1477 lines
83 KiB
Plaintext
1477 lines
83 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=LiF.inp
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Output=LiF.out
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AtFile(1): Li.gbs
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AtFile(1): F.gbs
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8811.inp" -scrdir="/mnt/beegfs/tmpdir/44038/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8812.
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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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9-Apr-2019
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******************************************
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----------------------------------------------
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#p ROCCSD(T,Window=(2,0)) GEN 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=7,11=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=91,37=2/1,4;
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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 Apr 9 11:27:09 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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F 1 LiF
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Variables:
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LiF 1.5636
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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 19
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AtmWgt= 7.0160045 18.9984033
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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 2.6288670
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AtZNuc= 3.0000000 9.0000000
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Leave Link 101 at Tue Apr 9 11:27:09 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 9 0 0.000000 0.000000 1.563596
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---------------------------------------------------------------------
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Stoichiometry FLi
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Framework group C*V[C*(LiF)]
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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 -1.172697
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2 9 0 0.000000 0.000000 0.390899
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
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Leave Link 202 at Tue Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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General basis read from cards: (5D, 7F)
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Centers: 1
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S 8 1.00
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Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04
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Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03
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Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02
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Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01
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Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01
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Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01
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Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01
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Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03
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S 8 1.00
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Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04
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Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04
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Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03
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Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02
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Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02
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Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02
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Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01
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Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01
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S 1 1.00
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Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00
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P 3 1.00
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Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02
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Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01
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Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01
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P 1 1.00
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Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00
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****
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Centers: 2
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S 8 1.00
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Exponent= 1.4710000000D+04 Coefficients= 7.2100000000D-04
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Exponent= 2.2070000000D+03 Coefficients= 5.5530000000D-03
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Exponent= 5.0280000000D+02 Coefficients= 2.8267000000D-02
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Exponent= 1.4260000000D+02 Coefficients= 1.0644400000D-01
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Exponent= 4.6470000000D+01 Coefficients= 2.8681400000D-01
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Exponent= 1.6700000000D+01 Coefficients= 4.4864100000D-01
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Exponent= 6.3560000000D+00 Coefficients= 2.6476100000D-01
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Exponent= 1.3160000000D+00 Coefficients= 1.5333000000D-02
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S 8 1.00
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Exponent= 1.4710000000D+04 Coefficients= -1.6500000000D-04
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Exponent= 2.2070000000D+03 Coefficients= -1.3080000000D-03
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Exponent= 5.0280000000D+02 Coefficients= -6.4950000000D-03
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Exponent= 1.4260000000D+02 Coefficients= -2.6691000000D-02
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Exponent= 4.6470000000D+01 Coefficients= -7.3690000000D-02
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Exponent= 1.6700000000D+01 Coefficients= -1.7077600000D-01
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Exponent= 6.3560000000D+00 Coefficients= -1.1232700000D-01
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Exponent= 1.3160000000D+00 Coefficients= 5.6281400000D-01
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S 1 1.00
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Exponent= 3.8970000000D-01 Coefficients= 1.0000000000D+00
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P 3 1.00
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Exponent= 2.2670000000D+01 Coefficients= 4.4878000000D-02
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Exponent= 4.9770000000D+00 Coefficients= 2.3571800000D-01
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Exponent= 1.3470000000D+00 Coefficients= 5.0852100000D-01
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P 1 1.00
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Exponent= 3.4710000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.6400000000D+00 Coefficients= 1.0000000000D+00
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****
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 5 primitive shells out of 46 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 -2.216075670803
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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 -2.216075670803
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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 -2.216075670803
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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 -2.216075670803
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0.9060000000D+00 0.1000000000D+01
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Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.216075670803
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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 -2.216075670803
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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 -2.216075670803
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0.3242000000D+01 0.1000000000D+01
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Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.216075670803
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0.1239000000D+00 0.1000000000D+01
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Atom F2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 0.738691890268
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0.1471000000D+05 0.7229535153D-03
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0.2207000000D+04 0.5569055564D-02
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0.5028000000D+03 0.2834429748D-01
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0.1426000000D+03 0.1067956983D+00
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0.4647000000D+02 0.2878097307D+00
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0.1670000000D+02 0.4517054881D+00
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0.6356000000D+01 0.2668829077D+00
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Atom F2 Shell 10 S 7 bf 20 - 20 0.000000000000 0.000000000000 0.738691890268
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0.1471000000D+05 0.9329717475D-05
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0.5028000000D+03 0.3153039638D-03
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0.1426000000D+03 -0.3125687006D-02
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0.4647000000D+02 -0.1184270573D-01
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0.1670000000D+02 -0.1257376908D+00
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0.6356000000D+01 -0.9650219096D-01
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0.1316000000D+01 0.1094036315D+01
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Atom F2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 0.738691890268
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0.3897000000D+00 0.1000000000D+01
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Atom F2 Shell 12 P 3 bf 22 - 24 0.000000000000 0.000000000000 0.738691890268
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0.2267000000D+02 0.6483402149D-01
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0.4977000000D+01 0.3405353598D+00
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0.1347000000D+01 0.7346464068D+00
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Atom F2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.738691890268
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0.3471000000D+00 0.1000000000D+01
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Atom F2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.738691890268
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0.1640000000D+01 0.1000000000D+01
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There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 16 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 7 symmetry adapted basis functions of B1 symmetry.
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There are 7 symmetry adapted basis functions of B2 symmetry.
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32 basis functions, 69 primitive gaussians, 34 cartesian basis functions
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6 alpha electrons 6 beta electrons
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nuclear repulsion energy 9.1377746107 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 Apr 9 11:27:09 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= 32 RedAO= T EigKep= 1.11D-01 NBF= 16 2 7 7
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NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
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Leave Link 302 at Tue Apr 9 11:27:09 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 Apr 9 11:27:09 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+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -106.978175112861
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
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(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
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(PI) (PI) (DLTA) (DLTA) (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 Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1001300.
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IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861
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LenX= 33452861 LenY= 33451264
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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= 528 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= -106.869563502051
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DIIS: error= 6.15D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -106.869563502051 IErMin= 1 ErrMin= 6.15D-02
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ErrMax= 6.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01
|
|
IDIUse=3 WtCom= 3.85D-01 WtEn= 6.15D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.314 Goal= None Shift= 0.000
|
|
GapD= 0.314 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=9.43D-03 MaxDP=1.18D-01 OVMax= 1.30D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -106.910474004782 Delta-E= -0.040910502731 Rises=F Damp=T
|
|
DIIS: error= 2.06D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -106.910474004782 IErMin= 2 ErrMin= 2.06D-02
|
|
ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 1.28D-01
|
|
IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01
|
|
Coeff-Com: -0.215D+00 0.122D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.171D+00 0.117D+01
|
|
Gap= 0.460 Goal= None Shift= 0.000
|
|
RMSDP=1.60D-03 MaxDP=2.49D-02 DE=-4.09D-02 OVMax= 5.31D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -106.946334077654 Delta-E= -0.035860072872 Rises=F Damp=F
|
|
DIIS: error= 1.28D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -106.946334077654 IErMin= 3 ErrMin= 1.28D-03
|
|
ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-05 BMatP= 1.08D-02
|
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02
|
|
Coeff-Com: -0.821D-02-0.399D-01 0.105D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.811D-02-0.394D-01 0.105D+01
|
|
Gap= 0.460 Goal= None Shift= 0.000
|
|
RMSDP=1.88D-04 MaxDP=1.99D-03 DE=-3.59D-02 OVMax= 2.27D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -106.946389055494 Delta-E= -0.000054977840 Rises=F Damp=F
|
|
DIIS: error= 2.41D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -106.946389055494 IErMin= 4 ErrMin= 2.41D-04
|
|
ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 6.37D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
|
|
Coeff-Com: 0.671D-02-0.206D-02-0.256D+00 0.125D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.669D-02-0.205D-02-0.255D+00 0.125D+01
|
|
Gap= 0.461 Goal= None Shift= 0.000
|
|
RMSDP=4.91D-05 MaxDP=4.82D-04 DE=-5.50D-05 OVMax= 1.05D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -106.946391892677 Delta-E= -0.000002837184 Rises=F Damp=F
|
|
DIIS: error= 4.61D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -106.946391892677 IErMin= 5 ErrMin= 4.61D-05
|
|
ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 2.05D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.112D-02 0.607D-03 0.417D-01-0.311D+00 0.127D+01
|
|
Coeff: -0.112D-02 0.607D-03 0.417D-01-0.311D+00 0.127D+01
|
|
Gap= 0.461 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-05 MaxDP=1.03D-04 DE=-2.84D-06 OVMax= 2.77D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -106.946392008235 Delta-E= -0.000000115558 Rises=F Damp=F
|
|
DIIS: error= 7.11D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -106.946392008235 IErMin= 6 ErrMin= 7.11D-06
|
|
ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 4.43D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.766D-04 0.307D-05 0.367D-02-0.690D-02-0.158D+00 0.116D+01
|
|
Coeff: -0.766D-04 0.307D-05 0.367D-02-0.690D-02-0.158D+00 0.116D+01
|
|
Gap= 0.461 Goal= None Shift= 0.000
|
|
RMSDP=2.15D-06 MaxDP=2.21D-05 DE=-1.16D-07 OVMax= 5.19D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -106.946392011489 Delta-E= -0.000000003254 Rises=F Damp=F
|
|
DIIS: error= 1.07D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -106.946392011489 IErMin= 7 ErrMin= 1.07D-06
|
|
ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.01D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.368D-04-0.143D-05-0.171D-02 0.886D-02-0.642D-02-0.175D+00
|
|
Coeff-Com: 0.117D+01
|
|
Coeff: 0.368D-04-0.143D-05-0.171D-02 0.886D-02-0.642D-02-0.175D+00
|
|
Coeff: 0.117D+01
|
|
Gap= 0.461 Goal= None Shift= 0.000
|
|
RMSDP=2.60D-07 MaxDP=2.99D-06 DE=-3.25D-09 OVMax= 6.52D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -106.946392011543 Delta-E= -0.000000000054 Rises=F Damp=F
|
|
DIIS: error= 1.93D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -106.946392011543 IErMin= 8 ErrMin= 1.93D-07
|
|
ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-13 BMatP= 1.80D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.113D-04 0.209D-05 0.474D-03-0.249D-02 0.184D-02 0.538D-01
|
|
Coeff-Com: -0.424D+00 0.137D+01
|
|
Coeff: -0.113D-04 0.209D-05 0.474D-03-0.249D-02 0.184D-02 0.538D-01
|
|
Coeff: -0.424D+00 0.137D+01
|
|
Gap= 0.461 Goal= None Shift= 0.000
|
|
RMSDP=4.51D-08 MaxDP=5.08D-07 DE=-5.41D-11 OVMax= 1.16D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -106.946392011545 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 3.58D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -106.946392011545 IErMin= 9 ErrMin= 3.58D-08
|
|
ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-14 BMatP= 6.34D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.180D-05-0.699D-06-0.611D-04 0.319D-03-0.291D-03-0.602D-02
|
|
Coeff-Com: 0.666D-01-0.453D+00 0.139D+01
|
|
Coeff: 0.180D-05-0.699D-06-0.611D-04 0.319D-03-0.291D-03-0.602D-02
|
|
Coeff: 0.666D-01-0.453D+00 0.139D+01
|
|
Gap= 0.461 Goal= None Shift= 0.000
|
|
RMSDP=1.53D-08 MaxDP=1.93D-07 DE=-2.02D-12 OVMax= 2.79D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -106.946392011545 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 2.00D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -106.946392011545 IErMin=10 ErrMin= 2.00D-09
|
|
ErrMax= 2.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-16 BMatP= 3.02D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.635D-07 0.397D-07 0.101D-05-0.529D-05 0.714D-05 0.200D-04
|
|
Coeff-Com: -0.280D-02 0.422D-01-0.204D+00 0.116D+01
|
|
Coeff: -0.635D-07 0.397D-07 0.101D-05-0.529D-05 0.714D-05 0.200D-04
|
|
Coeff: -0.280D-02 0.422D-01-0.204D+00 0.116D+01
|
|
Gap= 0.461 Goal= None Shift= 0.000
|
|
RMSDP=1.64D-09 MaxDP=2.02D-08 DE=-7.11D-14 OVMax= 2.05D-08
|
|
|
|
SCF Done: E(ROHF) = -106.946392012 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.16D-08 -V/T= 2.0003
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.069101595534D+02 PE=-2.763748409931D+02 EE= 5.338051481750D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Apr 9 11:27:10 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= 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
|
|
Range of M.O.s used for correlation: 2 32
|
|
NBasis= 32 NAE= 6 NBE= 6 NFC= 1 NFV= 0
|
|
NROrb= 31 NOA= 5 NOB= 5 NVA= 26 NVB= 26
|
|
Singles contribution to E2= -0.3782640600D-17
|
|
Leave Link 801 at Tue Apr 9 11:27:10 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= 5 LenV= 33366111
|
|
LASXX= 17016 LTotXX= 17016 LenRXX= 17016
|
|
LTotAB= 19855 MaxLAS= 92225 LenRXY= 92225
|
|
NonZer= 99200 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 830137
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(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= 5 LenV= 33366111
|
|
LASXX= 17016 LTotXX= 17016 LenRXX= 92225
|
|
LTotAB= 13908 MaxLAS= 92225 LenRXY= 13908
|
|
NonZer= 99200 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 827029
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.6478454370D-02 E2= -0.2871429462D-01
|
|
alpha-beta T2 = 0.3524069303D-01 E2= -0.1785304073D+00
|
|
beta-beta T2 = 0.6478454370D-02 E2= -0.2871429462D-01
|
|
ANorm= 0.1023815219D+01
|
|
E2 = -0.2359589965D+00 EUMP2 = -0.10718235100807D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.10694639201D+03 E(PMP2)= -0.10718235101D+03
|
|
Leave Link 804 at Tue Apr 9 11:27:10 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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=963130.
|
|
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= 528 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= -0.26490260D-03
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.6336998D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2355315909
|
|
E3= 0.69308384D-03 EROMP3= -0.10718165792D+03
|
|
E4(SDQ)= -0.65028784D-02 ROMP4(SDQ)= -0.10718816080D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.23553082 E(Corr)= -107.18192283
|
|
NORM(A)= 0.10237173D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.8329612D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2354130329
|
|
DE(Corr)= -0.23446481 E(CORR)= -107.18085683 Delta= 1.07D-03
|
|
NORM(A)= 0.10234141D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.5319473D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2370517325
|
|
DE(Corr)= -0.23527257 E(CORR)= -107.18166458 Delta=-8.08D-04
|
|
NORM(A)= 0.10238244D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.2450631D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2585899093
|
|
DE(Corr)= -0.23638816 E(CORR)= -107.18278017 Delta=-1.12D-03
|
|
NORM(A)= 0.11277216D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.0392251D+00 conv= 1.00D-05.
|
|
RLE energy= -0.2394711977
|
|
DE(Corr)= -0.27617622 E(CORR)= -107.22256823 Delta=-3.98D-02
|
|
NORM(A)= 0.10252788D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.0700559D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2410368783
|
|
DE(Corr)= -0.23855834 E(CORR)= -107.18495036 Delta= 3.76D-02
|
|
NORM(A)= 0.10270772D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.2471112D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2407029563
|
|
DE(Corr)= -0.24064298 E(CORR)= -107.18703499 Delta=-2.08D-03
|
|
NORM(A)= 0.10272594D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.7186602D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2407607419
|
|
DE(Corr)= -0.24086253 E(CORR)= -107.18725454 Delta=-2.20D-04
|
|
NORM(A)= 0.10272745D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.4399292D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2407993123
|
|
DE(Corr)= -0.24082851 E(CORR)= -107.18722052 Delta= 3.40D-05
|
|
NORM(A)= 0.10272540D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.2035376D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2408003995
|
|
DE(Corr)= -0.24080089 E(CORR)= -107.18719290 Delta= 2.76D-05
|
|
NORM(A)= 0.10272622D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.8289819D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2408006091
|
|
DE(Corr)= -0.24080104 E(CORR)= -107.18719305 Delta=-1.51D-07
|
|
NORM(A)= 0.10272614D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.4342389D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2408005441
|
|
DE(Corr)= -0.24080065 E(CORR)= -107.18719267 Delta= 3.88D-07
|
|
NORM(A)= 0.10272613D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.6766131D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2408005552
|
|
DE(Corr)= -0.24080060 E(CORR)= -107.18719261 Delta= 5.81D-08
|
|
NORM(A)= 0.10272609D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 9.1497415D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2408005446
|
|
DE(Corr)= -0.24080056 E(CORR)= -107.18719257 Delta= 3.86D-08
|
|
NORM(A)= 0.10272608D+01
|
|
CI/CC converged in 14 iterations to DelEn= 3.86D-08 Conv= 1.00D-07 ErrA1= 9.15D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.25D-02
|
|
Time for triples= 8.35 seconds.
|
|
T4(CCSD)= -0.36837248D-02
|
|
T5(CCSD)= 0.93007290D-03
|
|
CCSD(T)= -0.10718994622D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 11.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
|
|
(PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -26.11409 -2.44532 -1.37315 -0.48983 -0.46472
|
|
Alpha occ. eigenvalues -- -0.46472
|
|
Alpha virt. eigenvalues -- -0.00412 0.04966 0.04966 0.08650 0.14168
|
|
Alpha virt. eigenvalues -- 0.19218 0.19218 0.29154 0.36552 0.36552
|
|
Alpha virt. eigenvalues -- 0.43834 0.43834 0.53668 1.66357 1.79423
|
|
Alpha virt. eigenvalues -- 1.79423 2.60246 3.95537 4.15895 4.15895
|
|
Alpha virt. eigenvalues -- 4.16174 4.16174 4.33268 5.60565 5.60565
|
|
Alpha virt. eigenvalues -- 5.67744
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -26.11409 -2.44532 -1.37315 -0.48983 -0.46472
|
|
1 1 Li 1S -0.00009 0.99622 -0.06890 0.10151 0.00000
|
|
2 2S 0.00112 0.01046 0.03010 -0.09000 0.00000
|
|
3 3S -0.00031 -0.00449 0.00155 0.05331 0.00000
|
|
4 4S 0.00031 0.00120 -0.00345 0.01269 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.13130
|
|
7 5PZ 0.00129 -0.00630 0.03986 -0.07084 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.00862
|
|
10 6PZ -0.00032 0.00282 -0.00423 0.05692 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00134
|
|
13 7PZ -0.00001 -0.00353 0.00281 -0.00815 0.00000
|
|
14 8D 0 0.00069 -0.00091 0.01168 0.02827 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 0.06643
|
|
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 2 F 1S 0.99711 -0.00595 -0.23057 -0.01476 0.00000
|
|
20 2S 0.01486 0.01165 0.48278 0.04752 0.00000
|
|
21 3S -0.00406 0.01290 0.56554 0.02938 0.00000
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 4PY 0.00000 0.00000 0.00000 0.00000 0.62726
|
|
24 4PZ -0.00040 -0.01023 -0.02397 0.63219 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 5PY 0.00000 0.00000 0.00000 0.00000 0.46225
|
|
27 5PZ 0.00047 -0.00319 -0.02740 0.50154 0.00000
|
|
28 6D 0 0.00002 0.00107 0.00374 -0.00944 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00818
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O V V V V
|
|
Eigenvalues -- -0.46472 -0.00412 0.04966 0.04966 0.08650
|
|
1 1 Li 1S 0.00000 -0.08238 0.00000 0.00000 -0.06074
|
|
2 2S 0.00000 -0.12105 0.00000 0.00000 -0.07168
|
|
3 3S 0.00000 0.95291 0.00000 0.00000 0.52678
|
|
4 4S 0.00000 -0.05705 0.00000 0.00000 -0.03571
|
|
5 5PX 0.13130 0.00000 -0.02748 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.02748 0.00000
|
|
7 5PZ 0.00000 -0.19064 0.00000 0.00000 -0.41386
|
|
8 6PX -0.00862 0.00000 1.01093 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 1.01093 0.00000
|
|
10 6PZ 0.00000 -0.40653 0.00000 0.00000 1.07762
|
|
11 7PX 0.00134 0.00000 0.00324 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00324 0.00000
|
|
13 7PZ 0.00000 -0.00065 0.00000 0.00000 0.00703
|
|
14 8D 0 0.00000 0.02562 0.00000 0.00000 -0.15683
|
|
15 8D+1 0.06643 0.00000 -0.10137 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.10137 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 2 F 1S 0.00000 0.00562 0.00000 0.00000 0.01806
|
|
20 2S 0.00000 -0.01312 0.00000 0.00000 -0.06149
|
|
21 3S 0.00000 -0.02114 0.00000 0.00000 -0.00228
|
|
22 4PX 0.62726 0.00000 -0.07111 0.00000 0.00000
|
|
23 4PY 0.00000 0.00000 0.00000 -0.07111 0.00000
|
|
24 4PZ 0.00000 0.02032 0.00000 0.00000 -0.01305
|
|
25 5PX 0.46225 0.00000 -0.05390 0.00000 0.00000
|
|
26 5PY 0.00000 0.00000 0.00000 -0.05390 0.00000
|
|
27 5PZ 0.00000 0.01569 0.00000 0.00000 -0.09477
|
|
28 6D 0 0.00000 -0.00110 0.00000 0.00000 0.00002
|
|
29 6D+1 -0.00818 0.00000 0.00012 0.00000 0.00000
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.14168 0.19218 0.19218 0.29154 0.36552
|
|
1 1 Li 1S -0.11295 0.00000 0.00000 -0.05372 0.00000
|
|
2 2S 1.66948 0.00000 0.00000 1.01358 0.00000
|
|
3 3S -1.52369 0.00000 0.00000 -0.68109 0.00000
|
|
4 4S 0.15464 0.00000 0.00000 0.09023 0.00000
|
|
5 5PX 0.00000 1.23897 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 1.23897 0.00000 0.00000
|
|
7 5PZ -0.62129 0.00000 0.00000 0.83262 0.00000
|
|
8 6PX 0.00000 -0.78362 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.78362 0.00000 0.00000
|
|
10 6PZ 0.30119 0.00000 0.00000 -0.50854 0.00000
|
|
11 7PX 0.00000 -0.00542 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.00542 0.00000 0.00000
|
|
13 7PZ 0.00169 0.00000 0.00000 -0.00783 0.00000
|
|
14 8D 0 0.14343 0.00000 0.00000 -0.61707 0.00000
|
|
15 8D+1 0.00000 -0.26763 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.26763 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 0.99976
|
|
19 2 F 1S -0.00372 0.00000 0.00000 0.02849 0.00000
|
|
20 2S 0.01706 0.00000 0.00000 -0.06294 0.00000
|
|
21 3S -0.02847 0.00000 0.00000 -0.10625 0.00000
|
|
22 4PX 0.00000 -0.09804 0.00000 0.00000 0.00000
|
|
23 4PY 0.00000 0.00000 -0.09804 0.00000 0.00000
|
|
24 4PZ 0.02159 0.00000 0.00000 0.13778 0.00000
|
|
25 5PX 0.00000 -0.08650 0.00000 0.00000 0.00000
|
|
26 5PY 0.00000 0.00000 -0.08650 0.00000 0.00000
|
|
27 5PZ 0.05621 0.00000 0.00000 0.23364 0.00000
|
|
28 6D 0 -0.00023 0.00000 0.00000 -0.00351 0.00000
|
|
29 6D+1 0.00000 -0.00405 0.00000 0.00000 0.00000
|
|
30 6D-1 0.00000 0.00000 -0.00405 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00631
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.36552 0.43834 0.43834 0.53668 1.66357
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 -0.00922 0.19319
|
|
2 2S 0.00000 0.00000 0.00000 1.02375 0.35054
|
|
3 3S 0.00000 0.00000 0.00000 -0.36313 -0.25881
|
|
4 4S 0.00000 0.00000 0.00000 0.06938 -0.00958
|
|
5 5PX 0.00000 0.45969 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.45969 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 1.30627 0.15998
|
|
8 6PX 0.00000 -0.14147 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.14147 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 -0.40015 -0.15966
|
|
11 7PX 0.00000 -0.00217 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.00217 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 -0.01666 -0.04825
|
|
14 8D 0 0.00000 0.00000 0.00000 1.14943 -0.14127
|
|
15 8D+1 0.00000 1.08986 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 1.08986 0.00000 0.00000
|
|
17 8D+2 0.99976 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 F 1S 0.00000 0.00000 0.00000 0.09214 0.00620
|
|
20 2S 0.00000 0.00000 0.00000 -0.04661 -0.04918
|
|
21 3S 0.00000 0.00000 0.00000 -1.28665 0.02332
|
|
22 4PX 0.00000 -0.19556 0.00000 0.00000 0.00000
|
|
23 4PY 0.00000 0.00000 -0.19556 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 0.00000 -0.00093 -0.95779
|
|
25 5PX 0.00000 -0.43415 0.00000 0.00000 0.00000
|
|
26 5PY 0.00000 0.00000 -0.43415 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 0.00000 0.25584 1.12651
|
|
28 6D 0 0.00000 0.00000 0.00000 -0.00627 0.00310
|
|
29 6D+1 0.00000 -0.00364 0.00000 0.00000 0.00000
|
|
30 6D-1 0.00000 0.00000 -0.00364 0.00000 0.00000
|
|
31 6D+2 0.00631 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.79423 1.79423 2.60246 3.95537 4.15895
|
|
1 1 Li 1S 0.00000 0.00000 -0.23843 -1.57334 0.00000
|
|
2 2S 0.00000 0.00000 -0.86068 -0.17936 0.00000
|
|
3 3S 0.00000 0.00000 0.24876 0.11334 0.00000
|
|
4 4S 0.00000 0.00000 0.12482 1.75344 0.00000
|
|
5 5PX -0.34675 0.00000 0.00000 0.00000 0.07436
|
|
6 5PY 0.00000 -0.34675 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.96726 0.08470 0.00000
|
|
8 6PX 0.07183 0.00000 0.00000 0.00000 -0.03383
|
|
9 6PY 0.00000 0.07183 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.24064 -0.03558 0.00000
|
|
11 7PX 0.00417 0.00000 0.00000 0.00000 0.01343
|
|
12 7PY 0.00000 0.00417 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.03935 -0.00966 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.54609 0.02967 0.00000
|
|
15 8D+1 -0.39998 0.00000 0.00000 0.00000 0.07018
|
|
16 8D-1 0.00000 -0.39998 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 2 F 1S 0.00000 0.00000 0.04378 -0.00167 0.00000
|
|
20 2S 0.00000 0.00000 -1.85746 0.15429 0.00000
|
|
21 3S 0.00000 0.00000 2.66429 -0.19506 0.00000
|
|
22 4PX -0.96380 0.00000 0.00000 0.00000 0.03585
|
|
23 4PY 0.00000 -0.96380 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 0.06122 -0.06952 0.00000
|
|
25 5PX 1.29063 0.00000 0.00000 0.00000 -0.07324
|
|
26 5PY 0.00000 1.29063 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 -0.26342 0.15181 0.00000
|
|
28 6D 0 0.00000 0.00000 0.01052 0.71019 0.00000
|
|
29 6D+1 0.01787 0.00000 0.00000 0.00000 1.00155
|
|
30 6D-1 0.00000 0.01787 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 4.15895 4.16174 4.16174 4.33268 5.60565
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 -1.64259 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.18933 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.11090 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 1.85794 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.19621
|
|
6 5PY 0.07436 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.12062 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10193
|
|
9 6PY -0.03383 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 -0.06316 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 1.01117
|
|
12 7PY 0.01343 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 -0.07151 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00919 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02024
|
|
16 8D-1 0.07018 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.04124 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.04124 0.00000 0.00000 0.00000
|
|
19 2 F 1S 0.00000 0.00000 0.00000 -0.00195 0.00000
|
|
20 2S 0.00000 0.00000 0.00000 0.14843 0.00000
|
|
21 3S 0.00000 0.00000 0.00000 -0.18320 0.00000
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 -0.00809
|
|
23 4PY 0.03585 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 0.00000 -0.08696 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.03999
|
|
26 5PY -0.07324 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 0.00000 0.16388 0.00000
|
|
28 6D 0 0.00000 0.00000 0.00000 -0.70344 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01946
|
|
30 6D-1 1.00155 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 1.00059 0.00000 0.00000
|
|
32 6D-2 0.00000 1.00059 0.00000 0.00000 0.00000
|
|
31 32
|
|
V V
|
|
Eigenvalues -- 5.60565 5.67744
|
|
1 1 Li 1S 0.00000 -0.12310
|
|
2 2S 0.00000 0.00143
|
|
3 3S 0.00000 -0.02042
|
|
4 4S 0.00000 0.16758
|
|
5 5PX 0.00000 0.00000
|
|
6 5PY -0.19621 0.00000
|
|
7 5PZ 0.00000 -0.18644
|
|
8 6PX 0.00000 0.00000
|
|
9 6PY 0.10193 0.00000
|
|
10 6PZ 0.00000 0.07717
|
|
11 7PX 0.00000 0.00000
|
|
12 7PY 1.01117 0.00000
|
|
13 7PZ 0.00000 1.01088
|
|
14 8D 0 0.00000 -0.05210
|
|
15 8D+1 0.00000 0.00000
|
|
16 8D-1 -0.02024 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000
|
|
19 2 F 1S 0.00000 -0.00433
|
|
20 2S 0.00000 0.03590
|
|
21 3S 0.00000 0.04091
|
|
22 4PX 0.00000 0.00000
|
|
23 4PY -0.00809 0.00000
|
|
24 4PZ 0.00000 -0.09278
|
|
25 5PX 0.00000 0.00000
|
|
26 5PY 0.03999 0.00000
|
|
27 5PZ 0.00000 0.14775
|
|
28 6D 0 0.00000 -0.04485
|
|
29 6D+1 0.00000 0.00000
|
|
30 6D-1 -0.01946 0.00000
|
|
31 6D+2 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.00751
|
|
2 2S -0.00079 0.00912
|
|
3 3S 0.00083 -0.00480 0.00287
|
|
4 4S 0.00272 -0.00123 0.00067 0.00017
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.01724
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01621 0.00751 -0.00369 -0.00104 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00113
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00888 -0.00522 0.00302 0.00074 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00454 0.00078 -0.00041 -0.00012 0.00000
|
|
14 8D 0 0.00115 -0.00220 0.00153 0.00032 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00872
|
|
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 2 F 1S 0.00836 -0.00456 -0.00143 0.00091 0.00000
|
|
20 2S -0.01684 0.01040 0.00322 -0.00104 0.00000
|
|
21 3S -0.02313 0.01451 0.00239 -0.00156 0.00000
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.08236
|
|
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.05564 -0.05772 0.03371 0.00809 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.06069
|
|
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.04962 -0.04599 0.02671 0.00646 0.00000
|
|
28 6D 0 -0.00015 0.00097 -0.00050 -0.00013 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00107
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.01724
|
|
7 5PZ 0.00000 0.00665
|
|
8 6PX 0.00000 0.00000 0.00007
|
|
9 6PY -0.00113 0.00000 0.00000 0.00007
|
|
10 6PZ 0.00000 -0.00422 0.00000 0.00000 0.00327
|
|
11 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
12 7PY 0.00018 0.00000 0.00000 -0.00001 0.00000
|
|
13 7PZ 0.00000 0.00071 0.00000 0.00000 -0.00049
|
|
14 8D 0 0.00000 -0.00153 0.00000 0.00000 0.00156
|
|
15 8D+1 0.00000 0.00000 -0.00057 0.00000 0.00000
|
|
16 8D-1 0.00872 0.00000 0.00000 -0.00057 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 2 F 1S 0.00000 -0.00682 0.00000 0.00000 -0.00020
|
|
20 2S 0.00000 0.01582 0.00000 0.00000 0.00069
|
|
21 3S 0.00000 0.02037 0.00000 0.00000 -0.00068
|
|
22 4PX 0.00000 0.00000 -0.00541 0.00000 0.00000
|
|
23 4PY 0.08236 0.00000 0.00000 -0.00541 0.00000
|
|
24 4PZ 0.00000 -0.04567 0.00000 0.00000 0.03606
|
|
25 5PX 0.00000 0.00000 -0.00399 0.00000 0.00000
|
|
26 5PY 0.06069 0.00000 0.00000 -0.00399 0.00000
|
|
27 5PZ 0.00000 -0.03660 0.00000 0.00000 0.02865
|
|
28 6D 0 0.00000 0.00081 0.00000 0.00000 -0.00055
|
|
29 6D+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
30 6D-1 -0.00107 0.00000 0.00000 0.00007 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-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 0.00009
|
|
14 8D 0 0.00000 0.00000 -0.00019 0.00094
|
|
15 8D+1 0.00009 0.00000 0.00000 0.00000 0.00441
|
|
16 8D-1 0.00000 0.00009 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 2 F 1S 0.00000 0.00000 -0.00051 -0.00241 0.00000
|
|
20 2S 0.00000 0.00000 0.00093 0.00698 0.00000
|
|
21 3S 0.00000 0.00000 0.00131 0.00742 0.00000
|
|
22 4PX 0.00084 0.00000 0.00000 0.00000 0.04167
|
|
23 4PY 0.00000 0.00084 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 -0.00519 0.01760 0.00000
|
|
25 5PX 0.00062 0.00000 0.00000 0.00000 0.03071
|
|
26 5PY 0.00000 0.00062 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 -0.00415 0.01386 0.00000
|
|
28 6D 0 0.00000 0.00000 0.00008 -0.00022 0.00000
|
|
29 6D+1 -0.00001 0.00000 0.00000 0.00000 -0.00054
|
|
30 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00441
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 F 1S 0.00000 0.00000 0.00000 1.04764
|
|
20 2S 0.00000 0.00000 0.00000 -0.09727 0.23569
|
|
21 3S 0.00000 0.00000 0.00000 -0.13496 0.27452
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 4PY 0.04167 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 0.00000 -0.00414 0.01834
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 5PY 0.03071 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 0.00000 -0.00059 0.01057
|
|
28 6D 0 0.00000 0.00000 0.00000 -0.00071 0.00137
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6D-1 -0.00054 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.32088
|
|
22 4PX 0.00000 0.39345
|
|
23 4PY 0.00000 0.00000 0.39345
|
|
24 4PZ 0.00489 0.00000 0.00000 0.40035
|
|
25 5PX 0.00000 0.28995 0.00000 0.00000 0.21367
|
|
26 5PY 0.00000 0.00000 0.28995 0.00000 0.00000
|
|
27 5PZ -0.00081 0.00000 0.00000 0.31776 0.00000
|
|
28 6D 0 0.00185 0.00000 0.00000 -0.00607 0.00000
|
|
29 6D+1 0.00000 -0.00513 0.00000 0.00000 -0.00378
|
|
30 6D-1 0.00000 0.00000 -0.00513 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 5PY 0.21367
|
|
27 5PZ 0.00000 0.25230
|
|
28 6D 0 0.00000 -0.00484 0.00010
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00007
|
|
30 6D-1 -0.00378 0.00000 0.00000 0.00000 0.00007
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32
|
|
31 6D+2 0.00000
|
|
32 6D-2 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.00751
|
|
2 2S -0.00079 0.00912
|
|
3 3S 0.00083 -0.00480 0.00287
|
|
4 4S 0.00272 -0.00123 0.00067 0.00017
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.01724
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01621 0.00751 -0.00369 -0.00104 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00113
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00888 -0.00522 0.00302 0.00074 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00454 0.00078 -0.00041 -0.00012 0.00000
|
|
14 8D 0 0.00115 -0.00220 0.00153 0.00032 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00872
|
|
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 2 F 1S 0.00836 -0.00456 -0.00143 0.00091 0.00000
|
|
20 2S -0.01684 0.01040 0.00322 -0.00104 0.00000
|
|
21 3S -0.02313 0.01451 0.00239 -0.00156 0.00000
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.08236
|
|
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.05564 -0.05772 0.03371 0.00809 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.06069
|
|
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.04962 -0.04599 0.02671 0.00646 0.00000
|
|
28 6D 0 -0.00015 0.00097 -0.00050 -0.00013 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00107
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.01724
|
|
7 5PZ 0.00000 0.00665
|
|
8 6PX 0.00000 0.00000 0.00007
|
|
9 6PY -0.00113 0.00000 0.00000 0.00007
|
|
10 6PZ 0.00000 -0.00422 0.00000 0.00000 0.00327
|
|
11 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
12 7PY 0.00018 0.00000 0.00000 -0.00001 0.00000
|
|
13 7PZ 0.00000 0.00071 0.00000 0.00000 -0.00049
|
|
14 8D 0 0.00000 -0.00153 0.00000 0.00000 0.00156
|
|
15 8D+1 0.00000 0.00000 -0.00057 0.00000 0.00000
|
|
16 8D-1 0.00872 0.00000 0.00000 -0.00057 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 2 F 1S 0.00000 -0.00682 0.00000 0.00000 -0.00020
|
|
20 2S 0.00000 0.01582 0.00000 0.00000 0.00069
|
|
21 3S 0.00000 0.02037 0.00000 0.00000 -0.00068
|
|
22 4PX 0.00000 0.00000 -0.00541 0.00000 0.00000
|
|
23 4PY 0.08236 0.00000 0.00000 -0.00541 0.00000
|
|
24 4PZ 0.00000 -0.04567 0.00000 0.00000 0.03606
|
|
25 5PX 0.00000 0.00000 -0.00399 0.00000 0.00000
|
|
26 5PY 0.06069 0.00000 0.00000 -0.00399 0.00000
|
|
27 5PZ 0.00000 -0.03660 0.00000 0.00000 0.02865
|
|
28 6D 0 0.00000 0.00081 0.00000 0.00000 -0.00055
|
|
29 6D+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
30 6D-1 -0.00107 0.00000 0.00000 0.00007 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-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 0.00009
|
|
14 8D 0 0.00000 0.00000 -0.00019 0.00094
|
|
15 8D+1 0.00009 0.00000 0.00000 0.00000 0.00441
|
|
16 8D-1 0.00000 0.00009 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 2 F 1S 0.00000 0.00000 -0.00051 -0.00241 0.00000
|
|
20 2S 0.00000 0.00000 0.00093 0.00698 0.00000
|
|
21 3S 0.00000 0.00000 0.00131 0.00742 0.00000
|
|
22 4PX 0.00084 0.00000 0.00000 0.00000 0.04167
|
|
23 4PY 0.00000 0.00084 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 -0.00519 0.01760 0.00000
|
|
25 5PX 0.00062 0.00000 0.00000 0.00000 0.03071
|
|
26 5PY 0.00000 0.00062 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 -0.00415 0.01386 0.00000
|
|
28 6D 0 0.00000 0.00000 0.00008 -0.00022 0.00000
|
|
29 6D+1 -0.00001 0.00000 0.00000 0.00000 -0.00054
|
|
30 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00441
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 F 1S 0.00000 0.00000 0.00000 1.04764
|
|
20 2S 0.00000 0.00000 0.00000 -0.09727 0.23569
|
|
21 3S 0.00000 0.00000 0.00000 -0.13496 0.27452
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 4PY 0.04167 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 0.00000 -0.00414 0.01834
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 5PY 0.03071 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 0.00000 -0.00059 0.01057
|
|
28 6D 0 0.00000 0.00000 0.00000 -0.00071 0.00137
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6D-1 -0.00054 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.32088
|
|
22 4PX 0.00000 0.39345
|
|
23 4PY 0.00000 0.00000 0.39345
|
|
24 4PZ 0.00489 0.00000 0.00000 0.40035
|
|
25 5PX 0.00000 0.28995 0.00000 0.00000 0.21367
|
|
26 5PY 0.00000 0.00000 0.28995 0.00000 0.00000
|
|
27 5PZ -0.00081 0.00000 0.00000 0.31776 0.00000
|
|
28 6D 0 0.00185 0.00000 0.00000 -0.00607 0.00000
|
|
29 6D+1 0.00000 -0.00513 0.00000 0.00000 -0.00378
|
|
30 6D-1 0.00000 0.00000 -0.00513 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 5PY 0.21367
|
|
27 5PZ 0.00000 0.25230
|
|
28 6D 0 0.00000 -0.00484 0.00010
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00007
|
|
30 6D-1 -0.00378 0.00000 0.00000 0.00000 0.00007
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32
|
|
31 6D+2 0.00000
|
|
32 6D-2 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 2.01502
|
|
2 2S -0.00021 0.01823
|
|
3 3S 0.00026 -0.00827 0.00573
|
|
4 4S 0.00498 -0.00048 0.00027 0.00035
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.03448
|
|
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 -0.00142
|
|
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 0.00004
|
|
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 2 F 1S 0.00001 -0.00029 -0.00006 0.00000 0.00000
|
|
20 2S -0.00031 0.00372 0.00081 -0.00002 0.00000
|
|
21 3S -0.00290 0.01072 0.00134 -0.00025 0.00000
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00996
|
|
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ -0.00157 0.00486 -0.00090 -0.00029 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.03747
|
|
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ -0.01824 0.01777 -0.00423 -0.00308 0.00000
|
|
28 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.03448
|
|
7 5PZ 0.00000 0.01330
|
|
8 6PX 0.00000 0.00000 0.00015
|
|
9 6PY -0.00142 0.00000 0.00000 0.00015
|
|
10 6PZ 0.00000 -0.00529 0.00000 0.00000 0.00653
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00017 0.00000 0.00000 -0.00001
|
|
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 2 F 1S 0.00000 -0.00067 0.00000 0.00000 -0.00001
|
|
20 2S 0.00000 0.00859 0.00000 0.00000 0.00014
|
|
21 3S 0.00000 0.02092 0.00000 0.00000 -0.00031
|
|
22 4PX 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
23 4PY 0.00996 0.00000 0.00000 -0.00025 0.00000
|
|
24 4PZ 0.00000 0.00449 0.00000 0.00000 0.00098
|
|
25 5PX 0.00000 0.00000 -0.00111 0.00000 0.00000
|
|
26 5PY 0.03747 0.00000 0.00000 -0.00111 0.00000
|
|
27 5PZ 0.00000 0.00893 0.00000 0.00000 0.00486
|
|
28 6D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6D-1 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-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 0.00017
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00187
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00883
|
|
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 2 F 1S 0.00000 0.00000 0.00000 -0.00033 0.00000
|
|
20 2S 0.00000 0.00000 0.00000 0.00471 0.00000
|
|
21 3S 0.00000 0.00000 0.00007 0.00744 0.00000
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.01105
|
|
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 0.00002 0.00002 0.00000
|
|
25 5PX 0.00002 0.00000 0.00000 0.00000 0.03087
|
|
26 5PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 0.00065 0.00326 0.00000
|
|
28 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00883
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 F 1S 0.00000 0.00000 0.00000 2.09528
|
|
20 2S 0.00000 0.00000 0.00000 -0.04501 0.47139
|
|
21 3S 0.00000 0.00000 0.00000 -0.04994 0.43347
|
|
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 4PY 0.01105 0.00000 0.00000 0.00000 0.00000
|
|
24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 5PY 0.03087 0.00000 0.00000 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.64176
|
|
22 4PX 0.00000 0.78690
|
|
23 4PY 0.00000 0.00000 0.78690
|
|
24 4PZ 0.00000 0.00000 0.00000 0.80069
|
|
25 5PX 0.00000 0.28435 0.00000 0.00000 0.42734
|
|
26 5PY 0.00000 0.00000 0.28435 0.00000 0.00000
|
|
27 5PZ 0.00000 0.00000 0.00000 0.31162 0.00000
|
|
28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 5PY 0.42734
|
|
27 5PZ 0.00000 0.50460
|
|
28 6D 0 0.00000 0.00000 0.00021
|
|
29 6D+1 0.00000 0.00000 0.00000 0.00013
|
|
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32
|
|
31 6D+2 0.00000
|
|
32 6D-2 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Li 1S 1.99703 0.99851 0.99851 0.00000
|
|
2 2S 0.04606 0.02303 0.02303 0.00000
|
|
3 3S -0.00504 -0.00252 -0.00252 0.00000
|
|
4 4S 0.00146 0.00073 0.00073 0.00000
|
|
5 5PX 0.08060 0.04030 0.04030 0.00000
|
|
6 5PY 0.08060 0.04030 0.04030 0.00000
|
|
7 5PZ 0.05045 0.02523 0.02523 0.00000
|
|
8 6PX -0.00263 -0.00132 -0.00132 0.00000
|
|
9 6PY -0.00263 -0.00132 -0.00132 0.00000
|
|
10 6PZ 0.00691 0.00345 0.00345 0.00000
|
|
11 7PX 0.00007 0.00003 0.00003 0.00000
|
|
12 7PY 0.00007 0.00003 0.00003 0.00000
|
|
13 7PZ 0.00107 0.00054 0.00054 0.00000
|
|
14 8D 0 0.01698 0.00849 0.00849 0.00000
|
|
15 8D+1 0.05078 0.02539 0.02539 0.00000
|
|
16 8D-1 0.05078 0.02539 0.02539 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 2 F 1S 1.99899 0.99949 0.99949 0.00000
|
|
20 2S 0.87749 0.43875 0.43875 0.00000
|
|
21 3S 1.06231 0.53116 0.53116 0.00000
|
|
22 4PX 1.09201 0.54600 0.54600 0.00000
|
|
23 4PY 1.09201 0.54600 0.54600 0.00000
|
|
24 4PZ 1.11992 0.55996 0.55996 0.00000
|
|
25 5PX 0.77894 0.38947 0.38947 0.00000
|
|
26 5PY 0.77894 0.38947 0.38947 0.00000
|
|
27 5PZ 0.82615 0.41307 0.41307 0.00000
|
|
28 6D 0 0.00022 0.00011 0.00011 0.00000
|
|
29 6D+1 0.00023 0.00012 0.00012 0.00000
|
|
30 6D-1 0.00023 0.00012 0.00012 0.00000
|
|
31 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Li 2.125463 0.247093
|
|
2 F 0.247093 9.380351
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 F 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.627444 0.000000
|
|
2 F -0.627444 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 0.627444 0.000000
|
|
2 F -0.627444 0.000000
|
|
Electronic spatial extent (au): <R**2>= 30.6409
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -6.4620 Tot= 6.4620
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.1108 YY= -7.1108 ZZ= -0.5697
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.1804 YY= -2.1804 ZZ= 4.3607
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -12.0607 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -1.3255 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.3255 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -6.9424 YYYY= -6.9424 ZZZZ= -6.7808 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.3141 XXZZ= -3.6185 YYZZ= -3.6185
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.137774610674D+00 E-N=-2.763748410037D+02 KE= 1.069101595534D+02
|
|
Symmetry A1 KE= 9.549407758202D+01
|
|
Symmetry A2 KE= 7.360747384959D-53
|
|
Symmetry B1 KE= 5.708040985674D+00
|
|
Symmetry B2 KE= 5.708040985674D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -26.114094 37.250292
|
|
2 O -2.445316 3.593839
|
|
3 O -1.373151 3.894848
|
|
4 O -0.489834 3.008060
|
|
5 O -0.464715 2.854020
|
|
6 O -0.464715 2.854020
|
|
7 V -0.004123 0.095724
|
|
8 V 0.049660 0.101500
|
|
9 V 0.049660 0.101500
|
|
10 V 0.086500 0.128625
|
|
11 V 0.141683 0.349515
|
|
12 V 0.192175 0.406085
|
|
13 V 0.192175 0.406085
|
|
14 V 0.291538 0.598650
|
|
15 V 0.365522 0.433923
|
|
16 V 0.365522 0.433923
|
|
17 V 0.438343 0.759025
|
|
18 V 0.438343 0.759025
|
|
19 V 0.536681 1.013275
|
|
20 V 1.663568 4.882915
|
|
21 V 1.794235 4.825516
|
|
22 V 1.794235 4.825516
|
|
23 V 2.602463 5.836602
|
|
24 V 3.955373 7.556073
|
|
25 V 4.158954 5.761298
|
|
26 V 4.158954 5.761298
|
|
27 V 4.161738 5.745859
|
|
28 V 4.161738 5.745859
|
|
29 V 4.332679 8.090381
|
|
30 V 5.605652 8.200543
|
|
31 V 5.605652 8.200543
|
|
32 V 5.677443 8.280499
|
|
Total kinetic energy from orbitals= 1.069101595534D+02
|
|
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 F(19) 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 F(19) 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 Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-RW\Gen\F1Li1\LOOS\09-Apr-2019\0\\#p
|
|
ROCCSD(T,Window=(2,0)) GEN pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565
|
|
\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.946392\MP2=-107.182351\M
|
|
P3=-107.1816579\PUHF=-106.946392\PMP2-0=-107.182351\MP4SDQ=-107.188160
|
|
8\CCSD=-107.1871926\CCSD(T)=-107.1899462\RMSD=1.636e-09\PG=C*V [C*(Li1
|
|
F1)]\\@
|
|
|
|
|
|
ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS
|
|
TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD
|
|
BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE,
|
|
UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN
|
|
Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:27:55 2019.
|