940 lines
50 KiB
Plaintext
940 lines
50 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=LiH.inp
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Output=LiH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39965.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39966.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=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 Tue Mar 26 00:00:32 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 = 1
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Li
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H 1 R
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Variables:
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R 1.61453
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 7 1
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AtmWgt= 7.0160045 1.0078250
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= -4.0100000 0.0000000
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NMagM= 3.2564240 2.7928460
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AtZNuc= 3.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 00:00:33 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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2 1 0 0.000000 0.000000 1.614530
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---------------------------------------------------------------------
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Stoichiometry HLi
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Framework group C*V[C*(HLi)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 3 0 0.000000 0.000000 0.403632
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2 1 0 0.000000 0.000000 -1.210897
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
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Leave Link 202 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 27 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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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0.2805000000D-01 0.1000000000D+01
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Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.762754751051
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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 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.762754751051
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0.2403000000D-01 0.1000000000D+01
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Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.762754751051
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0.1239000000D+00 0.1000000000D+01
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Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.288264253153
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.288264253153
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.288264253153
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0.7270000000D+00 0.1000000000D+01
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There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 10 symmetry adapted basis functions of A1 symmetry.
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There are 1 symmetry adapted basis functions of A2 symmetry.
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There are 4 symmetry adapted basis functions of B1 symmetry.
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There are 4 symmetry adapted basis functions of B2 symmetry.
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19 basis functions, 39 primitive gaussians, 20 cartesian basis functions
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2 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.9832780444 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 10 1 4 4
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NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
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Leave Link 302 at Tue Mar 26 00:00:33 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 Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.40D-02 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= -8.03659501417591
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG)
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Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
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(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Tue Mar 26 00:00:33 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=868312.
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IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
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LenX= 33522678 LenY= 33521796
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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= 190 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= -7.95916214514664
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DIIS: error= 2.93D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -7.95916214514664 IErMin= 1 ErrMin= 2.93D-02
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ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02
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IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-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= 0.263 Goal= None Shift= 0.000
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GapD= 0.263 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=7.62D-03 MaxDP=9.83D-02 OVMax= 1.10D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -7.97033571693368 Delta-E= -0.011173571787 Rises=F Damp=T
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DIIS: error= 1.51D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -7.97033571693368 IErMin= 2 ErrMin= 1.51D-02
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ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 1.05D-02
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IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01
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Coeff-Com: -0.118D+01 0.218D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.101D+01 0.201D+01
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Gap= 0.293 Goal= None Shift= 0.000
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RMSDP=4.73D-03 MaxDP=5.70D-02 DE=-1.12D-02 OVMax= 2.34D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -7.98358924588269 Delta-E= -0.013253528949 Rises=F Damp=F
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DIIS: error= 1.08D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -7.98358924588269 IErMin= 3 ErrMin= 1.08D-03
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ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 3.14D-03
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IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02
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Coeff-Com: 0.550D+00-0.102D+01 0.147D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.545D+00-0.101D+01 0.147D+01
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Gap= 0.300 Goal= None Shift= 0.000
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RMSDP=5.41D-04 MaxDP=3.50D-03 DE=-1.33D-02 OVMax= 1.16D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -7.98367577643759 Delta-E= -0.000086530555 Rises=F Damp=F
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DIIS: error= 3.29D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -7.98367577643759 IErMin= 4 ErrMin= 3.29D-04
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ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-07 BMatP= 1.01D-05
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IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03
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Coeff-Com: -0.270D+00 0.508D+00-0.104D+01 0.180D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.269D+00 0.507D+00-0.103D+01 0.180D+01
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Gap= 0.301 Goal= None Shift= 0.000
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RMSDP=2.17D-04 MaxDP=2.00D-03 DE=-8.65D-05 OVMax= 4.99D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -7.98368336598803 Delta-E= -0.000007589550 Rises=F Damp=F
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DIIS: error= 5.03D-05 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -7.98368336598803 IErMin= 5 ErrMin= 5.03D-05
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ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 7.00D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01
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Coeff: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01
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Gap= 0.301 Goal= None Shift= 0.000
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RMSDP=3.29D-05 MaxDP=2.09D-04 DE=-7.59D-06 OVMax= 4.37D-04
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Cycle 6 Pass 1 IDiag 1:
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E= -7.98368349482134 Delta-E= -0.000000128833 Rises=F Damp=F
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DIIS: error= 4.41D-06 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -7.98368349482134 IErMin= 6 ErrMin= 4.41D-06
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ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 2.54D-08
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01
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Coeff: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01
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Gap= 0.301 Goal= None Shift= 0.000
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RMSDP=3.95D-06 MaxDP=2.74D-05 DE=-1.29D-07 OVMax= 6.75D-05
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Cycle 7 Pass 1 IDiag 1:
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E= -7.98368349651700 Delta-E= -0.000000001696 Rises=F Damp=F
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DIIS: error= 6.84D-07 at cycle 7 NSaved= 7.
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NSaved= 7 IEnMin= 7 EnMin= -7.98368349651700 IErMin= 7 ErrMin= 6.84D-07
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ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 2.11D-10
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00
|
|
Coeff-Com: 0.144D+01
|
|
Coeff: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00
|
|
Coeff: 0.144D+01
|
|
Gap= 0.301 Goal= None Shift= 0.000
|
|
RMSDP=6.73D-07 MaxDP=4.07D-06 DE=-1.70D-09 OVMax= 8.62D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -7.98368349654583 Delta-E= -0.000000000029 Rises=F Damp=F
|
|
DIIS: error= 9.59D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -7.98368349654583 IErMin= 8 ErrMin= 9.59D-08
|
|
ErrMax= 9.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-14 BMatP= 4.10D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01
|
|
Coeff-Com: -0.120D-02 0.101D+01
|
|
Coeff: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01
|
|
Coeff: -0.120D-02 0.101D+01
|
|
Gap= 0.301 Goal= None Shift= 0.000
|
|
RMSDP=5.26D-08 MaxDP=4.30D-07 DE=-2.88D-11 OVMax= 1.17D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -7.98368349654653 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.22D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -7.98368349654653 IErMin= 9 ErrMin= 1.22D-08
|
|
ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-15 BMatP= 8.38D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02
|
|
Coeff-Com: 0.848D-02-0.135D+00 0.113D+01
|
|
Coeff: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02
|
|
Coeff: 0.848D-02-0.135D+00 0.113D+01
|
|
Gap= 0.301 Goal= None Shift= 0.000
|
|
RMSDP=8.82D-09 MaxDP=5.16D-08 DE=-7.03D-13 OVMax= 1.69D-07
|
|
|
|
SCF Done: E(ROHF) = -7.98368349655 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.88D-08 -V/T= 2.0010
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.95D-04
|
|
Largest core mixing into a valence orbital is 9.30D-05
|
|
Largest valence mixing into a core orbital is 2.95D-04
|
|
Largest core mixing into a valence orbital is 9.30D-05
|
|
Range of M.O.s used for correlation: 2 19
|
|
NBasis= 19 NAE= 2 NBE= 2 NFC= 1 NFV= 0
|
|
NROrb= 18 NOA= 1 NOB= 1 NVA= 17 NVB= 17
|
|
Singles contribution to E2= -0.1958638665D-17
|
|
Leave Link 801 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 1 LenV= 33384192
|
|
LASXX= 729 LTotXX= 729 LenRXX= 729
|
|
LTotAB= 939 MaxLAS= 3780 LenRXY= 3780
|
|
NonZer= 4212 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 725405
|
|
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= 33384192
|
|
LASXX= 729 LTotXX= 729 LenRXX= 729
|
|
LTotAB= 825 MaxLAS= 3780 LenRXY= 3780
|
|
NonZer= 4212 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 725405
|
|
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 = 0.1275108857D-01 E2= -0.2242826448D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1006355349D+01
|
|
E2 = -0.2242826448D-01 EUMP2 = -0.80061117610310D+01
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80061117610D+01
|
|
Leave Link 804 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.1
|
|
(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=840442.
|
|
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= 190 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)= 0.61198082D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.0569145D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0221458804
|
|
E3= -0.58338235D-02 EROMP3= -0.80119455845D+01
|
|
E4(SDQ)= -0.16713770D-02 ROMP4(SDQ)= -0.80136169615D+01
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.22142280E-01 E(Corr)= -8.0058257762
|
|
NORM(A)= 0.10061510D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.7436144D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0229736134
|
|
DE(Corr)= -0.27901907E-01 E(CORR)= -8.0115854033 Delta=-5.76D-03
|
|
NORM(A)= 0.10066632D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.4142377D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0240418098
|
|
DE(Corr)= -0.28157676E-01 E(CORR)= -8.0118411725 Delta=-2.56D-04
|
|
NORM(A)= 0.10074285D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.9593153D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0345730683
|
|
DE(Corr)= -0.28516357E-01 E(CORR)= -8.0121998534 Delta=-3.59D-04
|
|
NORM(A)= 0.10183869D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.6950580D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0285772986
|
|
DE(Corr)= -0.31957688E-01 E(CORR)= -8.0156411843 Delta=-3.44D-03
|
|
NORM(A)= 0.10115366D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 9.6964835D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0307615831
|
|
DE(Corr)= -0.30024967E-01 E(CORR)= -8.0137084632 Delta= 1.93D-03
|
|
NORM(A)= 0.10140482D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.7304430D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0307355991
|
|
DE(Corr)= -0.30747356E-01 E(CORR)= -8.0144308528 Delta=-7.22D-04
|
|
NORM(A)= 0.10139933D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.6019242D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0307338098
|
|
DE(Corr)= -0.30735410E-01 E(CORR)= -8.0144189064 Delta= 1.19D-05
|
|
NORM(A)= 0.10139901D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.0739985D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0307353718
|
|
DE(Corr)= -0.30734621E-01 E(CORR)= -8.0144181174 Delta= 7.89D-07
|
|
NORM(A)= 0.10139938D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.9581196D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0307353918
|
|
DE(Corr)= -0.30735369E-01 E(CORR)= -8.0144188655 Delta=-7.48D-07
|
|
NORM(A)= 0.10139939D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.4248700D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0307353810
|
|
DE(Corr)= -0.30735390E-01 E(CORR)= -8.0144188869 Delta=-2.14D-08
|
|
NORM(A)= 0.10139938D+01
|
|
CI/CC converged in 11 iterations to DelEn=-2.14D-08 Conv= 1.00D-07 ErrA1= 2.42D-06 Conv= 1.00D-05
|
|
Largest amplitude= 5.38D-02
|
|
Time for triples= 0.00 seconds.
|
|
T4(CCSD)= 0.00000000D+00
|
|
T5(CCSD)= 0.00000000D+00
|
|
CCSD(T)= -0.80144188869D+01
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 1.1
|
|
(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 (SG) (SG)
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -2.45201 -0.29939
|
|
Alpha virt. eigenvalues -- 0.00132 0.04258 0.04258 0.10060 0.15225
|
|
Alpha virt. eigenvalues -- 0.17808 0.17808 0.28449 0.36319 0.36319
|
|
Alpha virt. eigenvalues -- 0.36640 0.36640 0.58117 0.92055 1.78276
|
|
Alpha virt. eigenvalues -- 1.78276 1.95293
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O V V V
|
|
Eigenvalues -- -2.45201 -0.29939 0.00132 0.04258 0.04258
|
|
1 1 Li 1S 0.99822 -0.11327 -0.10951 0.00000 0.00000
|
|
2 2S 0.00286 0.28977 -0.05392 0.00000 0.00000
|
|
3 3S -0.00474 0.11161 0.81924 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.08337 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.08337
|
|
6 4PZ 0.01373 -0.27394 0.20454 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.94381 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.94381
|
|
9 5PZ -0.00275 -0.01017 0.49134 0.00000 0.00000
|
|
10 6D 0 -0.00472 0.05551 0.03507 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.05310 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.05310
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00348 0.39258 -0.06855 0.00000 0.00000
|
|
16 2S 0.01257 0.25063 -0.09326 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00747 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00747
|
|
19 3PZ 0.00174 0.01277 -0.00069 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.10060 0.15225 0.17808 0.17808 0.28449
|
|
1 1 Li 1S 0.02369 0.00040 0.00000 0.00000 0.02495
|
|
2 2S -0.04104 -1.53619 0.00000 0.00000 0.97910
|
|
3 3S -0.69381 1.61320 0.00000 0.00000 -0.43576
|
|
4 4PX 0.00000 0.00000 0.00000 1.26904 0.00000
|
|
5 4PY 0.00000 0.00000 1.26904 0.00000 0.00000
|
|
6 4PZ -0.34100 -0.77157 0.00000 0.00000 -0.80971
|
|
7 5PX 0.00000 0.00000 0.00000 -0.86749 0.00000
|
|
8 5PY 0.00000 0.00000 -0.86749 0.00000 0.00000
|
|
9 5PZ 1.11573 0.29175 0.00000 0.00000 0.26457
|
|
10 6D 0 -0.04808 -0.01399 0.00000 0.00000 -0.61436
|
|
11 6D+1 0.00000 0.00000 0.00000 0.12077 0.00000
|
|
12 6D-1 0.00000 0.00000 0.12077 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.09609 0.01554 0.00000 0.00000 -0.09758
|
|
16 2S 0.59008 -0.32315 0.00000 0.00000 -0.52940
|
|
17 3PX 0.00000 0.00000 0.00000 0.01055 0.00000
|
|
18 3PY 0.00000 0.00000 0.01055 0.00000 0.00000
|
|
19 3PZ 0.00682 -0.00626 0.00000 0.00000 0.00893
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.36319 0.36319 0.36640 0.36640 0.58117
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.25910
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -2.17666
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.07112
|
|
4 4PX 0.00000 -0.15573 0.00000 0.00000 0.00000
|
|
5 4PY -0.15573 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 2.30700
|
|
7 5PX 0.00000 0.05471 0.00000 0.00000 0.00000
|
|
8 5PY 0.05471 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.03249
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.56956
|
|
11 6D+1 0.00000 0.99244 0.00000 0.00000 0.00000
|
|
12 6D-1 0.99244 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.07873
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 3.66169
|
|
17 3PX 0.00000 0.00250 0.00000 0.00000 0.00000
|
|
18 3PY 0.00250 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01559
|
|
16 17 18 19
|
|
V V V V
|
|
Eigenvalues -- 0.92055 1.78276 1.78276 1.95293
|
|
1 1 Li 1S 0.08174 0.00000 0.00000 -0.18732
|
|
2 2S -0.12136 0.00000 0.00000 -1.38409
|
|
3 3S 0.28491 0.00000 0.00000 0.10400
|
|
4 4PX 0.00000 -0.19416 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 -0.19416 0.00000
|
|
6 4PZ 0.30334 0.00000 0.00000 1.39880
|
|
7 5PX 0.00000 0.05292 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.05292 0.00000
|
|
9 5PZ -0.29163 0.00000 0.00000 -0.10988
|
|
10 6D 0 -0.43869 0.00000 0.00000 -0.68031
|
|
11 6D+1 0.00000 0.29846 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.29846 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 1.43733 0.00000 0.00000 -0.05844
|
|
16 2S -1.10402 0.00000 0.00000 1.95586
|
|
17 3PX 0.00000 1.05599 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 1.05599 0.00000
|
|
19 3PZ 0.03948 0.00000 0.00000 1.15758
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.00927
|
|
2 2S -0.02996 0.08398
|
|
3 3S -0.01738 0.03233 0.01248
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.04473 -0.07934 -0.03064 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ -0.00159 -0.00295 -0.00112 0.00000 0.00000
|
|
10 6D 0 -0.01100 0.01607 0.00622 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.04099 0.11377 0.04380 0.00000 0.00000
|
|
16 2S -0.01584 0.07266 0.02791 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00029 0.00370 0.00142 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.07523
|
|
7 5PX 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00275 0.00000 0.00000 0.00011
|
|
10 6D 0 -0.01527 0.00000 0.00000 -0.00055 0.00310
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.10750 0.00000 0.00000 -0.00400 0.02178
|
|
16 2S -0.06848 0.00000 0.00000 -0.00258 0.01385
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ -0.00347 0.00000 0.00000 -0.00013 0.00070
|
|
11 12 13 14 15
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15413
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.09843
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502
|
|
16 17 18 19
|
|
16 2S 0.06297
|
|
17 3PX 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00322 0.00000 0.00000 0.00017
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.00927
|
|
2 2S -0.02996 0.08398
|
|
3 3S -0.01738 0.03233 0.01248
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.04473 -0.07934 -0.03064 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ -0.00159 -0.00295 -0.00112 0.00000 0.00000
|
|
10 6D 0 -0.01100 0.01607 0.00622 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.04099 0.11377 0.04380 0.00000 0.00000
|
|
16 2S -0.01584 0.07266 0.02791 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00029 0.00370 0.00142 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.07523
|
|
7 5PX 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00275 0.00000 0.00000 0.00011
|
|
10 6D 0 -0.01527 0.00000 0.00000 -0.00055 0.00310
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.10750 0.00000 0.00000 -0.00400 0.02178
|
|
16 2S -0.06848 0.00000 0.00000 -0.00258 0.01385
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ -0.00347 0.00000 0.00000 -0.00013 0.00070
|
|
11 12 13 14 15
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15413
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.09843
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502
|
|
16 17 18 19
|
|
16 2S 0.06297
|
|
17 3PX 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00322 0.00000 0.00000 0.00017
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 2.01853
|
|
2 2S -0.00781 0.16795
|
|
3 3S -0.00549 0.05568 0.02496
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.00299 0.06851 0.02000 0.00000 0.00000
|
|
16 2S -0.00479 0.09032 0.03108 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00003 0.00074 0.00010 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.15046
|
|
7 5PX 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00344 0.00000 0.00000 0.00022
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00621
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.09351 0.00000 0.00000 0.00153 0.02033
|
|
16 2S 0.08643 0.00000 0.00000 0.00216 0.01025
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00073 0.00000 0.00000 -0.00001 -0.00001
|
|
11 12 13 14 15
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.30827
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.13483
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19
|
|
16 2S 0.12594
|
|
17 3PX 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00033
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Li 1S 1.99747 0.99874 0.99874 0.00000
|
|
2 2S 0.37539 0.18769 0.18769 0.00000
|
|
3 3S 0.12633 0.06316 0.06316 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.33457 0.16729 0.16729 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00735 0.00368 0.00368 0.00000
|
|
10 6D 0 0.03678 0.01839 0.01839 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.64398 0.32199 0.32199 0.00000
|
|
16 2S 0.47622 0.23811 0.23811 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00191 0.00096 0.00096 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Li 2.459978 0.417912
|
|
2 H 0.417912 0.704198
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.122110 0.000000
|
|
2 H -0.122110 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 20.3401
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 5.9765 Tot= 5.9765
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -5.5236 YY= -5.5236 ZZ= -6.9207
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.4657 YY= 0.4657 ZZ= -0.9314
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 13.9786 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 4.3129 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 4.3129 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -13.3628 YYYY= -13.3628 ZZZZ= -32.6348 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.4543 XXZZ= -7.6237 YYZZ= -7.6237
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.832780444388D-01 E-N=-2.040675930228D+01 KE= 7.975630312462D+00
|
|
Symmetry A1 KE= 7.975630312462D+00
|
|
Symmetry A2 KE=-8.523332719593D-52
|
|
Symmetry B1 KE= 0.000000000000D+00
|
|
Symmetry B2 KE= 0.000000000000D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -2.452010 3.607080
|
|
2 O -0.299387 0.380736
|
|
3 V 0.001316 0.112983
|
|
4 V 0.042578 0.065683
|
|
5 V 0.042578 0.065683
|
|
6 V 0.100603 0.144529
|
|
7 V 0.152245 0.300029
|
|
8 V 0.178083 0.327465
|
|
9 V 0.178083 0.327465
|
|
10 V 0.284494 0.420173
|
|
11 V 0.363192 0.431606
|
|
12 V 0.363192 0.431606
|
|
13 V 0.366399 0.433650
|
|
14 V 0.366399 0.433650
|
|
15 V 0.581171 0.736418
|
|
16 V 0.920547 1.512673
|
|
17 V 1.782756 1.964067
|
|
18 V 1.782756 1.964067
|
|
19 V 1.952930 2.200691
|
|
Total kinetic energy from orbitals= 7.975630312462D+00
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Li(7) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 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
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) 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 Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1Li1\LOOS\26-Mar-2019\0
|
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ve
|
|
rsion=ES64L-G09RevD.01\State=1-SG\HF=-7.9836835\MP2=-8.0061118\MP3=-8.
|
|
0119456\PUHF=-7.9836835\PMP2-0=-8.0061118\MP4SDQ=-8.013617\CCSD=-8.014
|
|
4189\CCSD(T)=-8.0144189\RMSD=8.824e-09\PG=C*V [C*(H1Li1)]\\@
|
|
|
|
|
|
The chemist is a guest at the physicist's table and
|
|
frequently dines well.
|
|
-- Richard Bersohn
|
|
Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds.
|
|
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Mar 26 00:00:36 2019.
|