731 lines
38 KiB
Plaintext
731 lines
38 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=C2_v5z.inp
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Output=C2_v5z.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-39970.inp" -scrdir="/mnt/beegfs/tmpdir/42372/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39971.
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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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1-Apr-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pV5Z 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=16,6=3,11=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 Mon Apr 1 11:09:52 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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C 1 CC
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Variables:
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CC 1.2425
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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= 12 12
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AtmWgt= 12.0000000 12.0000000
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 6.0000000 6.0000000
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Leave Link 101 at Mon Apr 1 11:09:52 2019, MaxMem= 33554432 cpu: 0.3
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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 6 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.242500
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---------------------------------------------------------------------
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Stoichiometry C2
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Framework group D*H[C*(C.C)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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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 6 0 0.000000 0.000000 0.621250
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2 6 0 0.000000 0.000000 -0.621250
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 54.5598479 54.5598479
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Leave Link 202 at Mon Apr 1 11:09:52 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-pV5Z (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 8 primitive shells out of 84 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.173992360055
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0.9677000000D+05 0.4625203266D-04
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0.1450000000D+05 0.3324069183D-03
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0.3300000000D+04 0.1767277677D-02
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0.9358000000D+03 0.7354171702D-02
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0.3062000000D+03 0.2611963959D-01
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0.1113000000D+03 0.7807287867D-01
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0.4390000000D+02 0.1959607249D+00
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0.1840000000D+02 0.3683568961D+00
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0.8054000000D+01 0.4404591813D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.173992360055
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0.9358000000D+03 -0.5149307386D-04
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0.3062000000D+03 -0.1884316386D-03
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0.1113000000D+03 -0.2667334384D-02
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0.4390000000D+02 -0.1333849355D-01
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0.1840000000D+02 -0.7549891227D-01
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0.8054000000D+01 -0.2599952349D+00
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0.3637000000D+01 -0.6974918333D+00
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.173992360055
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0.1656000000D+01 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.173992360055
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0.6333000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.173992360055
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0.2545000000D+00 0.1000000000D+01
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Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.173992360055
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0.1019000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 1.173992360055
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0.1018000000D+03 0.6748259919D-02
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0.2404000000D+02 0.5283486105D-01
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0.7571000000D+01 0.2398548186D+00
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0.2732000000D+01 0.7877211236D+00
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Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.173992360055
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0.1085000000D+01 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.173992360055
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0.4496000000D+00 0.1000000000D+01
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Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.173992360055
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0.1876000000D+00 0.1000000000D+01
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Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.173992360055
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0.7606000000D-01 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.173992360055
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0.3134000000D+01 0.1000000000D+01
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Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.173992360055
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0.1233000000D+01 0.1000000000D+01
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||
|
Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.173992360055
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0.4850000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.173992360055
|
||
|
0.1910000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.173992360055
|
||
|
0.2006000000D+01 0.1000000000D+01
|
||
|
Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.173992360055
|
||
|
0.8380000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.173992360055
|
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|
0.3500000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.173992360055
|
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|
0.1753000000D+01 0.1000000000D+01
|
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Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.173992360055
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|
0.6780000000D+00 0.1000000000D+01
|
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|
Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 1.173992360055
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0.1259000000D+01 0.1000000000D+01
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Atom C2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 -1.173992360055
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0.9677000000D+05 0.4625203266D-04
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0.1450000000D+05 0.3324069183D-03
|
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|
0.3300000000D+04 0.1767277677D-02
|
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0.9358000000D+03 0.7354171702D-02
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0.3062000000D+03 0.2611963959D-01
|
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0.1113000000D+03 0.7807287867D-01
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0.4390000000D+02 0.1959607249D+00
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0.1840000000D+02 0.3683568961D+00
|
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0.8054000000D+01 0.4404591813D+00
|
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Atom C2 Shell 23 S 7 bf 93 - 93 0.000000000000 0.000000000000 -1.173992360055
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|
0.9358000000D+03 -0.5149307386D-04
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0.3062000000D+03 -0.1884316386D-03
|
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|
0.1113000000D+03 -0.2667334384D-02
|
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|
0.4390000000D+02 -0.1333849355D-01
|
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|
0.1840000000D+02 -0.7549891227D-01
|
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0.8054000000D+01 -0.2599952349D+00
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|
0.3637000000D+01 -0.6974918333D+00
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|
Atom C2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -1.173992360055
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0.1656000000D+01 0.1000000000D+01
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|
Atom C2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -1.173992360055
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0.6333000000D+00 0.1000000000D+01
|
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|
Atom C2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -1.173992360055
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|
0.2545000000D+00 0.1000000000D+01
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|
Atom C2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 -1.173992360055
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0.1019000000D+00 0.1000000000D+01
|
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|
Atom C2 Shell 28 P 4 bf 98 - 100 0.000000000000 0.000000000000 -1.173992360055
|
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|
0.1018000000D+03 0.6748259919D-02
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|
0.2404000000D+02 0.5283486105D-01
|
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0.7571000000D+01 0.2398548186D+00
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0.2732000000D+01 0.7877211236D+00
|
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|
Atom C2 Shell 29 P 1 bf 101 - 103 0.000000000000 0.000000000000 -1.173992360055
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|
0.1085000000D+01 0.1000000000D+01
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|
Atom C2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 -1.173992360055
|
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|
0.4496000000D+00 0.1000000000D+01
|
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|
Atom C2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 -1.173992360055
|
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|
0.1876000000D+00 0.1000000000D+01
|
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|
Atom C2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 -1.173992360055
|
||
|
0.7606000000D-01 0.1000000000D+01
|
||
|
Atom C2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 -1.173992360055
|
||
|
0.3134000000D+01 0.1000000000D+01
|
||
|
Atom C2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 -1.173992360055
|
||
|
0.1233000000D+01 0.1000000000D+01
|
||
|
Atom C2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 -1.173992360055
|
||
|
0.4850000000D+00 0.1000000000D+01
|
||
|
Atom C2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 -1.173992360055
|
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|
0.1910000000D+00 0.1000000000D+01
|
||
|
Atom C2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 -1.173992360055
|
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|
0.2006000000D+01 0.1000000000D+01
|
||
|
Atom C2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 -1.173992360055
|
||
|
0.8380000000D+00 0.1000000000D+01
|
||
|
Atom C2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 -1.173992360055
|
||
|
0.3500000000D+00 0.1000000000D+01
|
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|
Atom C2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 -1.173992360055
|
||
|
0.1753000000D+01 0.1000000000D+01
|
||
|
Atom C2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 -1.173992360055
|
||
|
0.6780000000D+00 0.1000000000D+01
|
||
|
Atom C2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 -1.173992360055
|
||
|
0.1259000000D+01 0.1000000000D+01
|
||
|
There are 50 symmetry adapted cartesian basis functions of AG symmetry.
|
||
|
There are 16 symmetry adapted cartesian basis functions of B1G symmetry.
|
||
|
There are 30 symmetry adapted cartesian basis functions of B2G symmetry.
|
||
|
There are 30 symmetry adapted cartesian basis functions of B3G symmetry.
|
||
|
There are 16 symmetry adapted cartesian basis functions of AU symmetry.
|
||
|
There are 50 symmetry adapted cartesian basis functions of B1U symmetry.
|
||
|
There are 30 symmetry adapted cartesian basis functions of B2U symmetry.
|
||
|
There are 30 symmetry adapted cartesian basis functions of B3U symmetry.
|
||
|
There are 34 symmetry adapted basis functions of AG symmetry.
|
||
|
There are 13 symmetry adapted basis functions of B1G symmetry.
|
||
|
There are 22 symmetry adapted basis functions of B2G symmetry.
|
||
|
There are 22 symmetry adapted basis functions of B3G symmetry.
|
||
|
There are 13 symmetry adapted basis functions of AU symmetry.
|
||
|
There are 34 symmetry adapted basis functions of B1U symmetry.
|
||
|
There are 22 symmetry adapted basis functions of B2U symmetry.
|
||
|
There are 22 symmetry adapted basis functions of B3U symmetry.
|
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|
182 basis functions, 298 primitive gaussians, 252 cartesian basis functions
|
||
|
6 alpha electrons 6 beta electrons
|
||
|
nuclear repulsion energy 15.3322973917 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Mon Apr 1 11:09:53 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 182 RedAO= T EigKep= 2.91D-05 NBF= 34 13 22 22 13 34 22 22
|
||
|
NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 34 13 22 22 13 34 22 22
|
||
|
Leave Link 302 at Mon Apr 1 11:09:54 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Mon Apr 1 11:09:54 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 7.61D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -75.4760979451417
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
||
|
Virtual (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG)
|
||
|
(PIG) (PIG) (DLTG) (DLTG) (SGU) (SGU) (PIU) (PIU)
|
||
|
(DLTU) (DLTU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU)
|
||
|
(SGG) (PIG) (PIG) (SGU) (PHIU) (PHIU) (SGG) (DLTG)
|
||
|
(DLTG) (PIU) (PIU) (PHIG) (PHIG) (DLTG) (DLTG)
|
||
|
(DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU)
|
||
|
(DLTU) (DLTU) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU)
|
||
|
(PIU) (SGG) (PIG) (PIG) (?A) (?A) (PHIU) (PHIU)
|
||
|
(DLTG) (DLTG) (?B) (?B) (PIU) (PIU) (SGU) (PHIU)
|
||
|
(PHIU) (PIG) (PIG) (DLTU) (DLTU) (PHIG) (PHIG)
|
||
|
(SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PHIG) (PHIG)
|
||
|
(SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG)
|
||
|
(SGU) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGG)
|
||
|
(PIG) (PIG) (?A) (?A) (PHIU) (PHIU) (?C) (?C)
|
||
|
(?D) (?D) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG)
|
||
|
(SGU) (?B) (?B) (SGG) (PIU) (PIU) (DLTU) (DLTU)
|
||
|
(PIG) (PIG) (SGU) (PHIG) (PHIG) (SGG) (PHIU) (PHIU)
|
||
|
(?A) (?A) (PHIU) (PHIU) (PIU) (PIU) (SGU) (SGG)
|
||
|
(?B) (?B) (DLTG) (DLTG) (PHIG) (PHIG) (PHIG) (PHIG)
|
||
|
(DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU)
|
||
|
(DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG)
|
||
|
(SGU) (SGG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (PIG)
|
||
|
(PIG) (SGU) (SGG) (SGU)
|
||
|
The electronic state of the initial guess is 1-SGG.
|
||
|
Leave Link 401 at Mon Apr 1 11:09:55 2019, MaxMem= 33554432 cpu: 0.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
IVT= 212818 IEndB= 212818 NGot= 33554432 MDV= 33422011
|
||
|
LenX= 33422011 LenY= 33358066
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
Fock matrices will be formed incrementally for 20 cycles.
|
||
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
||
|
|
||
|
Cycle 1 Pass 0 IDiag 1:
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 990000000 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.
|
||
|
E= -75.3262837312204
|
||
|
DIIS: error= 6.49D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -75.3262837312204 IErMin= 1 ErrMin= 6.49D-02
|
||
|
ErrMax= 6.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 1.50D-01
|
||
|
IDIUse=3 WtCom= 3.51D-01 WtEn= 6.49D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.310 Goal= None Shift= 0.000
|
||
|
GapD= 0.310 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=1.19D-03 MaxDP=5.24D-02 OVMax= 1.32D-01
|
||
|
|
||
|
Cycle 2 Pass 0 IDiag 1:
|
||
|
RMSU= 5.67D-04 CP: 9.70D-01
|
||
|
E= -75.3646837002260 Delta-E= -0.038399969006 Rises=F Damp=T
|
||
|
DIIS: error= 2.93D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -75.3646837002260 IErMin= 2 ErrMin= 2.93D-02
|
||
|
ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-02 BMatP= 1.50D-01
|
||
|
IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01
|
||
|
Coeff-Com: -0.876D+00 0.188D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.619D+00 0.162D+01
|
||
|
Gap= 0.333 Goal= None Shift= 0.000
|
||
|
RMSDP=5.15D-04 MaxDP=1.78D-02 DE=-3.84D-02 OVMax= 2.42D-02
|
||
|
|
||
|
Cycle 3 Pass 0 IDiag 1:
|
||
|
RMSU= 2.72D-04 CP: 9.64D-01 1.77D+00
|
||
|
E= -75.4053499110545 Delta-E= -0.040666210828 Rises=F Damp=F
|
||
|
DIIS: error= 4.75D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -75.4053499110545 IErMin= 3 ErrMin= 4.75D-03
|
||
|
ErrMax= 4.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-04 BMatP= 3.84D-02
|
||
|
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.75D-02
|
||
|
Coeff-Com: 0.994D-01-0.247D+00 0.115D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.946D-01-0.236D+00 0.114D+01
|
||
|
Gap= 0.339 Goal= None Shift= 0.000
|
||
|
RMSDP=1.13D-04 MaxDP=7.14D-03 DE=-4.07D-02 OVMax= 1.92D-02
|
||
|
|
||
|
Cycle 4 Pass 0 IDiag 1:
|
||
|
RMSU= 5.69D-05 CP: 9.72D-01 1.75D+00 1.32D+00
|
||
|
E= -75.4063772893765 Delta-E= -0.001027378322 Rises=F Damp=F
|
||
|
DIIS: error= 1.44D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -75.4063772893765 IErMin= 4 ErrMin= 1.44D-03
|
||
|
ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-05 BMatP= 4.52D-04
|
||
|
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02
|
||
|
Coeff-Com: 0.487D-01-0.761D-01-0.466D+00 0.149D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.480D-01-0.750D-01-0.460D+00 0.149D+01
|
||
|
Gap= 0.343 Goal= None Shift= 0.000
|
||
|
RMSDP=6.75D-05 MaxDP=4.31D-03 DE=-1.03D-03 OVMax= 8.97D-03
|
||
|
|
||
|
Cycle 5 Pass 0 IDiag 1:
|
||
|
RMSU= 5.59D-06 CP: 9.76D-01 1.71D+00 1.49D+00 1.55D+00
|
||
|
E= -75.4065226733159 Delta-E= -0.000145383939 Rises=F Damp=F
|
||
|
DIIS: error= 8.36D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -75.4065226733159 IErMin= 5 ErrMin= 8.36D-05
|
||
|
ErrMax= 8.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 6.46D-05
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.359D-02 0.563D-02 0.412D-01-0.172D+00 0.113D+01
|
||
|
Coeff: -0.359D-02 0.563D-02 0.412D-01-0.172D+00 0.113D+01
|
||
|
Gap= 0.344 Goal= None Shift= 0.000
|
||
|
RMSDP=4.06D-06 MaxDP=2.31D-04 DE=-1.45D-04 OVMax= 4.31D-04
|
||
|
|
||
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -75.4065226702182 Delta-E= 0.000000003098 Rises=F Damp=F
|
||
|
DIIS: error= 1.13D-05 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -75.4065226702182 IErMin= 1 ErrMin= 1.13D-05
|
||
|
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 2.70D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.344 Goal= None Shift= 0.000
|
||
|
RMSDP=4.06D-06 MaxDP=2.31D-04 DE= 3.10D-09 OVMax= 2.44D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
RMSU= 6.95D-07 CP: 1.00D+00
|
||
|
E= -75.4065226749023 Delta-E= -0.000000004684 Rises=F Damp=F
|
||
|
DIIS: error= 3.03D-06 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -75.4065226749023 IErMin= 2 ErrMin= 3.03D-06
|
||
|
ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 2.70D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.354D+00 0.135D+01
|
||
|
Coeff: -0.354D+00 0.135D+01
|
||
|
Gap= 0.344 Goal= None Shift= 0.000
|
||
|
RMSDP=1.95D-07 MaxDP=8.43D-06 DE=-4.68D-09 OVMax= 1.07D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
RMSU= 1.11D-07 CP: 1.00D+00 1.23D+00
|
||
|
E= -75.4065226754832 Delta-E= -0.000000000581 Rises=F Damp=F
|
||
|
DIIS: error= 7.80D-07 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -75.4065226754832 IErMin= 3 ErrMin= 7.80D-07
|
||
|
ErrMax= 7.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 2.50D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.450D-01 0.683D-01 0.977D+00
|
||
|
Coeff: -0.450D-01 0.683D-01 0.977D+00
|
||
|
Gap= 0.344 Goal= None Shift= 0.000
|
||
|
RMSDP=2.09D-08 MaxDP=1.23D-06 DE=-5.81D-10 OVMax= 1.99D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
RMSU= 1.90D-08 CP: 1.00D+00 1.22D+00 9.56D-01
|
||
|
E= -75.4065226754967 Delta-E= -0.000000000014 Rises=F Damp=F
|
||
|
DIIS: error= 1.43D-07 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -75.4065226754967 IErMin= 4 ErrMin= 1.43D-07
|
||
|
ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-13 BMatP= 5.90D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.310D-01-0.110D+00-0.644D-01 0.114D+01
|
||
|
Coeff: 0.310D-01-0.110D+00-0.644D-01 0.114D+01
|
||
|
Gap= 0.344 Goal= None Shift= 0.000
|
||
|
RMSDP=1.40D-08 MaxDP=5.65D-07 DE=-1.35D-11 OVMax= 5.89D-07
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
RMSU= 2.80D-09 CP: 1.00D+00 1.21D+00 8.98D-01 1.43D+00
|
||
|
E= -75.4065226754977 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 2.85D-08 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -75.4065226754977 IErMin= 5 ErrMin= 2.85D-08
|
||
|
ErrMax= 2.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-14 BMatP= 5.57D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.303D-02 0.135D-01-0.968D-02-0.245D+00 0.124D+01
|
||
|
Coeff: -0.303D-02 0.135D-01-0.968D-02-0.245D+00 0.124D+01
|
||
|
Gap= 0.344 Goal= None Shift= 0.000
|
||
|
RMSDP=2.58D-09 MaxDP=1.06D-07 DE=-1.05D-12 OVMax= 1.43D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -75.4065226755 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.26D-08 -V/T= 2.0002
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 7.539216546640D+01 PE=-2.064466184594D+02 EE= 4.031563292577D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Mon Apr 1 11:17:27 2019, MaxMem= 33554432 cpu: 285.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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= 7.61D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 2.51D-04
|
||
|
Largest core mixing into a valence orbital is 6.57D-05
|
||
|
Largest valence mixing into a core orbital is 2.51D-04
|
||
|
Largest core mixing into a valence orbital is 6.57D-05
|
||
|
Range of M.O.s used for correlation: 3 182
|
||
|
NBasis= 182 NAE= 6 NBE= 6 NFC= 2 NFV= 0
|
||
|
NROrb= 180 NOA= 4 NOB= 4 NVA= 176 NVB= 176
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.53108980D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.53108980D+02
|
||
|
|
||
|
Singles contribution to E2= -0.9123239933D-15
|
||
|
Leave Link 801 at Mon Apr 1 11:18:17 2019, MaxMem= 33554432 cpu: 31.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 4 LenV= 32346923
|
||
|
LASXX= 1442880 LTotXX= 1442880 LenRXX= 2914632
|
||
|
LTotAB= 1471752 MaxLAS= 12428640 LenRXY= 0
|
||
|
NonZer= 4357512 LenScr= 7208960 LnRSAI= 12428640
|
||
|
LnScr1= 19005440 LExtra= 0 Total= 41557672
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(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= 4 MOrb= 4 LenV= 32346923
|
||
|
LASXX= 1442880 LTotXX= 1442880 LenRXX= 2849306
|
||
|
LTotAB= 1406426 MaxLAS= 12428640 LenRXY= 0
|
||
|
NonZer= 4292186 LenScr= 6881280 LnRSAI= 12428640
|
||
|
LnScr1= 19005440 LExtra= 0 Total= 41164666
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 4.
|
||
|
(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 = 0.2580453902D-01 E2= -0.4520835307D-01
|
||
|
alpha-beta T2 = 0.1611020290D+00 E2= -0.2876756569D+00
|
||
|
beta-beta T2 = 0.2580453902D-01 E2= -0.4520835307D-01
|
||
|
ANorm= 0.1101231632D+01
|
||
|
E2 = -0.3780923630D+00 EUMP2 = -0.75784615038547D+02
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.75406522675D+02 E(PMP2)= -0.75784615039D+02
|
||
|
Leave Link 804 at Mon Apr 1 11:21:43 2019, MaxMem= 33554432 cpu: 130.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 2 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.
|
||
|
Would need an additional 122623077 words for in-memory AO integral storage.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 990000000 NMat= 44 IRICut= 70 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 44 NMatS0= 0 NMatT0= 16 NMatD0= 44 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
MP4(R+Q)= -0.26063288D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.3696173D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3614937819
|
||
|
E3= 0.43424021D-01 EROMP3= -0.75741191018D+02
|
||
|
E4(SDQ)= -0.34032958D-01 ROMP4(SDQ)= -0.75775223975D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.36073163 E(Corr)= -75.767254306
|
||
|
NORM(A)= 0.10904967D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 6.6913767D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3523927298
|
||
|
DE(Corr)= -0.31833267 E(CORR)= -75.724855349 Delta= 4.24D-02
|
||
|
NORM(A)= 0.10855471D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 5.1149936D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3563368189
|
||
|
DE(Corr)= -0.32708671 E(CORR)= -75.733609389 Delta=-8.75D-03
|
||
|
NORM(A)= 0.10914981D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 3.8348895D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3596248635
|
||
|
DE(Corr)= -0.33501467 E(CORR)= -75.741537344 Delta=-7.93D-03
|
||
|
NORM(A)= 0.11346731D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.2156182D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3654561242
|
||
|
DE(Corr)= -0.36891226 E(CORR)= -75.775434933 Delta=-3.39D-02
|
||
|
NORM(A)= 0.11332426D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 5.9814156D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3631982707
|
||
|
DE(Corr)= -0.35997405 E(CORR)= -75.766496721 Delta= 8.94D-03
|
||
|
NORM(A)= 0.11363169D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 7.4666666D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3639093338
|
||
|
DE(Corr)= -0.36381842 E(CORR)= -75.770341092 Delta=-3.84D-03
|
||
|
NORM(A)= 0.11378709D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 2.0238148D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3639204928
|
||
|
DE(Corr)= -0.36392312 E(CORR)= -75.770445796 Delta=-1.05D-04
|
||
|
NORM(A)= 0.11378028D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.2410917D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3638938156
|
||
|
DE(Corr)= -0.36389111 E(CORR)= -75.770413787 Delta= 3.20D-05
|
||
|
NORM(A)= 0.11377621D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 5.7794412D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3639072690
|
||
|
DE(Corr)= -0.36390324 E(CORR)= -75.770425920 Delta=-1.21D-05
|
||
|
NORM(A)= 0.11377758D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 2.3265723D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3639099937
|
||
|
DE(Corr)= -0.36390376 E(CORR)= -75.770426432 Delta=-5.13D-07
|
||
|
NORM(A)= 0.11377958D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 5.9561944D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3639106699
|
||
|
DE(Corr)= -0.36391041 E(CORR)= -75.770433082 Delta=-6.65D-06
|
||
|
NORM(A)= 0.11377984D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 2.1208128D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3639108655
|
||
|
DE(Corr)= -0.36391067 E(CORR)= -75.770433350 Delta=-2.68D-07
|
||
|
NORM(A)= 0.11377981D+01
|
||
|
Iteration Nr. 14
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 8.1830844D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3639104675
|
||
|
DE(Corr)= -0.36391052 E(CORR)= -75.770433199 Delta= 1.52D-07
|
||
|
NORM(A)= 0.11377973D+01
|
||
|
Iteration Nr. 15
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 3.9400500D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3639103428
|
||
|
DE(Corr)= -0.36391042 E(CORR)= -75.770433096 Delta= 1.03D-07
|
||
|
NORM(A)= 0.11377966D+01
|
||
|
Iteration Nr. 16
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.3208092D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3639102381
|
||
|
DE(Corr)= -0.36391027 E(CORR)= -75.770432946 Delta= 1.49D-07
|
||
|
NORM(A)= 0.11377964D+01
|
||
|
Iteration Nr. 17
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
||
|
Norm of the A-vectors is 4.4050486D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.3639102429
|
||
|
DE(Corr)= -0.36391025 E(CORR)= -75.770432924 Delta= 2.27D-08
|
||
|
NORM(A)= 0.11377964D+01
|
||
|
CI/CC converged in 17 iterations to DelEn= 2.27D-08 Conv= 1.00D-07 ErrA1= 4.41D-07 Conv= 1.00D-05
|
||
|
Dominant configurations:
|
||
|
***********************
|
||
|
Spin Case I J A B Value
|
||
|
ABAB 4 4 7 7 -0.281718D+00
|
||
|
Largest amplitude= 2.82D-01
|