625 lines
32 KiB
Plaintext
625 lines
32 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=F2_vqz.inp
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Output=F2_vqz.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42318/Gau-40800.inp" -scrdir="/mnt/beegfs/tmpdir/42318/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40801.
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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-pVQZ 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=2,11=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 13:05:54 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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F
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F 1 FF
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Variables:
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FF 1.38793
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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= 19 19
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AtmWgt= 18.9984033 18.9984033
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 2.6288670 2.6288670
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AtZNuc= 9.0000000 9.0000000
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Leave Link 101 at Mon Apr 1 13:05:55 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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2 9 0 0.000000 0.000000 1.387925
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---------------------------------------------------------------------
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Stoichiometry F2
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Framework group D*H[C*(F.F)]
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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 9 0 0.000000 0.000000 0.693963
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2 9 0 0.000000 0.000000 -0.693963
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676
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Leave Link 202 at Mon Apr 1 13:05:55 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-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 66 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773
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0.7453000000D+05 0.2873600224D-03
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0.1117000000D+05 0.2212038553D-02
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0.2543000000D+04 0.1171492028D-01
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0.7210000000D+03 0.4706365356D-01
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0.2359000000D+03 0.1588429298D+00
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0.8560000000D+02 0.3885366083D+00
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0.3355000000D+02 0.6570324899D+00
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0.5915000000D+01 -0.5118788342D+00
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Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773
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0.1117000000D+05 -0.1141274556D-04
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0.7210000000D+03 -0.5115026431D-03
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0.2359000000D+03 -0.2370727647D-02
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0.8560000000D+02 -0.2583561698D-01
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0.3355000000D+02 -0.1101023293D+00
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0.1393000000D+02 -0.4731854536D+00
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0.5915000000D+01 -0.4549122484D+00
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773
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0.1843000000D+01 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773
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0.7124000000D+00 0.1000000000D+01
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Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.311399203773
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0.2637000000D+00 0.1000000000D+01
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Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.311399203773
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0.8039000000D+02 0.3138418892D-01
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0.1863000000D+02 0.2185767586D+00
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0.5694000000D+01 0.8332559023D+00
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Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.311399203773
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0.1953000000D+01 0.1000000000D+01
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Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.311399203773
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0.6702000000D+00 0.1000000000D+01
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Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.311399203773
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0.2166000000D+00 0.1000000000D+01
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Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.311399203773
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0.5014000000D+01 0.1000000000D+01
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Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.311399203773
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0.1725000000D+01 0.1000000000D+01
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Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.311399203773
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0.5860000000D+00 0.1000000000D+01
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Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.311399203773
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0.3562000000D+01 0.1000000000D+01
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Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.311399203773
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0.1148000000D+01 0.1000000000D+01
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Atom F1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 1.311399203773
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0.2376000000D+01 0.1000000000D+01
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Atom F2 Shell 16 S 8 bf 56 - 56 0.000000000000 0.000000000000 -1.311399203773
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0.7453000000D+05 0.2873600224D-03
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0.1117000000D+05 0.2212038553D-02
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0.2543000000D+04 0.1171492028D-01
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0.7210000000D+03 0.4706365356D-01
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0.2359000000D+03 0.1588429298D+00
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0.8560000000D+02 0.3885366083D+00
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0.3355000000D+02 0.6570324899D+00
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0.5915000000D+01 -0.5118788342D+00
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Atom F2 Shell 17 S 7 bf 57 - 57 0.000000000000 0.000000000000 -1.311399203773
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0.1117000000D+05 -0.1141274556D-04
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0.7210000000D+03 -0.5115026431D-03
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0.2359000000D+03 -0.2370727647D-02
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0.8560000000D+02 -0.2583561698D-01
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0.3355000000D+02 -0.1101023293D+00
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0.1393000000D+02 -0.4731854536D+00
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0.5915000000D+01 -0.4549122484D+00
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Atom F2 Shell 18 S 1 bf 58 - 58 0.000000000000 0.000000000000 -1.311399203773
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0.1843000000D+01 0.1000000000D+01
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Atom F2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 -1.311399203773
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0.7124000000D+00 0.1000000000D+01
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Atom F2 Shell 20 S 1 bf 60 - 60 0.000000000000 0.000000000000 -1.311399203773
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0.2637000000D+00 0.1000000000D+01
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Atom F2 Shell 21 P 3 bf 61 - 63 0.000000000000 0.000000000000 -1.311399203773
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0.8039000000D+02 0.3138418892D-01
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0.1863000000D+02 0.2185767586D+00
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0.5694000000D+01 0.8332559023D+00
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Atom F2 Shell 22 P 1 bf 64 - 66 0.000000000000 0.000000000000 -1.311399203773
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0.1953000000D+01 0.1000000000D+01
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Atom F2 Shell 23 P 1 bf 67 - 69 0.000000000000 0.000000000000 -1.311399203773
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0.6702000000D+00 0.1000000000D+01
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Atom F2 Shell 24 P 1 bf 70 - 72 0.000000000000 0.000000000000 -1.311399203773
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0.2166000000D+00 0.1000000000D+01
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Atom F2 Shell 25 D 1 bf 73 - 77 0.000000000000 0.000000000000 -1.311399203773
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0.5014000000D+01 0.1000000000D+01
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Atom F2 Shell 26 D 1 bf 78 - 82 0.000000000000 0.000000000000 -1.311399203773
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0.1725000000D+01 0.1000000000D+01
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Atom F2 Shell 27 D 1 bf 83 - 87 0.000000000000 0.000000000000 -1.311399203773
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0.5860000000D+00 0.1000000000D+01
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Atom F2 Shell 28 F 1 bf 88 - 94 0.000000000000 0.000000000000 -1.311399203773
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0.3562000000D+01 0.1000000000D+01
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Atom F2 Shell 29 F 1 bf 95 - 101 0.000000000000 0.000000000000 -1.311399203773
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0.1148000000D+01 0.1000000000D+01
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Atom F2 Shell 30 G 1 bf 102 - 110 0.000000000000 0.000000000000 -1.311399203773
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0.2376000000D+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 8 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 16 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 16 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 8 symmetry adapted cartesian basis functions of AU symmetry.
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There are 30 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 16 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 16 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 22 symmetry adapted basis functions of AG symmetry.
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There are 7 symmetry adapted basis functions of B1G symmetry.
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There are 13 symmetry adapted basis functions of B2G symmetry.
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There are 13 symmetry adapted basis functions of B3G symmetry.
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There are 7 symmetry adapted basis functions of AU symmetry.
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There are 22 symmetry adapted basis functions of B1U symmetry.
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There are 13 symmetry adapted basis functions of B2U symmetry.
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There are 13 symmetry adapted basis functions of B3U symmetry.
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110 basis functions, 178 primitive gaussians, 140 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 30.8830445249 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= 1 SFac= 4.00D+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 13:05:55 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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One-electron integral symmetry used in STVInt
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NBasis= 110 RedAO= T EigKep= 6.08D-03 NBF= 22 7 13 13 7 22 13 13
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NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 22 7 13 13 7 22 13 13
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Leave Link 302 at Mon Apr 1 13:05:55 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 13:05:55 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -198.730394690808
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
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(PIG)
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Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG)
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(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
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(SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG)
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(PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PHIU)
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(PHIU) (SGG) (PHIG) (PHIG) (SGU) (DLTU) (DLTU)
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||
|
(DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (PIU)
|
||
|
(PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU)
|
||
|
(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (?A) (?A) (?B)
|
||
|
(?B) (PHIG) (PHIG) (DLTU) (DLTU) (PIU) (PIU) (PIG)
|
||
|
(PIG) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG)
|
||
|
(PHIU) (PHIU) (PHIG) (PHIG) (PIU) (PIU) (DLTU)
|
||
|
(DLTU) (SGG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU)
|
||
|
(PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
|
||
|
(SGG) (SGU)
|
||
|
The electronic state of the initial guess is 1-SGG.
|
||
|
Leave Link 401 at Mon Apr 1 13:05:56 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(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.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23285649.
|
||
|
IVT= 79522 IEndB= 79522 NGot= 33554432 MDV= 28725733
|
||
|
LenX= 28725733 LenY= 28705692
|
||
|
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.
|
||
|
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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -198.734405890131
|
||
|
DIIS: error= 1.09D-01 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -198.734405890131 IErMin= 1 ErrMin= 1.09D-01
|
||
|
ErrMax= 1.09D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-01 BMatP= 2.42D-01
|
||
|
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.758 Goal= None Shift= 0.000
|
||
|
GapD= 0.758 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=8.97D-04 MaxDP=1.91D-02 OVMax= 3.71D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -198.751978475349 Delta-E= -0.017572585218 Rises=F Damp=T
|
||
|
DIIS: error= 5.58D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -198.751978475349 IErMin= 2 ErrMin= 5.58D-02
|
||
|
ErrMax= 5.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-02 BMatP= 2.42D-01
|
||
|
IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01
|
||
|
Coeff-Com: -0.107D+01 0.207D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.472D+00 0.147D+01
|
||
|
Gap= 0.762 Goal= None Shift= 0.000
|
||
|
RMSDP=4.83D-04 MaxDP=1.08D-02 DE=-1.76D-02 OVMax= 6.87D-03
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -198.771034204142 Delta-E= -0.019055728793 Rises=F Damp=F
|
||
|
DIIS: error= 2.26D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -198.771034204142 IErMin= 3 ErrMin= 2.26D-03
|
||
|
ErrMax= 2.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 6.60D-02
|
||
|
IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02
|
||
|
Coeff-Com: 0.110D+00-0.250D+00 0.114D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.108D+00-0.245D+00 0.114D+01
|
||
|
Gap= 0.767 Goal= None Shift= 0.000
|
||
|
RMSDP=5.91D-05 MaxDP=1.04D-03 DE=-1.91D-02 OVMax= 2.82D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -198.771137444704 Delta-E= -0.000103240562 Rises=F Damp=F
|
||
|
DIIS: error= 6.08D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -198.771137444704 IErMin= 4 ErrMin= 6.08D-04
|
||
|
ErrMax= 6.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 1.57D-04
|
||
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03
|
||
|
Coeff-Com: 0.273D-01-0.532D-01-0.867D-02 0.103D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.271D-01-0.529D-01-0.862D-02 0.103D+01
|
||
|
Gap= 0.767 Goal= None Shift= 0.000
|
||
|
RMSDP=9.42D-06 MaxDP=1.61D-04 DE=-1.03D-04 OVMax= 7.58D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -198.771140622392 Delta-E= -0.000003177688 Rises=F Damp=F
|
||
|
DIIS: error= 8.18D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -198.771140622392 IErMin= 5 ErrMin= 8.18D-05
|
||
|
ErrMax= 8.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 4.91D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.284D-02 0.696D-02-0.505D-01 0.130D+00 0.917D+00
|
||
|
Coeff: -0.284D-02 0.696D-02-0.505D-01 0.130D+00 0.917D+00
|
||
|
Gap= 0.767 Goal= None Shift= 0.000
|
||
|
RMSDP=2.07D-06 MaxDP=3.37D-05 DE=-3.18D-06 OVMax= 8.87D-05
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -198.771140751007 Delta-E= -0.000000128615 Rises=F Damp=F
|
||
|
DIIS: error= 8.97D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -198.771140751007 IErMin= 6 ErrMin= 8.97D-06
|
||
|
ErrMax= 8.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 1.97D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.880D-04-0.419D-03 0.932D-02-0.377D-01-0.181D+00 0.121D+01
|
||
|
Coeff: 0.880D-04-0.419D-03 0.932D-02-0.377D-01-0.181D+00 0.121D+01
|
||
|
Gap= 0.767 Goal= None Shift= 0.000
|
||
|
RMSDP=3.74D-07 MaxDP=6.84D-06 DE=-1.29D-07 OVMax= 2.29D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -198.771140753488 Delta-E= -0.000000002482 Rises=F Damp=F
|
||
|
DIIS: error= 9.52D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -198.771140753488 IErMin= 7 ErrMin= 9.52D-07
|
||
|
ErrMax= 9.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 2.05D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.619D-04-0.960D-04-0.909D-03 0.501D-02 0.223D-01-0.221D+00
|
||
|
Coeff-Com: 0.119D+01
|
||
|
Coeff: 0.619D-04-0.960D-04-0.909D-03 0.501D-02 0.223D-01-0.221D+00
|
||
|
Coeff: 0.119D+01
|
||
|
Gap= 0.767 Goal= None Shift= 0.000
|
||
|
RMSDP=3.35D-08 MaxDP=4.88D-07 DE=-2.48D-09 OVMax= 2.12D-06
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -198.771140753512 Delta-E= -0.000000000024 Rises=F Damp=F
|
||
|
DIIS: error= 7.42D-08 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -198.771140753512 IErMin= 8 ErrMin= 7.42D-08
|
||
|
ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 2.12D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.302D-05 0.346D-05 0.960D-04-0.518D-03-0.232D-02 0.262D-01
|
||
|
Coeff-Com: -0.187D+00 0.116D+01
|
||
|
Coeff: -0.302D-05 0.346D-05 0.960D-04-0.518D-03-0.232D-02 0.262D-01
|
||
|
Coeff: -0.187D+00 0.116D+01
|
||
|
Gap= 0.767 Goal= None Shift= 0.000
|
||
|
RMSDP=2.22D-09 MaxDP=4.61D-08 DE=-2.37D-11 OVMax= 1.33D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -198.771140754 A.U. after 8 cycles
|
||
|
NFock= 8 Conv=0.22D-08 -V/T= 2.0007
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.986246850745D+02 PE=-5.382712431955D+02 EE= 1.099923728427D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Mon Apr 1 13:05:59 2019, MaxMem= 33554432 cpu: 3.5
|
||
|
(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= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 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 9.18D-05
|
||
|
Largest core mixing into a valence orbital is 2.20D-05
|
||
|
Largest valence mixing into a core orbital is 9.18D-05
|
||
|
Largest core mixing into a valence orbital is 2.20D-05
|
||
|
Range of M.O.s used for correlation: 3 110
|
||
|
NBasis= 110 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
||
|
NROrb= 108 NOA= 7 NOB= 7 NVA= 101 NVB= 101
|
||
|
Singles contribution to E2= -0.9290305050D-15
|
||
|
Leave Link 801 at Mon Apr 1 13:06:02 2019, MaxMem= 33554432 cpu: 2.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 7 LenV= 32993092
|
||
|
LASXX= 530476 LTotXX= 530476 LenRXX= 1080580
|
||
|
LTotAB= 550104 MaxLAS= 4138344 LenRXY= 0
|
||
|
NonZer= 1611056 LenScr= 2949120 LnRSAI= 4138344
|
||
|
LnScr1= 6553600 LExtra= 0 Total= 14721644
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 7.
|
||
|
(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= 7 LenV= 32993092
|
||
|
LASXX= 530476 LTotXX= 530476 LenRXX= 1011325
|
||
|
LTotAB= 480849 MaxLAS= 4138344 LenRXY= 0
|
||
|
NonZer= 1541801 LenScr= 2883584 LnRSAI= 4138344
|
||
|
LnScr1= 6553600 LExtra= 0 Total= 14586853
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 7.
|
||
|
(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 = 0.1348699200D-01 E2= -0.6934588083D-01
|
||
|
alpha-beta T2 = 0.8313627776D-01 E2= -0.4280769599D+00
|
||
|
beta-beta T2 = 0.1348699200D-01 E2= -0.6934588083D-01
|
||
|
ANorm= 0.1053617702D+01
|
||
|
E2 = -0.5667687216D+00 EUMP2 = -0.19933790947510D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.19877114075D+03 E(PMP2)= -0.19933790948D+03
|
||
|
Leave Link 804 at Mon Apr 1 13:06:14 2019, MaxMem= 33554432 cpu: 11.3
|
||
|
(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.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=23167290.
|
||
|
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= 6105 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= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
MP4(R+Q)= 0.88910469D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 9.3328176D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.5545492679
|
||
|
E3= 0.35976617D-02 EROMP3= -0.19933431181D+03
|
||
|
E4(SDQ)= -0.58702616D-02 ROMP4(SDQ)= -0.19934018208D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.55428001 E(Corr)= -199.32542077
|
||
|
NORM(A)= 0.10498102D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.3208022D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.5533447304
|
||
|
DE(Corr)= -0.55098913 E(CORR)= -199.32212988 Delta= 3.29D-03
|
||
|
NORM(A)= 0.10495975D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.9138652D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.5601136970
|
||
|
DE(Corr)= -0.55603394 E(CORR)= -199.32717469 Delta=-5.04D-03
|
||
|
NORM(A)= 0.10521804D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.2498789D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.5677890194
|
||
|
DE(Corr)= -0.55846852 E(CORR)= -199.32960927 Delta=-2.43D-03
|
||
|
NORM(A)= 0.10587198D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.8279236D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.5669913012
|
||
|
DE(Corr)= -0.56842127 E(CORR)= -199.33956202 Delta=-9.95D-03
|
||
|
NORM(A)= 0.10579199D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 9.1162322D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.5671699029
|
||
|
DE(Corr)= -0.56684885 E(CORR)= -199.33798961 Delta= 1.57D-03
|
||
|
NORM(A)= 0.10581682D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.3836913D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.5671652131
|
||
|
DE(Corr)= -0.56716695 E(CORR)= -199.33830770 Delta=-3.18D-04
|
||
|
NORM(A)= 0.10581763D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 7.3374203D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.5671705729
|
||
|
DE(Corr)= -0.56716993 E(CORR)= -199.33831068 Delta=-2.98D-06
|
||
|
NORM(A)= 0.10581742D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.0420437D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.5671671259
|
||
|
DE(Corr)= -0.56716570 E(CORR)= -199.33830645 Delta= 4.23D-06
|
||
|
NORM(A)= 0.10581738D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 7.3458118D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.5671682107
|
||
|
DE(Corr)= -0.56716708 E(CORR)= -199.33830783 Delta=-1.38D-06
|
||
|
NORM(A)= 0.10581748D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.6999447D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.5671676302
|
||
|
DE(Corr)= -0.56716744 E(CORR)= -199.33830819 Delta=-3.65D-07
|
||
|
NORM(A)= 0.10581750D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.9403421D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.5671678404
|
||
|
DE(Corr)= -0.56716782 E(CORR)= -199.33830857 Delta=-3.80D-07
|
||
|
NORM(A)= 0.10581750D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.0745246D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.5671677655
|
||
|
DE(Corr)= -0.56716775 E(CORR)= -199.33830850 Delta= 7.09D-08
|
||
|
NORM(A)= 0.10581750D+01
|
||
|
CI/CC converged in 13 iterations to DelEn= 7.09D-08 Conv= 1.00D-07 ErrA1= 2.07D-06 Conv= 1.00D-05
|
||
|
Dominant configurations:
|
||
|
***********************
|
||
|
Spin Case I J A B Value
|
||
|
ABAB 7 7 10 10 -0.148059D+00
|
||
|
Largest amplitude= 1.48D-01
|