1042 lines
57 KiB
Plaintext
1042 lines
57 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=F.inp
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Output=F.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-33952.inp" -scrdir="/mnt/beegfs/tmpdir/43348/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 33953.
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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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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=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=3/1,4;
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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 Fri Apr 5 14:10:45 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 Fri Apr 5 14:10:45 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 Fri Apr 5 14:10:45 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: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 25 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1471000000D+05 0.7229535153D-03
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0.2207000000D+04 0.5569055564D-02
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0.5028000000D+03 0.2834429748D-01
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0.1426000000D+03 0.1067956983D+00
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0.4647000000D+02 0.2878097307D+00
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0.1670000000D+02 0.4517054881D+00
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0.6356000000D+01 0.2668829077D+00
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Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1471000000D+05 0.9329717475D-05
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0.5028000000D+03 0.3153039638D-03
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0.1426000000D+03 -0.3125687006D-02
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0.4647000000D+02 -0.1184270573D-01
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0.1670000000D+02 -0.1257376908D+00
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0.6356000000D+01 -0.9650219096D-01
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0.1316000000D+01 0.1094036315D+01
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.3897000000D+00 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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0.9863000000D-01 0.1000000000D+01
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Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.2267000000D+02 0.6483402149D-01
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0.4977000000D+01 0.3405353598D+00
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0.1347000000D+01 0.7346464068D+00
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Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.3471000000D+00 0.1000000000D+01
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Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.8502000000D-01 0.1000000000D+01
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Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.1640000000D+01 0.1000000000D+01
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Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
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0.4640000000D+00 0.1000000000D+01
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There are 10 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 8 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 3 symmetry adapted basis functions of B1U symmetry.
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There are 3 symmetry adapted basis functions of B2U symmetry.
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There are 3 symmetry adapted basis functions of B3U symmetry.
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23 basis functions, 43 primitive gaussians, 25 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 Fri Apr 5 14:10:45 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= 23 RedAO= T EigKep= 2.90D-01 NBF= 8 2 2 2 0 3 3 3
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NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3
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Leave Link 302 at Fri Apr 5 14:10:45 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 14:10:45 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 8.50D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+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= -99.2368621300163
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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 (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
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(T2G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
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(EG) (EG)
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Leave Link 401 at Fri Apr 5 14:10:46 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=891095.
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IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322
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LenX= 33519322 LenY= 33518256
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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= 276 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= -99.3665864725840
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DIIS: error= 5.43D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -99.3665864725840 IErMin= 1 ErrMin= 5.43D-02
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ErrMax= 5.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-02 BMatP= 2.96D-02
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IDIUse=3 WtCom= 4.57D-01 WtEn= 5.43D-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= 0.502 Goal= None Shift= 0.000
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GapD= 0.502 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=5.13D-03 MaxDP=7.20D-02 OVMax= 1.04D-01
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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= -99.3742025778936 Delta-E= -0.007616105310 Rises=F Damp=F
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DIIS: error= 1.93D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -99.3742025778936 IErMin= 2 ErrMin= 1.93D-02
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ErrMax= 1.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-03 BMatP= 2.96D-02
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IDIUse=3 WtCom= 8.07D-01 WtEn= 1.93D-01
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Coeff-Com: 0.205D+00 0.795D+00
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Coeff-En: 0.155D+00 0.845D+00
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Coeff: 0.195D+00 0.805D+00
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Gap= 0.463 Goal= None Shift= 0.000
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RMSDP=2.84D-03 MaxDP=4.70D-02 DE=-7.62D-03 OVMax= 6.10D-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= -99.3766653056820 Delta-E= -0.002462727788 Rises=F Damp=F
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DIIS: error= 8.18D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -99.3766653056820 IErMin= 3 ErrMin= 8.18D-03
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ErrMax= 8.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-04 BMatP= 3.72D-03
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IDIUse=3 WtCom= 9.18D-01 WtEn= 8.18D-02
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Coeff-Com: -0.221D-01 0.225D+00 0.797D+00
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Coeff-En: 0.000D+00 0.152D+00 0.848D+00
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Coeff: -0.203D-01 0.219D+00 0.801D+00
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Gap= 0.474 Goal= None Shift= 0.000
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RMSDP=9.59D-04 MaxDP=1.68D-02 DE=-2.46D-03 OVMax= 2.18D-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= -99.3770614742885 Delta-E= -0.000396168606 Rises=F Damp=F
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DIIS: error= 8.50D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -99.3770614742885 IErMin= 4 ErrMin= 8.50D-04
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ErrMax= 8.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-06 BMatP= 4.33D-04
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IDIUse=3 WtCom= 9.91D-01 WtEn= 8.50D-03
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Coeff-Com: -0.781D-02 0.183D-01 0.165D+00 0.824D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.774D-02 0.182D-01 0.164D+00 0.825D+00
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Gap= 0.474 Goal= None Shift= 0.000
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RMSDP=1.50D-04 MaxDP=2.57D-03 DE=-3.96D-04 OVMax= 2.92D-03
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Cycle 5 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= -99.3770686888077 Delta-E= -0.000007214519 Rises=F Damp=F
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DIIS: error= 8.69D-05 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -99.3770686888077 IErMin= 5 ErrMin= 8.69D-05
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ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 7.15D-06
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.116D-02-0.159D-01-0.501D-01 0.179D-01 0.105D+01
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Coeff: 0.116D-02-0.159D-01-0.501D-01 0.179D-01 0.105D+01
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Gap= 0.473 Goal= None Shift= 0.000
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RMSDP=2.02D-05 MaxDP=2.60D-04 DE=-7.21D-06 OVMax= 3.31D-04
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Cycle 6 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= -99.3770688395501 Delta-E= -0.000000150742 Rises=F Damp=F
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DIIS: error= 1.14D-05 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -99.3770688395501 IErMin= 6 ErrMin= 1.14D-05
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ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.37D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.763D-04 0.149D-02 0.372D-02-0.126D-01-0.370D-01 0.104D+01
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Coeff: -0.763D-04 0.149D-02 0.372D-02-0.126D-01-0.370D-01 0.104D+01
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Gap= 0.473 Goal= None Shift= 0.000
|
|
RMSDP=1.68D-06 MaxDP=2.65D-05 DE=-1.51D-07 OVMax= 2.93D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.3770688404608 Delta-E= -0.000000000911 Rises=F Damp=F
|
|
DIIS: error= 1.00D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -99.3770688404608 IErMin= 7 ErrMin= 1.00D-06
|
|
ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-12 BMatP= 1.02D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.687D-05 0.227D-04 0.161D-03 0.224D-02-0.154D-01-0.206D+00
|
|
Coeff-Com: 0.122D+01
|
|
Coeff: -0.687D-05 0.227D-04 0.161D-03 0.224D-02-0.154D-01-0.206D+00
|
|
Coeff: 0.122D+01
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
RMSDP=1.42D-07 MaxDP=1.97D-06 DE=-9.11D-10 OVMax= 2.69D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.3770688404700 Delta-E= -0.000000000009 Rises=F Damp=F
|
|
DIIS: error= 2.21D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -99.3770688404700 IErMin= 8 ErrMin= 2.21D-08
|
|
ErrMax= 2.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-15 BMatP= 6.49D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.433D-06 0.286D-05-0.328D-05-0.272D-03 0.141D-02 0.239D-01
|
|
Coeff-Com: -0.151D+00 0.113D+01
|
|
Coeff: 0.433D-06 0.286D-05-0.328D-05-0.272D-03 0.141D-02 0.239D-01
|
|
Coeff: -0.151D+00 0.113D+01
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
RMSDP=3.04D-09 MaxDP=3.81D-08 DE=-9.24D-12 OVMax= 4.99D-08
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -99.3770688405 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.30D-08 -V/T= 2.0006
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.931783212313D+01 PE=-2.384473038164D+02 EE= 3.975240285284D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 14:10:46 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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
|
|
Range of M.O.s used for correlation: 1 23
|
|
NBasis= 23 NAE= 5 NBE= 4 NFC= 0 NFV= 0
|
|
NROrb= 23 NOA= 5 NOB= 4 NVA= 18 NVB= 19
|
|
Singles contribution to E2= -0.3010988974D-02
|
|
Leave Link 801 at Fri Apr 5 14:10:46 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 33380211
|
|
LASXX= 3250 LTotXX= 3250 LenRXX= 3250
|
|
LTotAB= 4131 MaxLAS= 37375 LenRXY= 37375
|
|
NonZer= 41860 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 761521
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 33380211
|
|
LASXX= 2713 LTotXX= 2713 LenRXX= 29900
|
|
LTotAB= 2087 MaxLAS= 29900 LenRXY= 2087
|
|
NonZer= 33488 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 752883
|
|
MaxDsk= -1 SrtSym= F 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 = 0.5205998555D-02 E2= -0.2711747469D-01
|
|
alpha-beta T2 = 0.2231360841D-01 E2= -0.1175986900D+00
|
|
beta-beta T2 = 0.2583928783D-02 E2= -0.1311549719D-01
|
|
ANorm= 0.1015348127D+01
|
|
E2 = -0.1608426509D+00 EUMP2 = -0.99537911491354D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.99377068840D+02 E(PMP2)= -0.99537911491D+02
|
|
Leave Link 804 at Fri Apr 5 14:10:46 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=862803.
|
|
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= 276 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= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
MP4(R+Q)= 0.11295973D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.0773797D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1594807982
|
|
E3= -0.99184724D-02 EROMP3= -0.99547829964D+02
|
|
E4(SDQ)= -0.15803484D-02 ROMP4(SDQ)= -0.99549410312D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.15946859 E(Corr)= -99.536537430
|
|
NORM(A)= 0.10150425D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 8.8788687D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1607638052
|
|
DE(Corr)= -0.16915449 E(CORR)= -99.546223326 Delta=-9.69D-03
|
|
NORM(A)= 0.10152788D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 7.9973980D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1631602354
|
|
DE(Corr)= -0.16947915 E(CORR)= -99.546547989 Delta=-3.25D-04
|
|
NORM(A)= 0.10158556D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 6.5352112D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1899830076
|
|
DE(Corr)= -0.17003731 E(CORR)= -99.547106148 Delta=-5.58D-04
|
|
NORM(A)= 0.10280785D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.2365385D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1701375491
|
|
DE(Corr)= -0.17704064 E(CORR)= -99.554109482 Delta=-7.00D-03
|
|
NORM(A)= 0.10180447D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.7232973D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1725059832
|
|
DE(Corr)= -0.17186683 E(CORR)= -99.548935674 Delta= 5.17D-03
|
|
NORM(A)= 0.10189847D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 4.8146018D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1725061015
|
|
DE(Corr)= -0.17250533 E(CORR)= -99.549574170 Delta=-6.38D-04
|
|
NORM(A)= 0.10189878D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.7478267D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1725044661
|
|
DE(Corr)= -0.17250639 E(CORR)= -99.549575231 Delta=-1.06D-06
|
|
NORM(A)= 0.10189848D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 4.1423954D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1725052616
|
|
DE(Corr)= -0.17250473 E(CORR)= -99.549573574 Delta= 1.66D-06
|
|
NORM(A)= 0.10189853D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.0837205D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1725052744
|
|
DE(Corr)= -0.17250522 E(CORR)= -99.549574064 Delta=-4.90D-07
|
|
NORM(A)= 0.10189853D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.6555080D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1725052766
|
|
DE(Corr)= -0.17250525 E(CORR)= -99.549574093 Delta=-2.90D-08
|
|
NORM(A)= 0.10189854D+01
|
|
CI/CC converged in 11 iterations to DelEn=-2.90D-08 Conv= 1.00D-07 ErrA1= 2.66D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.82D-02
|
|
Time for triples= 9.53 seconds.
|
|
T4(CCSD)= -0.26445172D-02
|
|
T5(CCSD)= 0.27373302D-03
|
|
CCSD(T)= -0.99551944877D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 14:11:41 2019, MaxMem= 33554432 cpu: 14.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (?A) (?A) (?A)
|
|
Virtual (A1G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G)
|
|
(?A) (?A) (?A) (T2G) (EG) (T2G) (T2G) (EG) (T2G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -26.42205 -1.67048 -0.83547 -0.72992 -0.72992
|
|
Alpha virt. eigenvalues -- 0.22445 0.22790 0.23799 0.23799 1.27721
|
|
Alpha virt. eigenvalues -- 1.28877 1.28877 1.32157 1.32157 1.53461
|
|
Alpha virt. eigenvalues -- 1.60112 1.60112 2.19301 4.69592 4.71910
|
|
Alpha virt. eigenvalues -- 4.71910 4.78973 4.78973
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O O
|
|
Eigenvalues -- -26.42205 -1.67048 -0.83547 -0.72992 -0.72992
|
|
1 1 F 1S 0.99721 -0.23403 0.00000 0.00000 0.00000
|
|
2 2S 0.01435 0.52086 0.00000 0.00000 0.00000
|
|
3 3S -0.00364 0.55119 0.00000 0.00000 0.00000
|
|
4 4S 0.00103 0.01784 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.68865 0.00000
|
|
6 5PY 0.00000 0.00000 0.68865 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.71464
|
|
8 6PX 0.00000 0.00000 0.00000 0.44136 0.00000
|
|
9 6PY 0.00000 0.00000 0.44136 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.42264
|
|
11 7PX 0.00000 0.00000 0.00000 0.04600 0.00000
|
|
12 7PY 0.00000 0.00000 0.04600 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.02140
|
|
14 8D 0 -0.00030 -0.00035 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00002 -0.00316 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--V V V V (T2G)--V
|
|
Eigenvalues -- 0.22445 0.22790 0.23799 0.23799 1.27721
|
|
1 1 F 1S 0.07521 0.00000 0.00000 0.00000 -0.00002
|
|
2 2S -0.08192 0.00000 0.00000 0.00000 -0.02873
|
|
3 3S -0.81216 0.00000 0.00000 0.00000 0.04509
|
|
4 4S 1.39797 0.00000 0.00000 0.00000 -0.02114
|
|
5 5PX 0.00000 0.00000 -0.17338 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.17338 0.00000
|
|
7 5PZ 0.00000 -0.15136 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 -0.33827 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.33827 0.00000
|
|
10 6PZ 0.00000 -0.32417 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 1.13046 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 1.13046 0.00000
|
|
13 7PZ 0.00000 1.13138 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00348 0.00000 0.00000 0.00000 -0.02226
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00687 0.00000 0.00000 0.00000 1.01120
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (T2G)--V (T2G)--V V
|
|
Eigenvalues -- 1.28877 1.28877 1.32157 1.32157 1.53461
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.91882
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.30556
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.50346
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.02233 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.02233 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.02263 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.02263 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 1.01141 0.00000 0.00000 0.00000
|
|
21 9D-1 1.01141 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 1.01156 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 1.01156 0.00000
|
|
16 17 18 19 20
|
|
V V (T2G)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 1.60112 1.60112 2.19301 4.69592 4.71910
|
|
1 1 F 1S 0.00000 0.00000 0.05503 0.00071 0.00000
|
|
2 2S 0.00000 0.00000 -1.75372 -0.01046 0.00000
|
|
3 3S 0.00000 0.00000 2.21945 0.01104 0.00000
|
|
4 4S 0.00000 0.00000 -0.79704 -0.00070 0.00000
|
|
5 5PX -0.93464 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.93464 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 1.29575 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 1.29575 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX -0.50389 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.50389 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.00656 1.16982 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.16985
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.01432 -0.58842 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.58829
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
(T2G)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 4.71910 4.78973 4.78973
|
|
1 1 F 1S 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000
|
|
16 8D-1 1.16985 0.00000 0.00000
|
|
17 8D+2 0.00000 1.16984 0.00000
|
|
18 8D-2 0.00000 0.00000 1.16984
|
|
19 9D 0 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.58829 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.58803 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.58803
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.04920
|
|
2 2S -0.10758 0.27150
|
|
3 3S -0.13262 0.28704 0.30382
|
|
4 4S -0.00315 0.00931 0.00983 0.00032
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.47423
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.30394
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03167
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00021 -0.00019 -0.00019 -0.00001 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00072 -0.00165 -0.00174 -0.00006 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.47423
|
|
7 5PZ 0.00000 0.51071
|
|
8 6PX 0.00000 0.00000 0.19480
|
|
9 6PY 0.30394 0.00000 0.00000 0.19480
|
|
10 6PZ 0.00000 0.30204 0.00000 0.00000 0.17863
|
|
11 7PX 0.00000 0.00000 0.02030 0.00000 0.00000
|
|
12 7PY 0.03167 0.00000 0.00000 0.02030 0.00000
|
|
13 7PZ 0.00000 0.01529 0.00000 0.00000 0.00904
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00212
|
|
12 7PY 0.00000 0.00212
|
|
13 7PZ 0.00000 0.00000 0.00046
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.04920
|
|
2 2S -0.10758 0.27150
|
|
3 3S -0.13262 0.28704 0.30382
|
|
4 4S -0.00315 0.00931 0.00983 0.00032
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.47423
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.30394
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03167
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00021 -0.00019 -0.00019 -0.00001 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00072 -0.00165 -0.00174 -0.00006 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.47423
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.19480
|
|
9 6PY 0.30394 0.00000 0.00000 0.19480
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.02030 0.00000 0.00000
|
|
12 7PY 0.03167 0.00000 0.00000 0.02030 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00212
|
|
12 7PY 0.00000 0.00212
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 F 1S 2.09840
|
|
2 2S -0.04979 0.54301
|
|
3 3S -0.04908 0.45325 0.60765
|
|
4 4S -0.00043 0.00704 0.01415 0.00064
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.94847
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29807
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00789
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.94847
|
|
7 5PZ 0.00000 0.51071
|
|
8 6PX 0.00000 0.00000 0.38960
|
|
9 6PY 0.29807 0.00000 0.00000 0.38960
|
|
10 6PZ 0.00000 0.14810 0.00000 0.00000 0.17863
|
|
11 7PX 0.00000 0.00000 0.02289 0.00000 0.00000
|
|
12 7PY 0.00789 0.00000 0.00000 0.02289 0.00000
|
|
13 7PZ 0.00000 0.00190 0.00000 0.00000 0.00510
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00423
|
|
12 7PY 0.00000 0.00423
|
|
13 7PZ 0.00000 0.00000 0.00046
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00002
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 F 1S 1.99911 0.99955 0.99955 0.00000
|
|
2 2S 0.95351 0.47676 0.47676 0.00000
|
|
3 3S 1.02597 0.51298 0.51298 0.00000
|
|
4 4S 0.02139 0.01069 0.01069 0.00000
|
|
5 5PX 1.25443 0.62722 0.62722 0.00000
|
|
6 5PY 1.25443 0.62722 0.62722 0.00000
|
|
7 5PZ 0.66071 0.66071 0.00000 0.66071
|
|
8 6PX 0.71056 0.35528 0.35528 0.00000
|
|
9 6PY 0.71056 0.35528 0.35528 0.00000
|
|
10 6PZ 0.33183 0.33183 0.00000 0.33183
|
|
11 7PX 0.03501 0.01750 0.01750 0.00000
|
|
12 7PY 0.03501 0.01750 0.01750 0.00000
|
|
13 7PZ 0.00746 0.00746 0.00000 0.00746
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00002 0.00001 0.00001 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 F 9.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 F 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 F 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 F 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 10.3333
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.9480 YY= -4.9480 ZZ= -4.0026
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.3151 YY= -0.3151 ZZ= 0.6303
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -3.1019 YYYY= -3.1019 ZZZZ= -2.0802 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.0340 XXZZ= -0.8637 YYZZ= -0.8637
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-2.384473038246D+02 KE= 9.931783212313D+01
|
|
Symmetry AG KE= 8.270715990940D+01
|
|
Symmetry B1G KE= 3.747881857599D-54
|
|
Symmetry B2G KE= 2.292812116591D-37
|
|
Symmetry B3G KE= 2.292812116591D-37
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 3.468914639154D+00
|
|
Symmetry B2U KE= 6.570878787291D+00
|
|
Symmetry B3U KE= 6.570878787291D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -26.422046 37.261740
|
|
2 (A1G)--O -1.670482 4.091839
|
|
3 O -0.835474 3.285439
|
|
4 O -0.729925 3.285439
|
|
5 O -0.729925 3.468915
|
|
6 (A1G)--V 0.224449 0.608792
|
|
7 V 0.227898 0.402483
|
|
8 V 0.237989 0.455373
|
|
9 V 0.237989 0.455373
|
|
10 (T2G)--V 1.277212 1.605496
|
|
11 (T2G)--V 1.288773 1.604768
|
|
12 (T2G)--V 1.288773 1.604768
|
|
13 (T2G)--V 1.321565 1.604533
|
|
14 (T2G)--V 1.321565 1.604533
|
|
15 V 1.534606 4.446677
|
|
16 V 1.601119 4.577262
|
|
17 V 1.601119 4.577262
|
|
18 (T2G)--V 2.193009 5.503227
|
|
19 (EG)--V 4.695916 6.608063
|
|
20 (T2G)--V 4.719102 6.608234
|
|
21 (T2G)--V 4.719102 6.608234
|
|
22 (EG)--V 4.789730 6.608470
|
|
23 (T2G)--V 4.789730 6.608470
|
|
Total kinetic energy from orbitals= 1.027867467623D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -2.999670 -2.999670 5.999341
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -2.9997 -1506.511 -537.561 -502.518 1.0000 0.0000 0.0000
|
|
1 F(19) Bbb -2.9997 -1506.511 -537.561 -502.518 0.0000 1.0000 0.0000
|
|
Bcc 5.9993 3013.023 1075.121 1005.036 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 14:11:42 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\F1(2)\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri
|
|
nt\\G2\\0,2\F\\Version=ES64L-G09RevD.01\HF=-99.3770688\MP2=-99.5379115
|
|
\MP3=-99.54783\PUHF=-99.3770688\PMP2-0=-99.5379115\MP4SDQ=-99.5494103\
|
|
CCSD=-99.5495741\CCSD(T)=-99.5519449\RMSD=3.037e-09\PG=OH [O(F1)]\\@
|
|
|
|
|
|
LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST
|
|
BE LIVED FORWARD. -- KIRKEGAARD
|
|
Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 14:11:42 2019.
|