000 0.00000 0.89357 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-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 -- 0.04799 0.07945 0.07945 0.07945 0.20050
|
|
1 1 Be 1S 0.07497 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00862 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.11958 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.59900 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.30215 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.30215 0.00000
|
|
7 5PZ 0.00000 0.30215 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.87271 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.87271 0.00000
|
|
10 6PZ 0.00000 0.87271 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 -0.68471 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -0.68471 0.00000
|
|
13 7PZ 0.00000 -0.68471 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02057
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.05513
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.35938
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.96295
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V
|
|
Eigenvalues -- 0.20050 0.20050 0.20050 0.20050 0.37510
|
|
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 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 1.22493
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -1.13905
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.32569
|
|
14 8D 0 -0.05513 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.05884 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.05884 0.00000 0.00000
|
|
17 8D+2 0.02057 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.05884 0.00000 0.00000 0.00000
|
|
19 9D 0 0.96295 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 1.02782 0.00000
|
|
21 9D-1 0.00000 0.00000 1.02782 0.00000 0.00000
|
|
22 9D+2 -0.35938 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 1.02782 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(T1U)--V (T1U)--V (A1G)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 0.37510 0.37510 0.39881 0.76438 0.76438
|
|
1 1 Be 1S 0.00000 0.00000 -0.03435 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -1.97287 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 2.64776 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.01238 0.00000 0.00000
|
|
5 5PX 0.00000 1.22493 0.00000 0.00000 0.00000
|
|
6 5PY 1.22493 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -1.13905 0.00000 0.00000 0.00000
|
|
9 6PY -1.13905 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.32569 0.00000 0.00000 0.00000
|
|
12 7PY 0.32569 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 1.07623 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 1.14945
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.40368 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.48497 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.51796
|
|
22 9D+2 0.00000 0.00000 0.00000 0.18190 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
(T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 0.76438 0.76438 0.76438
|
|
1 1 Be 1S 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.40368
|
|
15 8D+1 0.00000 1.14945 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 1.07623
|
|
18 8D-2 1.14945 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.18190
|
|
20 9D+1 0.00000 -0.51796 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.48497
|
|
23 9D-2 -0.51796 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 1.03121
|
|
2 2S -0.07733 0.23916
|
|
3 3S -0.10979 0.27653 0.32016
|
|
4 4S -0.00091 0.00715 0.00824 0.00022
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 1.03121
|
|
2 2S -0.07733 0.23916
|
|
3 3S -0.10979 0.27653 0.32016
|
|
4 4S -0.00091 0.00715 0.00824 0.00022
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 2.06241
|
|
2 2S -0.02576 0.47832
|
|
3 3S -0.03648 0.45219 0.64032
|
|
4 4S -0.00013 0.00652 0.01293 0.00043
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Be 1S 2.00004 1.00002 1.00002 0.00000
|
|
2 2S 0.91126 0.45563 0.45563 0.00000
|
|
3 3S 1.06895 0.53448 0.53448 0.00000
|
|
4 4S 0.01975 0.00987 0.00987 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-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>= 17.3715
|
|
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= -7.7884 YY= -7.7884 ZZ= -7.7884
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -20.4059 YYYY= -20.4059 ZZZZ= -20.4059 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -6.8020 XXZZ= -6.8020 YYZZ= -6.8020
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-3.362915479559D+01 KE= 1.456972745504D+01
|
|
Symmetry AG KE= 1.456972745504D+01
|
|
Symmetry B1G KE= 6.139714933122D-62
|
|
Symmetry B2G KE= 6.713199578942D-62
|
|
Symmetry B3G KE= 4.651321121903D-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 -4.733285 6.785270
|
|
2 (A1G)--O -0.309381 0.499593
|
|
3 (T1U)--V 0.021523 0.055285
|
|
4 (T1U)--V 0.021523 0.055285
|
|
5 (T1U)--V 0.021523 0.055285
|
|
6 (A1G)--V 0.047995 0.100004
|
|
7 (T1U)--V 0.079451 0.233526
|
|
8 (T1U)--V 0.079451 0.233526
|
|
9 (T1U)--V 0.079451 0.233526
|
|
10 (EG)--V 0.200499 0.219023
|
|
11 (EG)--V 0.200499 0.219023
|
|
12 (T2G)--V 0.200499 0.219023
|
|
13 (T2G)--V 0.200499 0.219023
|
|
14 (T2G)--V 0.200499 0.219023
|
|
15 (T1U)--V 0.375097 0.851315
|
|
16 (T1U)--V 0.375097 0.851315
|
|
17 (T1U)--V 0.375097 0.851315
|
|
18 (A1G)--V 0.398806 0.705237
|
|
19 (EG)--V 0.764377 0.952248
|
|
20 (T2G)--V 0.764377 0.952248
|
|
21 (T2G)--V 0.764377 0.952248
|
|
22 (T2G)--V 0.764377 0.952248
|
|
23 (EG)--V 0.764377 0.952248
|
|
Total kinetic energy from orbitals= 1.456972745504D+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 Apr 3 23:26:58 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Be1\LOOS\03-Apr-2019
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\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Be\\Version=ES6
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4L-G09RevD.01\State=1-A1G\HF=-14.5723798\MP2=-14.5981502\MP3=-14.60818
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25\PUHF=-14.5723798\PMP2-0=-14.5981502\MP4SDQ=-14.6127242\CCSD=-14.616
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9075\CCSD(T)=-14.6169075\RMSD=6.842e-09\PG=OH [O(Be1)]\\@
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THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY
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CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE
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Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds.
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File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Wed Apr 3 23:26:58 2019.
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