1021 lines
56 KiB
Plaintext
1021 lines
56 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Li.inp
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Output=Li.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34022.inp" -scrdir="/mnt/beegfs/tmpdir/43348/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34023.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-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=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 14:11:45 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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Li
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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= 7
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AtmWgt= 7.0160045
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= -4.0100000
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NMagM= 3.2564240
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AtZNuc= 3.0000000
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Leave Link 101 at Fri Apr 5 14:11:46 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 3 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Li(2)
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Framework group OH[O(Li)]
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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 3 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Fri Apr 5 14:11:46 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: 3 primitive shells out of 25 were deleted.
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AO basis set (Overlap normalization):
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Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1469000000D+04 0.7665304626D-03
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0.2205000000D+03 0.5896079782D-02
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0.5026000000D+02 0.2969223791D-01
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0.1424000000D+02 0.1092653906D+00
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0.4581000000D+01 0.2830626900D+00
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0.1580000000D+01 0.4538602439D+00
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0.5640000000D+00 0.2765436939D+00
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Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.5026000000D+02 -0.7695385461D-04
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0.1424000000D+02 -0.1087444359D-02
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0.4581000000D+01 -0.8649382003D-02
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0.1580000000D+01 -0.4703338032D-01
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0.5640000000D+00 -0.1754143293D+00
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0.7345000000D-01 0.1083711467D+01
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Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2805000000D-01 0.1000000000D+01
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Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.8634540000D-02 0.1000000000D+01
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Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.1534000000D+01 0.3800398103D-01
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0.2749000000D+00 0.2320321186D+00
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0.7362000000D-01 0.8346314085D+00
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Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.2403000000D-01 0.1000000000D+01
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Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.5627360000D-02 0.1000000000D+01
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Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.1239000000D+00 0.1000000000D+01
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Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
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0.7236143000D-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, 42 primitive gaussians, 25 cartesian basis functions
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2 alpha electrons 1 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 14:11:46 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= 1.56D-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 Fri Apr 5 14:11:46 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 14:11:47 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -7.38585292400504
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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) (T1U)
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(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
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(T2G) (T2G) (T2G) (EG) (EG)
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The electronic state of the initial guess is 2-A1G.
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Leave Link 401 at Fri Apr 5 14:11:47 2019, MaxMem= 33554432 cpu: 0.1
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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=890683.
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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= -7.43130171150197
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DIIS: error= 9.92D-03 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -7.43130171150197 IErMin= 1 ErrMin= 9.92D-03
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ErrMax= 9.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-04 BMatP= 7.36D-04
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IDIUse=3 WtCom= 9.01D-01 WtEn= 9.92D-02
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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= 0.083 Goal= None Shift= 0.000
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GapD= 0.083 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=2.70D-03 MaxDP=3.51D-02 OVMax= 1.92D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -7.43181537431269 Delta-E= -0.000513662811 Rises=F Damp=T
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DIIS: error= 5.29D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -7.43181537431269 IErMin= 2 ErrMin= 5.29D-03
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ErrMax= 5.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 7.36D-04
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IDIUse=3 WtCom= 9.47D-01 WtEn= 5.29D-02
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Coeff-Com: -0.110D+01 0.210D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.104D+01 0.204D+01
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Gap= 0.064 Goal= None Shift= 0.000
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RMSDP=1.97D-03 MaxDP=2.91D-02 DE=-5.14D-04 OVMax= 2.66D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -7.43234497542430 Delta-E= -0.000529601112 Rises=F Damp=F
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DIIS: error= 1.47D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -7.43234497542430 IErMin= 3 ErrMin= 1.47D-03
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ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.08D-04
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IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
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Coeff-Com: -0.602D+00 0.111D+01 0.495D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.593D+00 0.109D+01 0.503D+00
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Gap= 0.065 Goal= None Shift= 0.000
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RMSDP=1.03D-03 MaxDP=1.40D-02 DE=-5.30D-04 OVMax= 1.76D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -7.43241373399447 Delta-E= -0.000068758570 Rises=F Damp=F
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DIIS: error= 5.00D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -7.43241373399447 IErMin= 4 ErrMin= 5.00D-04
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ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.04D-05
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IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03
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Coeff-Com: -0.433D+00 0.793D+00 0.173D+00 0.467D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.431D+00 0.789D+00 0.173D+00 0.469D+00
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Gap= 0.065 Goal= None Shift= 0.000
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RMSDP=1.94D-04 MaxDP=4.58D-03 DE=-6.88D-05 OVMax= 1.68D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -7.43241777681040 Delta-E= -0.000004042816 Rises=F Damp=F
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DIIS: error= 4.29D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -7.43241777681040 IErMin= 5 ErrMin= 4.29D-04
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ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.95D-06
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IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03
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Coeff-Com: 0.875D-01-0.153D+00-0.374D+00-0.220D+01 0.364D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.871D-01-0.153D+00-0.373D+00-0.219D+01 0.363D+01
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Gap= 0.064 Goal= None Shift= 0.000
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RMSDP=4.65D-04 MaxDP=1.11D-02 DE=-4.04D-06 OVMax= 8.60D-03
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Cycle 6 Pass 1 IDiag 1:
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E= -7.43242474949775 Delta-E= -0.000006972687 Rises=F Damp=F
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DIIS: error= 9.24D-05 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -7.43242474949775 IErMin= 6 ErrMin= 9.24D-05
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ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-08 BMatP= 1.13D-06
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.416D-03-0.170D-03-0.329D-01-0.256D+00 0.568D+00 0.721D+00
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Coeff: 0.416D-03-0.170D-03-0.329D-01-0.256D+00 0.568D+00 0.721D+00
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Gap= 0.064 Goal= None Shift= 0.000
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RMSDP=7.83D-05 MaxDP=1.83D-03 DE=-6.97D-06 OVMax= 1.51D-03
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Cycle 7 Pass 1 IDiag 1:
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E= -7.43242507234264 Delta-E= -0.000000322845 Rises=F Damp=F
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DIIS: error= 4.64D-07 at cycle 7 NSaved= 7.
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NSaved= 7 IEnMin= 7 EnMin= -7.43242507234264 IErMin= 7 ErrMin= 4.64D-07
|
|
ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-13 BMatP= 4.78D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.374D-03 0.659D-03 0.158D-02 0.911D-02-0.224D-01-0.389D-01
|
|
Coeff-Com: 0.105D+01
|
|
Coeff: -0.374D-03 0.659D-03 0.158D-02 0.911D-02-0.224D-01-0.389D-01
|
|
Coeff: 0.105D+01
|
|
Gap= 0.064 Goal= None Shift= 0.000
|
|
RMSDP=6.72D-07 MaxDP=1.10D-05 DE=-3.23D-07 OVMax= 1.38D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -7.43242507234508 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 3.72D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -7.43242507234508 IErMin= 8 ErrMin= 3.72D-07
|
|
ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-13 BMatP= 9.63D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-4.56D-26
|
|
Inversion failed. Reducing to 7 matrices.
|
|
Coeff-Com: -0.475D-06 0.165D-04 0.122D-03-0.420D-03 0.345D-02-0.495D-01
|
|
Coeff-Com: 0.105D+01
|
|
Coeff: -0.475D-06 0.165D-04 0.122D-03-0.420D-03 0.345D-02-0.495D-01
|
|
Coeff: 0.105D+01
|
|
Gap= 0.064 Goal= None Shift= 0.000
|
|
RMSDP=3.27D-07 MaxDP=7.81D-06 DE=-2.44D-12 OVMax= 6.13D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -7.43242507235048 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 2.49D-10 at cycle 9 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -7.43242507235048 IErMin= 8 ErrMin= 2.49D-10
|
|
ErrMax= 2.49D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-19 BMatP= 8.18D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 2.58D-29
|
|
Inversion failed. Reducing to 7 matrices.
|
|
Coeff-Com: -0.244D-07-0.186D-06 0.439D-05-0.965D-04 0.208D-02-0.260D-01
|
|
Coeff-Com: 0.102D+01
|
|
Coeff: -0.244D-07-0.186D-06 0.439D-05-0.965D-04 0.208D-02-0.260D-01
|
|
Coeff: 0.102D+01
|
|
Gap= 0.064 Goal= None Shift= 0.000
|
|
RMSDP=3.14D-10 MaxDP=7.44D-09 DE=-5.39D-12 OVMax= 2.23D-09
|
|
|
|
SCF Done: E(ROHF) = -7.43242507235 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.31D-09 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.432261886774D+00 PE=-1.714545796158D+01 EE= 2.280771002458D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 14:11:48 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
Range of M.O.s used for correlation: 1 23
|
|
NBasis= 23 NAE= 2 NBE= 1 NFC= 0 NFV= 0
|
|
NROrb= 23 NOA= 2 NOB= 1 NVA= 21 NVB= 22
|
|
Singles contribution to E2= -0.5886839321D-06
|
|
Leave Link 801 at Fri Apr 5 14:11:48 2019, MaxMem= 33554432 cpu: 0.1
|
|
(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= 33379957
|
|
LASXX= 1504 LTotXX= 1504 LenRXX= 1504
|
|
LTotAB= 1941 MaxLAS= 14950 LenRXY= 14950
|
|
NonZer= 16744 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 737350
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 2.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 1 LenV= 33379957
|
|
LASXX= 778 LTotXX= 778 LenRXX= 778
|
|
LTotAB= 804 MaxLAS= 7475 LenRXY= 7475
|
|
NonZer= 8372 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 729149
|
|
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 = 0.3352678917D-05 E2= -0.9718710444D-05
|
|
alpha-beta T2 = 0.5542153173D-04 E2= -0.1979385455D-03
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1000029498D+01
|
|
E2 = -0.2082459398D-03 EUMP2 = -0.74326333182903D+01
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.74324250724D+01 E(PMP2)= -0.74326333183D+01
|
|
Leave Link 804 at Fri Apr 5 14:11:49 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=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= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
MP4(R+Q)= 0.18017013D-04
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.9289080D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0002082357
|
|
E3= -0.18006111D-04 EROMP3= -0.74326513244D+01
|
|
E4(SDQ)= -0.58894192D-05 ROMP4(SDQ)= -0.74326572138D+01
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20823568E-03 E(Corr)= -7.4326333080
|
|
NORM(A)= 0.10000295D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 1.9470465D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0002082388
|
|
DE(Corr)= -0.22624065E-03 E(CORR)= -7.4326513130 Delta=-1.80D-05
|
|
NORM(A)= 0.10000295D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 1.9467551D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0002081594
|
|
DE(Corr)= -0.22624166E-03 E(CORR)= -7.4326513140 Delta=-1.01D-09
|
|
NORM(A)= 0.10000295D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 1.9528967D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0002080309
|
|
DE(Corr)= -0.22621922E-03 E(CORR)= -7.4326512916 Delta= 2.24D-08
|
|
NORM(A)= 0.10000294D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 1.9628741D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0002091113
|
|
DE(Corr)= -0.22618269E-03 E(CORR)= -7.4326512550 Delta= 3.65D-08
|
|
NORM(A)= 0.10000298D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 1.8791980D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0002333643
|
|
DE(Corr)= -0.22648894E-03 E(CORR)= -7.4326515613 Delta=-3.06D-07
|
|
NORM(A)= 0.10000402D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 3.6158455D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0002333639
|
|
DE(Corr)= -0.23336396E-03 E(CORR)= -7.4326584363 Delta=-6.88D-06
|
|
NORM(A)= 0.10000402D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 6.1227773D-08 conv= 1.00D-05.
|
|
RLE energy= -0.0002333639
|
|
DE(Corr)= -0.23336386E-03 E(CORR)= -7.4326584362 Delta= 9.46D-11
|
|
NORM(A)= 0.10000402D+01
|
|
CI/CC converged in 8 iterations to DelEn= 9.46D-11 Conv= 1.00D-07 ErrA1= 6.12D-08 Conv= 1.00D-05
|
|
Largest amplitude= 3.50D-03
|
|
Time for triples= 1.25 seconds.
|
|
T4(CCSD)= -0.25991460D-06
|
|
T5(CCSD)= -0.15169224D-08
|
|
CCSD(T)= -0.74326586976D+01
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 14:12:11 2019, MaxMem= 33554432 cpu: 3.1
|
|
(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) (T1U)
|
|
(T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (A1G)
|
|
(EG) (EG) (T2G) (T2G) (T2G)
|
|
The electronic state is 2-A1G.
|
|
Alpha occ. eigenvalues -- -2.48481 -0.19631
|
|
Alpha virt. eigenvalues -- 0.00976 0.00976 0.00976 0.02288 0.03539
|
|
Alpha virt. eigenvalues -- 0.03539 0.03539 0.17081 0.17081 0.17081
|
|
Alpha virt. eigenvalues -- 0.18803 0.18803 0.18803 0.18803 0.18803
|
|
Alpha virt. eigenvalues -- 0.19899 0.54449 0.54449 0.54449 0.54449
|
|
Alpha virt. eigenvalues -- 0.54449
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- -2.48481 -0.19631 0.00976 0.00976 0.00976
|
|
1 1 Li 1S 0.99940 -0.15616 0.00000 0.00000 0.00000
|
|
2 2S 0.00998 0.53332 0.00000 0.00000 0.00000
|
|
3 3S -0.00519 0.50988 0.00000 0.00000 0.00000
|
|
4 4S 0.00148 0.00738 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.09277
|
|
6 5PY 0.00000 0.00000 0.00000 0.09277 0.00000
|
|
7 5PZ 0.00000 0.00000 0.09277 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00546
|
|
9 6PY 0.00000 0.00000 0.00000 -0.00546 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.00546 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.98349
|
|
12 7PY 0.00000 0.00000 0.00000 0.98349 0.00000
|
|
13 7PZ 0.00000 0.00000 0.98349 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 (T1U)--V
|
|
Eigenvalues -- 0.02288 0.03539 0.03539 0.03539 0.17081
|
|
1 1 Li 1S 0.07178 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.06876 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.19693 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.62355 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.17872 0.00000
|
|
6 5PY 0.00000 0.00000 0.17872 0.00000 0.00000
|
|
7 5PZ 0.00000 0.17872 0.00000 0.00000 1.31561
|
|
8 6PX 0.00000 0.00000 0.00000 1.04307 0.00000
|
|
9 6PY 0.00000 0.00000 1.04307 0.00000 0.00000
|
|
10 6PZ 0.00000 1.04307 0.00000 0.00000 -1.16592
|
|
11 7PX 0.00000 0.00000 0.00000 -0.66165 0.00000
|
|
12 7PY 0.00000 0.00000 -0.66165 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.66165 0.00000 0.00000 0.35273
|
|
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
|
|
(T1U)--V (T1U)--V (EG)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.17081 0.17081 0.18803 0.18803 0.18803
|
|
1 1 Li 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 1.31561 0.00000 0.00000 0.00000
|
|
6 5PY 1.31561 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -1.16592 0.00000 0.00000 0.00000
|
|
9 6PY -1.16592 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.35273 0.00000 0.00000 0.00000
|
|
12 7PY 0.35273 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 -0.04056 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.53779
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.53779 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.53626 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.10876 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 1.44205
|
|
21 9D-1 0.00000 0.00000 0.00000 1.44205 0.00000
|
|
22 9D+2 0.00000 0.00000 1.43794 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(T2G)--V (EG)--V (A1G)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.18803 0.18803 0.19899 0.54449 0.54449
|
|
1 1 Li 1S 0.00000 0.00000 -0.10780 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -2.31125 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 3.06334 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.06410 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 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 -0.53626 0.00000 0.25665 2.04068
|
|
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 0.04056 0.00000 2.04068 -0.25665
|
|
18 8D-2 -0.53779 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 1.43794 0.00000 -0.19492 -1.54983
|
|
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 -0.10876 0.00000 -1.54983 0.19492
|
|
23 9D-2 1.44205 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
(T2G)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.54449 0.54449 0.54449
|
|
1 1 Li 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 0.00000
|
|
15 8D+1 2.05676 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 2.05676
|
|
17 8D+2 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 2.05676 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000
|
|
20 9D+1 -1.56204 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -1.56204
|
|
22 9D+2 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 -1.56204 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.02318
|
|
2 2S -0.07331 0.28453
|
|
3 3S -0.08481 0.27188 0.26001
|
|
4 4S 0.00032 0.00395 0.00375 0.00006
|
|
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 Li 1S 0.99880
|
|
2 2S 0.00997 0.00010
|
|
3 3S -0.00518 -0.00005 0.00003
|
|
4 4S 0.00148 0.00001 -0.00001 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 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 Li 1S 2.02198
|
|
2 2S -0.00826 0.28463
|
|
3 3S -0.01422 0.23410 0.26003
|
|
4 4S 0.00012 0.00197 0.00293 0.00006
|
|
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 Li 1S 1.99963 1.00025 0.99938 0.00087
|
|
2 2S 0.51245 0.51109 0.00136 0.50972
|
|
3 3S 0.48285 0.48369 -0.00084 0.48453
|
|
4 4S 0.00508 0.00498 0.00010 0.00487
|
|
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 Li 3.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Li 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Li 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 18.6619
|
|
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= -8.3670 YY= -8.3670 ZZ= -8.3670
|
|
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= -42.8321 YYYY= -42.8321 ZZZZ= -42.8321 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -14.2774 XXZZ= -14.2774 YYZZ= -14.2774
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.714545796104D+01 KE= 7.432261886774D+00
|
|
Symmetry AG KE= 7.432261886774D+00
|
|
Symmetry B1G KE= 2.200864182388D-62
|
|
Symmetry B2G KE= 2.477421888343D-62
|
|
Symmetry B3G KE= 1.860241654456D-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 -2.484814 3.611841
|
|
2 (A1G)--O -0.196308 0.208580
|
|
3 (T1U)--V 0.009762 0.016371
|
|
4 (T1U)--V 0.009762 0.016371
|
|
5 (T1U)--V 0.009762 0.016371
|
|
6 (A1G)--V 0.022876 0.043284
|
|
7 (T1U)--V 0.035387 0.082878
|
|
8 (T1U)--V 0.035387 0.082878
|
|
9 (T1U)--V 0.035387 0.082878
|
|
10 (T1U)--V 0.170808 0.332616
|
|
11 (T1U)--V 0.170808 0.332616
|
|
12 (T1U)--V 0.170808 0.332616
|
|
13 (EG)--V 0.188026 0.214404
|
|
14 (T2G)--V 0.188026 0.214404
|
|
15 (T2G)--V 0.188026 0.214404
|
|
16 (T2G)--V 0.188026 0.214404
|
|
17 (EG)--V 0.188026 0.214404
|
|
18 (A1G)--V 0.198986 0.285293
|
|
19 (EG)--V 0.544491 0.639226
|
|
20 (EG)--V 0.544491 0.639226
|
|
21 (T2G)--V 0.544491 0.639226
|
|
22 (T2G)--V 0.544491 0.639226
|
|
23 (T2G)--V 0.544491 0.639226
|
|
Total kinetic energy from orbitals= 7.640842049120D+00
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Li(7) 0.15878 275.83951 98.42639 92.01016
|
|
--------------------------------------------------------
|
|
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 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 14:12:11 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Li1(2)\LOOS\05-Apr-
|
|
2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr
|
|
int\\G2\\0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4324251\MP
|
|
2=-7.4326333\MP3=-7.4326513\PUHF=-7.4324251\PMP2-0=-7.4326333\MP4SDQ=-
|
|
7.4326572\CCSD=-7.4326584\CCSD(T)=-7.4326587\RMSD=3.143e-10\PG=OH [O(L
|
|
i1)]\\@
|
|
|
|
|
|
HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT,
|
|
HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE.
|
|
-- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880
|
|
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
|
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 14:12:12 2019.
|