1228 lines
71 KiB
Plaintext
1228 lines
71 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=F_vtz.inp
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Output=F_vtz.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-41554.inp" -scrdir="/mnt/beegfs/tmpdir/42437/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41555.
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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-pVTZ 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=1,11=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 15:14:25 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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F
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 19
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AtmWgt= 18.9984033
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 2.6288670
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AtZNuc= 9.0000000
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Leave Link 101 at Mon Apr 1 15:14:25 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry F(2)
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Framework group OH[O(F)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 15:14:25 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-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 26 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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0.1950000000D+05 0.5190024441D-03
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0.2923000000D+04 0.4015781354D-02
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0.6645000000D+03 0.2067746110D-01
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0.1875000000D+03 0.8086901703D-01
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0.6062000000D+02 0.2358075463D+00
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0.2142000000D+02 0.4425823060D+00
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0.7950000000D+01 0.3569628672D+00
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Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.6645000000D+03 -0.3735980873D-04
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0.1875000000D+03 -0.1277472297D-02
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0.6062000000D+02 -0.1082201399D-01
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0.2142000000D+02 -0.7004820894D-01
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0.7950000000D+01 -0.1697466078D+00
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0.8815000000D+00 0.1073026608D+01
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2257000000D+01 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.3041000000D+00 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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0.4388000000D+02 0.4190462069D-01
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0.9926000000D+01 0.2626978417D+00
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0.2930000000D+01 0.7977593735D+00
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Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.9132000000D+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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0.2672000000D+00 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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0.3107000000D+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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0.8550000000D+00 0.1000000000D+01
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Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
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0.1917000000D+01 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 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 6 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 6 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 1 symmetry adapted basis functions of AU symmetry.
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There are 5 symmetry adapted basis functions of B1U symmetry.
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There are 5 symmetry adapted basis functions of B2U symmetry.
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There are 5 symmetry adapted basis functions of B3U symmetry.
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30 basis functions, 52 primitive gaussians, 35 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Apr 1 15:14:25 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= 30 RedAO= T EigKep= 1.55D-01 NBF= 8 2 2 2 1 5 5 5
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NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
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Leave Link 302 at Mon Apr 1 15:14:26 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 15:14:26 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 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= -99.2602164669472
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U)
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(T2U) (T2U) (A2U) (EG) (EG) (T2G) (T2G) (T2G)
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(A1G)
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Leave Link 401 at Mon Apr 1 15:14:27 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2086352.
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IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
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LenX= 33498006 LenY= 33496340
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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= 465 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= -99.3889169145203
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DIIS: error= 8.51D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -99.3889169145203 IErMin= 1 ErrMin= 8.51D-02
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ErrMax= 8.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-02 BMatP= 8.30D-02
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IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-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= 1.149 Goal= None Shift= 0.000
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GapD= 1.149 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=2.96D-03 MaxDP=4.89D-02 OVMax= 5.46D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4003754125873 Delta-E= -0.011458498067 Rises=F Damp=F
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DIIS: error= 9.29D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -99.4003754125873 IErMin= 2 ErrMin= 9.29D-03
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ErrMax= 9.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 8.30D-02
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IDIUse=3 WtCom= 9.07D-01 WtEn= 9.29D-02
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Coeff-Com: -0.116D-01 0.101D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.105D-01 0.101D+01
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Gap= 1.123 Goal= None Shift= 0.000
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RMSDP=6.10D-04 MaxDP=9.37D-03 DE=-1.15D-02 OVMax= 1.35D-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= -99.4007983746726 Delta-E= -0.000422962085 Rises=F Damp=F
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DIIS: error= 5.14D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -99.4007983746726 IErMin= 3 ErrMin= 5.14D-03
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ErrMax= 5.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.36D-03
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IDIUse=3 WtCom= 9.49D-01 WtEn= 5.14D-02
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Coeff-Com: -0.199D-01 0.327D+00 0.693D+00
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Coeff-En: 0.000D+00 0.641D-01 0.936D+00
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Coeff: -0.189D-01 0.313D+00 0.706D+00
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Gap= 1.130 Goal= None Shift= 0.000
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RMSDP=2.31D-04 MaxDP=3.43D-03 DE=-4.23D-04 OVMax= 5.11D-03
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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= -99.4009348243027 Delta-E= -0.000136449630 Rises=F Damp=F
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DIIS: error= 2.22D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -99.4009348243027 IErMin= 4 ErrMin= 2.22D-04
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ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 3.28D-04
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IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
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Coeff-Com: 0.222D-02-0.480D-01-0.719D-01 0.112D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.222D-02-0.479D-01-0.717D-01 0.112D+01
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Gap= 1.130 Goal= None Shift= 0.000
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RMSDP=1.37D-05 MaxDP=1.77D-04 DE=-1.36D-04 OVMax= 1.76D-04
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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= -99.4009352519259 Delta-E= -0.000000427623 Rises=F Damp=F
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DIIS: error= 2.16D-05 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -99.4009352519259 IErMin= 5 ErrMin= 2.16D-05
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ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 6.04D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.113D-03-0.105D-02-0.561D-02-0.992D-01 0.111D+01
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Coeff: 0.113D-03-0.105D-02-0.561D-02-0.992D-01 0.111D+01
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Gap= 1.130 Goal= None Shift= 0.000
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RMSDP=2.20D-06 MaxDP=2.47D-05 DE=-4.28D-07 OVMax= 2.44D-05
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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= -99.4009352588288 Delta-E= -0.000000006903 Rises=F Damp=F
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DIIS: error= 5.29D-06 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -99.4009352588288 IErMin= 6 ErrMin= 5.29D-06
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ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 8.40D-09
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.800D-05 0.262D-03 0.461D-05 0.762D-02-0.151D+00 0.114D+01
|
|
Coeff: -0.800D-05 0.262D-03 0.461D-05 0.762D-02-0.151D+00 0.114D+01
|
|
Gap= 1.130 Goal= None Shift= 0.000
|
|
RMSDP=2.53D-07 MaxDP=4.20D-06 DE=-6.90D-09 OVMax= 6.61D-06
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4009352589278 Delta-E= -0.000000000099 Rises=F Damp=F
|
|
DIIS: error= 1.45D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -99.4009352589278 IErMin= 7 ErrMin= 1.45D-07
|
|
ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 2.22D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.332D-05-0.835D-04-0.423D-04-0.163D-03 0.195D-01-0.188D+00
|
|
Coeff-Com: 0.117D+01
|
|
Coeff: 0.332D-05-0.835D-04-0.423D-04-0.163D-03 0.195D-01-0.188D+00
|
|
Coeff: 0.117D+01
|
|
Gap= 1.130 Goal= None Shift= 0.000
|
|
RMSDP=7.24D-09 MaxDP=1.01D-07 DE=-9.89D-11 OVMax= 1.21D-07
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -99.4009352589 A.U. after 7 cycles
|
|
NFock= 7 Conv=0.72D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.940286610537D+01 PE=-2.386667343061D+02 EE= 3.986293294183D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Mon Apr 1 15:14:28 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 9.13D-05
|
|
Largest core mixing into a valence orbital is 1.42D-05
|
|
Largest valence mixing into a core orbital is 1.08D-04
|
|
Largest core mixing into a valence orbital is 3.07D-05
|
|
Range of M.O.s used for correlation: 2 30
|
|
NBasis= 30 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 29 NOA= 4 NOB= 3 NVA= 25 NVB= 26
|
|
Singles contribution to E2= -0.3402490301D-02
|
|
Leave Link 801 at Mon Apr 1 15:14:28 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33320593
|
|
LASXX= 5449 LTotXX= 5449 LenRXX= 5449
|
|
LTotAB= 6378 MaxLAS= 73080 LenRXY= 73080
|
|
NonZer= 82824 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 799425
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 3 LenV= 33320593
|
|
LASXX= 4198 LTotXX= 4198 LenRXX= 54810
|
|
LTotAB= 3629 MaxLAS= 54810 LenRXY= 3629
|
|
NonZer= 62118 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 779335
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.5227350930D-02 E2= -0.3317156486D-01
|
|
alpha-beta T2 = 0.2343033081D-01 E2= -0.1524412903D+00
|
|
beta-beta T2 = 0.2592573030D-02 E2= -0.1573103881D-01
|
|
ANorm= 0.1015913592D+01
|
|
E2 = -0.2047463843D+00 EUMP2 = -0.99605681643240D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.99400935259D+02 E(PMP2)= -0.99605681643D+02
|
|
Leave Link 804 at Mon Apr 1 15:14:29 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083.
|
|
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.12250984D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0606294D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2027207435
|
|
E3= -0.10204764D-01 EROMP3= -0.99615886407D+02
|
|
E4(SDQ)= -0.68641260D-03 ROMP4(SDQ)= -0.99616572819D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20269970 E(Corr)= -99.603634962
|
|
NORM(A)= 0.10155207D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 8.1222189D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2040486819
|
|
DE(Corr)= -0.21274648 E(CORR)= -99.613681735 Delta=-1.00D-02
|
|
NORM(A)= 0.10157355D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.3170295D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2090772956
|
|
DE(Corr)= -0.21304947 E(CORR)= -99.613984730 Delta=-3.03D-04
|
|
NORM(A)= 0.10167306D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.3437609D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2177751710
|
|
DE(Corr)= -0.21415751 E(CORR)= -99.615092769 Delta=-1.11D-03
|
|
NORM(A)= 0.10189009D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.2670589D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2150316682
|
|
DE(Corr)= -0.21620108 E(CORR)= -99.617136339 Delta=-2.04D-03
|
|
NORM(A)= 0.10181929D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.5502976D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2157438069
|
|
DE(Corr)= -0.21557634 E(CORR)= -99.616511601 Delta= 6.25D-04
|
|
NORM(A)= 0.10183798D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.1379733D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2157425462
|
|
DE(Corr)= -0.21574294 E(CORR)= -99.616678195 Delta=-1.67D-04
|
|
NORM(A)= 0.10183793D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.4484547D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2157424940
|
|
DE(Corr)= -0.21574246 E(CORR)= -99.616677723 Delta= 4.72D-07
|
|
NORM(A)= 0.10183792D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.0241739D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2157424646
|
|
DE(Corr)= -0.21574245 E(CORR)= -99.616677711 Delta= 1.20D-08
|
|
NORM(A)= 0.10183792D+01
|
|
CI/CC converged in 9 iterations to DelEn= 1.20D-08 Conv= 1.00D-07 ErrA1= 7.02D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.10D-02
|
|
Time for triples= 17.28 seconds.
|
|
T4(CCSD)= -0.37014798D-02
|
|
T5(CCSD)= 0.72659867D-04
|
|
CCSD(T)= -0.99620306531D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 15:17:47 2019, MaxMem= 33554432 cpu: 20.9
|
|
(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 (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
|
|
(?B) (?B) (?B) (?B) (?B) (?B) (A2U) (?B) (?B)
|
|
(?B) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -26.40189 -1.66057 -0.82961 -0.72506 -0.72506
|
|
Alpha virt. eigenvalues -- 0.85586 0.90464 0.90464 1.13387 2.15028
|
|
Alpha virt. eigenvalues -- 2.16934 2.16934 2.22129 2.22129 4.91385
|
|
Alpha virt. eigenvalues -- 4.99998 4.99998 7.25632 7.26706 7.26706
|
|
Alpha virt. eigenvalues -- 7.29947 7.29947 7.35301 7.35301 8.68304
|
|
Alpha virt. eigenvalues -- 8.71074 8.71074 8.78888 8.78888 9.47796
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O O
|
|
Eigenvalues -- -26.40189 -1.66057 -0.82961 -0.72506 -0.72506
|
|
1 1 F 1S 0.97696 -0.22681 0.00000 0.00000 0.00000
|
|
2 2S -0.00752 0.56387 0.00000 0.00000 0.00000
|
|
3 3S 0.04319 0.17163 0.00000 0.00000 0.00000
|
|
4 4S 0.00228 0.36950 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.39547 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.39547 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.40678
|
|
8 6PX 0.00000 0.00000 0.48299 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.48299 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.50452
|
|
11 7PX 0.00000 0.00000 0.34250 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.34250 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.30236
|
|
14 8D 0 -0.00016 -0.00039 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 -0.00018 -0.00226 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
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00762
|
|
25 10F+1 0.00000 0.00000 0.00294 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00294 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V (A1G)--V (EG)--V
|
|
Eigenvalues -- 0.85586 0.90464 0.90464 1.13387 2.15028
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.03683 0.00217
|
|
2 2S 0.00000 0.00000 0.00000 -1.34759 0.01631
|
|
3 3S 0.00000 0.00000 0.00000 -0.24596 -0.00347
|
|
4 4S 0.00000 0.00000 0.00000 1.65895 -0.01244
|
|
5 5PX 0.00000 0.00000 -0.25210 0.00000 0.00000
|
|
6 5PY 0.00000 -0.25210 0.00000 0.00000 0.00000
|
|
7 5PZ -0.23569 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 -0.72514 0.00000 0.00000
|
|
9 6PY 0.00000 -0.72514 0.00000 0.00000 0.00000
|
|
10 6PZ -0.71095 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 1.19089 0.00000 0.00000
|
|
12 7PY 0.00000 1.19089 0.00000 0.00000 0.00000
|
|
13 7PZ 1.20324 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.00474 -0.00996
|
|
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 0.00879 1.00497
|
|
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
|
|
24 10F 0 -0.00224 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 -0.00188 0.00000 0.00000
|
|
26 10F-1 0.00000 -0.00188 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V V
|
|
Eigenvalues -- 2.16934 2.16934 2.22129 2.22129 4.91385
|
|
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 -1.21675
|
|
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 1.41936
|
|
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 -0.56923
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 -0.00996 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.00996 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.00970 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00970 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 1.00499 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 1.00499 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 1.00487 0.00000
|
|
23 9D-2 0.00000 0.00000 1.00487 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00750
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 4.99998 4.99998 7.25632 7.26706 7.26706
|
|
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 -1.21719 0.00000 0.00605 0.00000
|
|
6 5PY -1.21719 0.00000 0.00000 0.00000 0.00605
|
|
7 5PZ 0.00000 0.00000 0.00550 0.00000 0.00000
|
|
8 6PX 0.00000 1.41971 0.00000 -0.01175 0.00000
|
|
9 6PY 1.41971 0.00000 0.00000 0.00000 -0.01175
|
|
10 6PZ 0.00000 0.00000 -0.01609 0.00000 0.00000
|
|
11 7PX 0.00000 -0.57246 0.00000 0.00484 0.00000
|
|
12 7PY -0.57246 0.00000 0.00000 0.00000 0.00484
|
|
13 7PZ 0.00000 0.00000 0.00466 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
|
|
24 10F 0 0.00000 0.00000 0.99994 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00632 0.00000 0.99997 0.00000
|
|
26 10F-1 0.00632 0.00000 0.00000 0.00000 0.99997
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(A2U)--V V V V (T2G)--V
|
|
Eigenvalues -- 7.29947 7.29947 7.35301 7.35301 8.68304
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.02348
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.06005
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.04699
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.03030
|
|
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 0.00000
|
|
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 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 1.15844
|
|
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 -0.57656
|
|
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
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 1.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
26 27 28 29 30
|
|
(T2G)--V (T2G)--V (T2G)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 8.71074 8.71074 8.78888 8.78888 9.47796
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 1.19294
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.75991
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.41297
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.18197
|
|
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 0.00000
|
|
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 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.02303
|
|
15 8D+1 1.15868 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 1.15868 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 1.15869 0.00000
|
|
18 8D-2 0.00000 0.00000 1.15869 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.01373
|
|
20 9D+1 -0.57674 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.57674 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.57697 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.57697 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.00590
|
|
2 2S -0.13525 0.31801
|
|
3 3S 0.00326 0.09645 0.03132
|
|
4 4S -0.08159 0.20834 0.06352 0.13654
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15640
|
|
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 0.19101
|
|
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 0.13545
|
|
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 -0.00007 -0.00022 -0.00007 -0.00014 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 0.00034 -0.00127 -0.00040 -0.00083 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
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00116
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.15640
|
|
7 5PZ 0.00000 0.16547
|
|
8 6PX 0.00000 0.00000 0.23328
|
|
9 6PY 0.19101 0.00000 0.00000 0.23328
|
|
10 6PZ 0.00000 0.20523 0.00000 0.00000 0.25454
|
|
11 7PX 0.00000 0.00000 0.16543 0.00000 0.00000
|
|
12 7PY 0.13545 0.00000 0.00000 0.16543 0.00000
|
|
13 7PZ 0.00000 0.12299 0.00000 0.00000 0.15254
|
|
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
|
|
24 10F 0 0.00000 0.00310 0.00000 0.00000 0.00385
|
|
25 10F+1 0.00000 0.00000 0.00142 0.00000 0.00000
|
|
26 10F-1 0.00116 0.00000 0.00000 0.00142 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.11731
|
|
12 7PY 0.00000 0.11731
|
|
13 7PZ 0.00000 0.00000 0.09142
|
|
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
|
|
24 10F 0 0.00000 0.00000 0.00231 0.00000 0.00000
|
|
25 10F+1 0.00101 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00101 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 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
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00006
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00001
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.00590
|
|
2 2S -0.13525 0.31801
|
|
3 3S 0.00326 0.09645 0.03132
|
|
4 4S -0.08159 0.20834 0.06352 0.13654
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15640
|
|
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 0.19101
|
|
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 0.13545
|
|
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 -0.00007 -0.00022 -0.00007 -0.00014 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 0.00034 -0.00127 -0.00040 -0.00083 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
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00116
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.15640
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.23328
|
|
9 6PY 0.19101 0.00000 0.00000 0.23328
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.16543 0.00000 0.00000
|
|
12 7PY 0.13545 0.00000 0.00000 0.16543 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
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00142 0.00000 0.00000
|
|
26 10F-1 0.00116 0.00000 0.00000 0.00142 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.11731
|
|
12 7PY 0.00000 0.11731
|
|
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
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00101 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00101 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 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
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00001
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 F 1S 2.01179
|
|
2 2S -0.02735 0.63601
|
|
3 3S 0.00347 0.14505 0.06265
|
|
4 4S -0.02406 0.34501 0.06611 0.27308
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.31279
|
|
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 0.22751
|
|
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 0.05347
|
|
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
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.31279
|
|
7 5PZ 0.00000 0.16547
|
|
8 6PX 0.00000 0.00000 0.46656
|
|
9 6PY 0.22751 0.00000 0.00000 0.46656
|
|
10 6PZ 0.00000 0.12222 0.00000 0.00000 0.25454
|
|
11 7PX 0.00000 0.00000 0.21203 0.00000 0.00000
|
|
12 7PY 0.05347 0.00000 0.00000 0.21203 0.00000
|
|
13 7PZ 0.00000 0.02428 0.00000 0.00000 0.09776
|
|
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
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.23462
|
|
12 7PY 0.00000 0.23462
|
|
13 7PZ 0.00000 0.00000 0.09142
|
|
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
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 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
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00006
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00002
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 F 1S 1.96386 0.98193 0.98193 0.00000
|
|
2 2S 1.09873 0.54936 0.54936 0.00000
|
|
3 3S 0.27728 0.13864 0.13864 0.00000
|
|
4 4S 0.66013 0.33006 0.33006 0.00000
|
|
5 5PX 0.59377 0.29688 0.29688 0.00000
|
|
6 5PY 0.59377 0.29688 0.29688 0.00000
|
|
7 5PZ 0.31197 0.31197 0.00000 0.31197
|
|
8 6PX 0.90610 0.45305 0.45305 0.00000
|
|
9 6PY 0.90610 0.45305 0.45305 0.00000
|
|
10 6PZ 0.47452 0.47452 0.00000 0.47452
|
|
11 7PX 0.50011 0.25006 0.25006 0.00000
|
|
12 7PY 0.50011 0.25006 0.25006 0.00000
|
|
13 7PZ 0.21346 0.21346 0.00000 0.21346
|
|
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 0.00001 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
|
|
24 10F 0 0.00006 0.00006 0.00000 0.00006
|
|
25 10F+1 0.00002 0.00001 0.00001 0.00000
|
|
26 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 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>= 10.1298
|
|
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= -4.8368 YY= -4.8368 ZZ= -3.9514
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.2951 YY= -0.2951 ZZ= 0.5903
|
|
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= -2.8153 YYYY= -2.8153 ZZZZ= -1.9698 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -0.9384 XXZZ= -0.7975 YYZZ= -0.7975
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-2.386667331109D+02 KE= 9.940286610537D+01
|
|
Symmetry AG KE= 8.270539784898D+01
|
|
Symmetry B1G KE=-3.261365391389D-55
|
|
Symmetry B2G KE= 2.420736657159D-37
|
|
Symmetry B3G KE= 2.420736657158D-37
|
|
Symmetry AU KE= 1.402297523836D-36
|
|
Symmetry B1U KE= 3.468875919895D+00
|
|
Symmetry B2U KE= 6.614296168252D+00
|
|
Symmetry B3U KE= 6.614296168252D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -26.401886 37.260184
|
|
2 (A1G)--O -1.660565 4.092515
|
|
3 O -0.829606 3.307148
|
|
4 O -0.725064 3.307148
|
|
5 O -0.725064 3.468876
|
|
6 V 0.855858 2.128788
|
|
7 V 0.904638 2.283301
|
|
8 V 0.904638 2.283301
|
|
9 (A1G)--V 1.133868 3.274195
|
|
10 (EG)--V 2.150278 2.976103
|
|
11 (T2G)--V 2.169340 2.976080
|
|
12 (T2G)--V 2.169340 2.976080
|
|
13 (T2G)--V 2.221286 2.976491
|
|
14 (EG)--V 2.221286 2.976491
|
|
15 V 4.913851 11.938115
|
|
16 V 4.999983 11.944858
|
|
17 V 4.999983 11.944858
|
|
18 V 7.256323 8.625923
|
|
19 V 7.267063 8.626394
|
|
20 V 7.267063 8.626394
|
|
21 (A2U)--V 7.299473 8.626500
|
|
22 V 7.299473 8.626500
|
|
23 V 7.353009 8.626500
|
|
24 V 7.353009 8.626500
|
|
25 (T2G)--V 8.683044 12.432547
|
|
26 (T2G)--V 8.710744 12.426020
|
|
27 (T2G)--V 8.710744 12.426020
|
|
28 (T2G)--V 8.788881 12.425608
|
|
29 (T2G)--V 8.788881 12.425608
|
|
30 (T2G)--V 9.477959 31.229510
|
|
Total kinetic energy from orbitals= 1.028717420253D+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 -3.084932 -3.084932 6.169864
|
|
--------------------------------------------------------
|
|
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 -3.0849 -1549.332 -552.840 -516.801 1.0000 0.0000 0.0000
|
|
1 F(19) Bbb -3.0849 -1549.332 -552.840 -516.801 0.0000 1.0000 0.0000
|
|
Bcc 6.1699 3098.664 1105.680 1033.603 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Apr 1 15:17:48 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\F1(2)\LOOS\01-Apr-2019\0
|
|
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R
|
|
evD.01\HF=-99.4009353\MP2=-99.6056816\MP3=-99.6158864\PUHF=-99.4009353
|
|
\PMP2-0=-99.6056816\MP4SDQ=-99.6165728\CCSD=-99.6166777\CCSD(T)=-99.62
|
|
03065\RMSD=7.243e-09\PG=OH [O(F1)]\\@
|
|
|
|
|
|
"PERFECTION IS NOT AN ACCIDENT"
|
|
-- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY
|
|
Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Apr 1 15:17:48 2019.
|