572 lines
29 KiB
Plaintext
572 lines
29 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=F_v5z.inp
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Output=F_v5z.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-40884.inp" -scrdir="/mnt/beegfs/tmpdir/42437/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40885.
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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 13:19:02 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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F
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 19
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AtmWgt= 18.9984033
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 2.6288670
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AtZNuc= 9.0000000
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Leave Link 101 at Mon Apr 1 13:19:02 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 9 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry F(2)
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Framework group OH[O(F)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 13:19:03 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: 4 primitive shells out of 42 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.2114000000D+06 0.4605822685D-04
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0.3166000000D+05 0.3525048277D-03
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0.7202000000D+04 0.1868892251D-02
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0.2040000000D+04 0.7803531909D-02
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0.6664000000D+03 0.2767040468D-01
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0.2420000000D+03 0.8285532884D-01
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0.9553000000D+02 0.2054285749D+00
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0.4023000000D+02 0.3788492487D+00
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0.1772000000D+02 0.4150473070D+00
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Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2040000000D+04 -0.5245735565D-04
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0.6664000000D+03 -0.3031187592D-03
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0.2420000000D+03 -0.2995108843D-02
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0.9553000000D+02 -0.1654697417D-01
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0.4023000000D+02 -0.8659899077D-01
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0.1772000000D+02 -0.3005950507D+00
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0.8005000000D+01 -0.6468624761D+00
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.3538000000D+01 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1458000000D+01 0.1000000000D+01
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Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.5887000000D+00 0.1000000000D+01
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Atom F1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.2324000000D+00 0.1000000000D+01
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Atom F1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.2419000000D+03 0.6360842762D-02
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0.5717000000D+02 0.5112797166D-01
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0.1813000000D+02 0.2415342769D+00
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0.6624000000D+01 0.7857672218D+00
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Atom F1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.2622000000D+01 0.1000000000D+01
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Atom F1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.1057000000D+01 0.1000000000D+01
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Atom F1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.4176000000D+00 0.1000000000D+01
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Atom F1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.1574000000D+00 0.1000000000D+01
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Atom F1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.7760000000D+01 0.1000000000D+01
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Atom F1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.3032000000D+01 0.1000000000D+01
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Atom F1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.1185000000D+01 0.1000000000D+01
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Atom F1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
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0.4630000000D+00 0.1000000000D+01
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Atom F1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
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0.5398000000D+01 0.1000000000D+01
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Atom F1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
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0.2078000000D+01 0.1000000000D+01
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Atom F1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
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0.8000000000D+00 0.1000000000D+01
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Atom F1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
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0.4338000000D+01 0.1000000000D+01
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Atom F1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
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0.1513000000D+01 0.1000000000D+01
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Atom F1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
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0.2995000000D+01 0.1000000000D+01
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There are 30 symmetry adapted cartesian basis functions of AG symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 6 symmetry adapted cartesian basis functions of AU symmetry.
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There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 20 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 20 symmetry adapted basis functions of AG symmetry.
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There are 8 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 8 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 14 symmetry adapted basis functions of B1U symmetry.
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There are 14 symmetry adapted basis functions of B2U symmetry.
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There are 14 symmetry adapted basis functions of B3U symmetry.
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91 basis functions, 149 primitive gaussians, 126 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Apr 1 13:19:03 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= 91 RedAO= T EigKep= 2.20D-02 NBF= 20 8 8 8 5 14 14 14
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NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
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Leave Link 302 at Mon Apr 1 13:19:03 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Apr 1 13:19:03 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.57D-01 ExpMax= 2.11D+05 ExpMxC= 6.66D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -99.2738379037268
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG)
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(EG) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A)
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(A2U) (?A) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U)
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(T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
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(T1G) (T1G) (T1G) (?A) (?A) (?A) (A2U) (?A) (?A)
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(?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U)
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(T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EU)
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(EU) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G) (T1G) (T1G) (T1G) (?A) (?A) (?A) (?A) (A2U)
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(?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G)
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Leave Link 401 at Mon Apr 1 13:19:04 2019, MaxMem= 33554432 cpu: 0.5
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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=25331683.
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IVT= 68819 IEndB= 68819 NGot= 33554432 MDV= 31245575
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LenX= 31245575 LenY= 31229258
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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= 4186 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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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -99.3950924308603
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DIIS: error= 8.72D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -99.3950924308603 IErMin= 1 ErrMin= 8.72D-02
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ErrMax= 8.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01
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IDIUse=3 WtCom= 1.28D-01 WtEn= 8.72D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.691 Goal= None Shift= 0.000
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GapD= 0.691 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=1.01D-03 MaxDP=3.64D-02 OVMax= 8.64D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4096707209622 Delta-E= -0.014578290102 Rises=F Damp=F
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DIIS: error= 1.31D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -99.4096707209622 IErMin= 2 ErrMin= 1.31D-02
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ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-03 BMatP= 1.26D-01
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IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
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Coeff-Com: 0.194D-03 0.100D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.169D-03 0.100D+01
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Gap= 0.641 Goal= None Shift= 0.000
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RMSDP=4.67D-04 MaxDP=2.20D-02 DE=-1.46D-02 OVMax= 4.16D-02
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4106621445726 Delta-E= -0.000991423610 Rises=F Damp=F
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DIIS: error= 8.87D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -99.4106621445726 IErMin= 3 ErrMin= 8.87D-03
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ErrMax= 8.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-04 BMatP= 2.98D-03
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IDIUse=3 WtCom= 9.11D-01 WtEn= 8.87D-02
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Coeff-Com: -0.215D-01 0.361D+00 0.661D+00
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Coeff-En: 0.000D+00 0.252D+00 0.748D+00
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Coeff: -0.196D-01 0.351D+00 0.669D+00
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Gap= 0.659 Goal= None Shift= 0.000
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RMSDP=1.73D-04 MaxDP=8.21D-03 DE=-9.91D-04 OVMax= 1.60D-02
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4111696762539 Delta-E= -0.000507531681 Rises=F Damp=F
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DIIS: error= 3.22D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -99.4111696762539 IErMin= 4 ErrMin= 3.22D-04
|
|
ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 9.37D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03
|
|
Coeff-Com: 0.263D-02-0.570D-01-0.722D-01 0.113D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.262D-02-0.568D-01-0.720D-01 0.113D+01
|
|
Gap= 0.658 Goal= None Shift= 0.000
|
|
RMSDP=7.78D-06 MaxDP=2.70D-04 DE=-5.08D-04 OVMax= 2.41D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4111704609090 Delta-E= -0.000000784655 Rises=F Damp=F
|
|
DIIS: error= 5.65D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -99.4111704609090 IErMin= 5 ErrMin= 5.65D-05
|
|
ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 1.33D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.687D-03-0.133D-01-0.187D-01 0.157D+00 0.875D+00
|
|
Coeff: 0.687D-03-0.133D-01-0.187D-01 0.157D+00 0.875D+00
|
|
Gap= 0.658 Goal= None Shift= 0.000
|
|
RMSDP=2.02D-06 MaxDP=1.26D-04 DE=-7.85D-07 OVMax= 1.28D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4111704808967 Delta-E= -0.000000019988 Rises=F Damp=F
|
|
DIIS: error= 9.04D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -99.4111704808967 IErMin= 6 ErrMin= 9.04D-06
|
|
ErrMax= 9.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-10 BMatP= 2.89D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.468D-04 0.117D-02 0.728D-03-0.280D-01-0.313D-01 0.106D+01
|
|
Coeff: -0.468D-04 0.117D-02 0.728D-03-0.280D-01-0.313D-01 0.106D+01
|
|
Gap= 0.658 Goal= None Shift= 0.000
|
|
RMSDP=2.02D-07 MaxDP=8.78D-06 DE=-2.00D-08 OVMax= 1.76D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4111704814085 Delta-E= -0.000000000512 Rises=F Damp=F
|
|
DIIS: error= 1.16D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -99.4111704814085 IErMin= 7 ErrMin= 1.16D-06
|
|
ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 6.17D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.245D-05-0.839D-04-0.559D-04 0.384D-02-0.102D-01-0.178D+00
|
|
Coeff-Com: 0.118D+01
|
|
Coeff: 0.245D-05-0.839D-04-0.559D-04 0.384D-02-0.102D-01-0.178D+00
|
|
Coeff: 0.118D+01
|
|
Gap= 0.658 Goal= None Shift= 0.000
|
|
RMSDP=3.40D-08 MaxDP=8.81D-07 DE=-5.12D-10 OVMax= 1.57D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4111704814187 Delta-E= -0.000000000010 Rises=F Damp=F
|
|
DIIS: error= 3.93D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -99.4111704814187 IErMin= 8 ErrMin= 3.93D-08
|
|
ErrMax= 3.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-14 BMatP= 1.34D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.267D-06-0.513D-05-0.541D-05 0.389D-04 0.136D-03 0.242D-02
|
|
Coeff-Com: -0.755D-01 0.107D+01
|
|
Coeff: 0.267D-06-0.513D-05-0.541D-05 0.389D-04 0.136D-03 0.242D-02
|
|
Coeff: -0.755D-01 0.107D+01
|
|
Gap= 0.658 Goal= None Shift= 0.000
|
|
RMSDP=2.47D-09 MaxDP=7.35D-08 DE=-1.02D-11 OVMax= 7.72D-08
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -99.4111704814 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.25D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.941129368962D+01 PE=-2.386655127517D+02 EE= 3.984304858071D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Mon Apr 1 13:19:11 2019, MaxMem= 33554432 cpu: 6.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 1.57D-01 ExpMax= 2.11D+05 ExpMxC= 6.66D+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 9.57D-05
|
|
Largest core mixing into a valence orbital is 1.41D-05
|
|
Largest valence mixing into a core orbital is 1.12D-04
|
|
Largest core mixing into a valence orbital is 3.07D-05
|
|
Range of M.O.s used for correlation: 2 91
|
|
NBasis= 91 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 90 NOA= 4 NOB= 3 NVA= 86 NVB= 87
|
|
Singles contribution to E2= -0.3548864933D-02
|
|
Leave Link 801 at Mon Apr 1 13:19:15 2019, MaxMem= 33554432 cpu: 4.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33025568
|
|
LASXX= 177067 LTotXX= 177067 LenRXX= 177067
|
|
LTotAB= 184967 MaxLAS= 2880360 LenRXY= 2880360
|
|
NonZer= 3107160 LenScr= 5242880 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 8300307
|
|
MaxDsk= -1 SrtSym= F 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= 2 MOrb= 3 LenV= 33025568
|
|
LASXX= 133809 LTotXX= 133809 LenRXX= 2160270
|
|
LTotAB= 127449 MaxLAS= 2160270 LenRXY= 127449
|
|
NonZer= 2330370 LenScr= 3932160 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 6219879
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(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 = 0.5568938582D-02 E2= -0.3598445155D-01
|
|
alpha-beta T2 = 0.2571914827D-01 E2= -0.1793322220D+00
|
|
beta-beta T2 = 0.2789380218D-02 E2= -0.1713499289D-01
|
|
ANorm= 0.1017354576D+01
|
|
E2 = -0.2360005314D+00 EUMP2 = -0.99647171012783D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.99411170481D+02 E(PMP2)= -0.99647171013D+02
|
|
Leave Link 804 at Mon Apr 1 13:19:35 2019, MaxMem= 33554432 cpu: 17.9
|
|
(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=25232586.
|
|
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= 4186 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= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.10826338D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.5029007D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2331929537
|
|
E3= -0.79957937D-02 EROMP3= -0.99655166806D+02
|
|
E4(SDQ)= -0.15976853D-03 ROMP4(SDQ)= -0.99655326575D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.23315813 E(Corr)= -99.644328611
|
|
NORM(A)= 0.10167836D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 8.3940501D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2347323283
|
|
DE(Corr)= -0.24102027 E(CORR)= -99.652190755 Delta=-7.86D-03
|
|
NORM(A)= 0.10170630D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.1209564D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2379164735
|
|
DE(Corr)= -0.24151903 E(CORR)= -99.652689512 Delta=-4.99D-04
|
|
NORM(A)= 0.10178143D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.0113162D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2486549990
|
|
DE(Corr)= -0.24234595 E(CORR)= -99.653516433 Delta=-8.27D-04
|
|
NORM(A)= 0.10212837D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.3391310D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2433017416
|
|
DE(Corr)= -0.24555473 E(CORR)= -99.656725214 Delta=-3.21D-03
|
|
NORM(A)= 0.10194518D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.8360051D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2442815360
|
|
DE(Corr)= -0.24398526 E(CORR)= -99.655155738 Delta= 1.57D-03
|
|
NORM(A)= 0.10197838D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.6928044D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2442790466
|
|
DE(Corr)= -0.24428027 E(CORR)= -99.655450747 Delta=-2.95D-04
|
|
NORM(A)= 0.10197826D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.0724208D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2442797945
|
|
DE(Corr)= -0.24428010 E(CORR)= -99.655450585 Delta= 1.63D-07
|
|
NORM(A)= 0.10197815D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.2912464D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2442797017
|
|
DE(Corr)= -0.24427960 E(CORR)= -99.655450083 Delta= 5.01D-07
|
|
NORM(A)= 0.10197815D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.1410827D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2442797407
|
|
DE(Corr)= -0.24427967 E(CORR)= -99.655450152 Delta=-6.94D-08
|
|
NORM(A)= 0.10197816D+01
|
|
CI/CC converged in 10 iterations to DelEn=-6.94D-08 Conv= 1.00D-07 ErrA1= 7.14D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.41D-02
|