1474 lines
83 KiB
Plaintext
1474 lines
83 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=SO.inp
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Output=SO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40016.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40017.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=16,11=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 Tue Mar 26 00:05:27 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 = 3
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O
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S 1 OS
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Variables:
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OS 1.49682
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 16 32
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AtmWgt= 15.9949146 31.9720718
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 8.0000000 16.0000000
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Leave Link 101 at Tue Mar 26 00:05:28 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 8 0 0.000000 0.000000 0.000000
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2 16 0 0.000000 0.000000 1.496819
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---------------------------------------------------------------------
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Stoichiometry OS(3)
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Framework group C*V[C*(OS)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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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 8 0 0.000000 0.000000 -0.997879
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2 16 0 0.000000 0.000000 0.498940
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932
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Leave Link 202 at Tue Mar 26 00:05:28 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-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 72 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.885718729256
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.885718729256
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0.2753000000D+00 0.1000000000D+01
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Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.885718729256
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0.1185000000D+01 0.1000000000D+01
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Atom S2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 0.942859364628
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0.1108000000D+06 0.2473264502D-03
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0.1661000000D+05 0.1917849609D-02
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0.3781000000D+04 0.9949164926D-02
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0.1071000000D+04 0.4024606574D-01
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0.3498000000D+03 0.1284272288D+00
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0.1263000000D+03 0.3030281224D+00
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0.4926000000D+02 0.4205361301D+00
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0.2016000000D+02 0.2302228118D+00
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0.5720000000D+01 0.2021310901D-01
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Atom S2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 0.942859364628
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0.3781000000D+04 -0.5704258203D-04
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0.1071000000D+04 -0.1860388020D-03
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0.3498000000D+03 -0.3427009259D-02
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0.1263000000D+03 -0.1562304640D-01
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0.4926000000D+02 -0.8130386109D-01
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0.2016000000D+02 -0.5831059483D-01
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0.5720000000D+01 0.5046764331D+00
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0.2182000000D+01 0.5994579212D+00
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Atom S2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 0.942859364628
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0.3781000000D+04 -0.7060308248D-05
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0.1071000000D+04 0.2628275250D-04
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0.1263000000D+03 0.1430252033D-02
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0.4926000000D+02 0.4150870042D-02
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0.2016000000D+02 0.1071433285D-01
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0.5720000000D+01 -0.1137041117D+00
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0.2182000000D+01 -0.4134807352D+00
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0.4327000000D+00 0.1219112878D+01
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Atom S2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 0.942859364628
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0.1570000000D+00 0.1000000000D+01
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Atom S2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 0.942859364628
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0.3997000000D+03 0.4492098529D-02
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0.9419000000D+02 0.3429423432D-01
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0.2975000000D+02 0.1448173162D+00
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0.1077000000D+02 0.3552755390D+00
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0.4119000000D+01 0.4613191954D+00
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0.1625000000D+01 0.2056299248D+00
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Atom S2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 0.942859364628
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0.9419000000D+02 0.3591120971D-03
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0.2975000000D+02 -0.2649934096D-02
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0.1077000000D+02 -0.2500977796D-02
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0.4119000000D+01 -0.4704960514D-01
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0.1625000000D+01 0.1371651777D+00
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0.4726000000D+00 0.9235408885D+00
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Atom S2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.942859364628
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0.1407000000D+00 0.1000000000D+01
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Atom S2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.942859364628
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0.4790000000D+00 0.1000000000D+01
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There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 16 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 7 symmetry adapted basis functions of B1 symmetry.
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There are 7 symmetry adapted basis functions of B2 symmetry.
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32 basis functions, 104 primitive gaussians, 34 cartesian basis functions
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13 alpha electrons 11 beta electrons
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nuclear repulsion energy 45.2524186187 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 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 Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.0
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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= 32 RedAO= T EigKep= 6.45D-02 NBF= 16 2 7 7
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NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
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Leave Link 302 at Tue Mar 26 00:05:28 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 Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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= -471.923506441399
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
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(PI) (PI) (PI)
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Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
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(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
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(SG)
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The electronic state of the initial guess is 3-SG.
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Leave Link 401 at Tue Mar 26 00:05:28 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=1014010.
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IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861
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LenX= 33452861 LenY= 33451264
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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= 528 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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E= -472.240329005164
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DIIS: error= 6.06D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -472.240329005164 IErMin= 1 ErrMin= 6.06D-02
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ErrMax= 6.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-01 BMatP= 1.49D-01
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IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-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= 0.326 Goal= None Shift= 0.000
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GapD= 0.326 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=1.45D-02 MaxDP=1.75D-01 OVMax= 1.22D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -472.264675549316 Delta-E= -0.024346544152 Rises=F Damp=T
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DIIS: error= 3.00D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -472.264675549316 IErMin= 2 ErrMin= 3.00D-02
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ErrMax= 3.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-02 BMatP= 1.49D-01
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IDIUse=3 WtCom= 7.00D-01 WtEn= 3.00D-01
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Coeff-Com: 0.130D+00 0.870D+00
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Coeff-En: 0.283D+00 0.717D+00
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Coeff: 0.176D+00 0.824D+00
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Gap= 0.318 Goal= None Shift= 0.000
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RMSDP=3.13D-03 MaxDP=3.70D-02 DE=-2.43D-02 OVMax= 6.28D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -472.328925178258 Delta-E= -0.064249628942 Rises=F Damp=F
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DIIS: error= 1.03D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -472.328925178258 IErMin= 3 ErrMin= 1.03D-02
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ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 2.27D-02
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IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01
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Coeff-Com: -0.111D+00 0.193D+00 0.918D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.999D-01 0.173D+00 0.927D+00
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Gap= 0.311 Goal= None Shift= 0.000
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RMSDP=1.54D-03 MaxDP=1.51D-02 DE=-6.42D-02 OVMax= 9.94D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -472.332365968985 Delta-E= -0.003440790727 Rises=F Damp=F
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DIIS: error= 1.51D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -472.332365968985 IErMin= 4 ErrMin= 1.51D-03
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ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 3.52D-03
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IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
|
|
Coeff-Com: 0.340D-01-0.567D-01-0.162D+00 0.118D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.335D-01-0.558D-01-0.159D+00 0.118D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=3.40D-04 MaxDP=3.05D-03 DE=-3.44D-03 OVMax= 2.85D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -472.332464030405 Delta-E= -0.000098061420 Rises=F Damp=F
|
|
DIIS: error= 7.95D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -472.332464030405 IErMin= 5 ErrMin= 7.95D-04
|
|
ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 7.34D-05
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03
|
|
Coeff-Com: -0.884D-03-0.190D-02 0.860D-01-0.287D+00 0.120D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.877D-03-0.188D-02 0.854D-01-0.285D+00 0.120D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=1.52D-04 MaxDP=1.58D-03 DE=-9.81D-05 OVMax= 2.04D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -472.332497494252 Delta-E= -0.000033463847 Rises=F Damp=F
|
|
DIIS: error= 4.18D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -472.332497494252 IErMin= 6 ErrMin= 4.18D-04
|
|
ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-06 BMatP= 3.08D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03
|
|
Coeff-Com: 0.232D-02-0.421D-02 0.765D-02-0.263D-01-0.467D+00 0.149D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.231D-02-0.419D-02 0.761D-02-0.262D-01-0.465D+00 0.149D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=1.29D-04 MaxDP=1.15D-03 DE=-3.35D-05 OVMax= 1.49D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -472.332511248979 Delta-E= -0.000013754727 Rises=F Damp=F
|
|
DIIS: error= 2.83D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -472.332511248979 IErMin= 7 ErrMin= 2.83D-04
|
|
ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 8.26D-06
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03
|
|
Coeff-Com: 0.243D-02-0.419D-02 0.278D-02 0.222D-01-0.243D+00-0.304D-01
|
|
Coeff-Com: 0.125D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.243D-02-0.417D-02 0.277D-02 0.221D-01-0.242D+00-0.303D-01
|
|
Coeff: 0.125D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=8.89D-05 MaxDP=7.11D-04 DE=-1.38D-05 OVMax= 9.51D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -472.332516780029 Delta-E= -0.000005531050 Rises=F Damp=F
|
|
DIIS: error= 1.76D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -472.332516780029 IErMin= 8 ErrMin= 1.76D-04
|
|
ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 4.18D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03
|
|
Coeff-Com: 0.115D-02-0.251D-02 0.442D-02 0.190D-02 0.746D-02-0.895D-01
|
|
Coeff-Com: -0.270D+00 0.135D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.115D-02-0.250D-02 0.441D-02 0.190D-02 0.745D-02-0.893D-01
|
|
Coeff: -0.269D+00 0.135D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=5.04D-05 MaxDP=3.72D-04 DE=-5.53D-06 OVMax= 5.09D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -472.332518374163 Delta-E= -0.000001594134 Rises=F Damp=F
|
|
DIIS: error= 7.92D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -472.332518374163 IErMin= 9 ErrMin= 7.92D-05
|
|
ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.37D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.199D-03-0.318D-03-0.417D-03 0.353D-02-0.408D-01 0.103D+00
|
|
Coeff-Com: 0.657D-01-0.936D+00 0.180D+01
|
|
Coeff: 0.199D-03-0.318D-03-0.417D-03 0.353D-02-0.408D-01 0.103D+00
|
|
Coeff: 0.657D-01-0.936D+00 0.180D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=2.73D-05 MaxDP=1.93D-04 DE=-1.59D-06 OVMax= 2.56D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -472.332518687359 Delta-E= -0.000000313196 Rises=F Damp=F
|
|
DIIS: error= 1.19D-05 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -472.332518687359 IErMin=10 ErrMin= 1.19D-05
|
|
ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-09 BMatP= 2.70D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.262D-04-0.514D-04-0.176D-04 0.620D-04 0.970D-03-0.120D-01
|
|
Coeff-Com: 0.184D-01 0.551D-01-0.304D+00 0.124D+01
|
|
Coeff: 0.262D-04-0.514D-04-0.176D-04 0.620D-04 0.970D-03-0.120D-01
|
|
Coeff: 0.184D-01 0.551D-01-0.304D+00 0.124D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=4.16D-06 MaxDP=2.99D-05 DE=-3.13D-07 OVMax= 3.75D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -472.332518694030 Delta-E= -0.000000006671 Rises=F Damp=F
|
|
DIIS: error= 1.28D-06 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -472.332518694030 IErMin=11 ErrMin= 1.28D-06
|
|
ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 5.94D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.508D-05 0.632D-05 0.633D-04-0.960D-04 0.714D-03-0.296D-03
|
|
Coeff-Com: -0.529D-02 0.177D-01 0.320D-02-0.294D+00 0.128D+01
|
|
Coeff: -0.508D-05 0.632D-05 0.633D-04-0.960D-04 0.714D-03-0.296D-03
|
|
Coeff: -0.529D-02 0.177D-01 0.320D-02-0.294D+00 0.128D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=3.82D-07 MaxDP=3.35D-06 DE=-6.67D-09 OVMax= 2.97D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -472.332518694087 Delta-E= -0.000000000056 Rises=F Damp=F
|
|
DIIS: error= 9.65D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -472.332518694087 IErMin=12 ErrMin= 9.65D-08
|
|
ErrMax= 9.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-13 BMatP= 6.21D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.197D-06 0.407D-07-0.918D-05 0.565D-05-0.452D-04 0.268D-04
|
|
Coeff-Com: 0.277D-03-0.223D-02 0.370D-02 0.163D-01-0.108D+00 0.109D+01
|
|
Coeff: 0.197D-06 0.407D-07-0.918D-05 0.565D-05-0.452D-04 0.268D-04
|
|
Coeff: 0.277D-03-0.223D-02 0.370D-02 0.163D-01-0.108D+00 0.109D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=1.35D-08 MaxDP=1.64D-07 DE=-5.64D-11 OVMax= 7.39D-08
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -472.332518694087 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 1.15D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=12 EnMin= -472.332518694087 IErMin=13 ErrMin= 1.15D-08
|
|
ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 3.29D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.479D-08-0.216D-07 0.483D-06 0.599D-06-0.487D-05 0.821D-05
|
|
Coeff-Com: 0.643D-04-0.297D-04-0.307D-03 0.251D-02-0.904D-02-0.126D+00
|
|
Coeff-Com: 0.113D+01
|
|
Coeff: 0.479D-08-0.216D-07 0.483D-06 0.599D-06-0.487D-05 0.821D-05
|
|
Coeff: 0.643D-04-0.297D-04-0.307D-03 0.251D-02-0.904D-02-0.126D+00
|
|
Coeff: 0.113D+01
|
|
Gap= 0.313 Goal= None Shift= 0.000
|
|
RMSDP=8.27D-09 MaxDP=6.09D-08 DE= 0.00D+00 OVMax= 8.24D-08
|
|
|
|
SCF Done: E(ROHF) = -472.332518694 A.U. after 13 cycles
|
|
NFock= 13 Conv=0.83D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.722872972065D+02 PE=-1.214705133923D+03 EE= 2.248328994038D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.12D-04
|
|
Largest core mixing into a valence orbital is 1.72D-04
|
|
Largest valence mixing into a core orbital is 3.53D-04
|
|
Largest core mixing into a valence orbital is 1.98D-04
|
|
Range of M.O.s used for correlation: 7 32
|
|
NBasis= 32 NAE= 13 NBE= 11 NFC= 6 NFV= 0
|
|
NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21
|
|
Singles contribution to E2= -0.8185998388D-02
|
|
Leave Link 801 at Tue Mar 26 00:05:29 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= 7 LenV= 33357441
|
|
LASXX= 12179 LTotXX= 12179 LenRXX= 12179
|
|
LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290
|
|
NonZer= 116480 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 841365
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 5 LenV= 33357441
|
|
LASXX= 9480 LTotXX= 9480 LenRXX= 77350
|
|
LTotAB= 6190 MaxLAS= 77350 LenRXY= 6190
|
|
NonZer= 83200 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 804436
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 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.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1257873526D-01 E2= -0.4142105991D-01
|
|
alpha-beta T2 = 0.7497156267D-01 E2= -0.2187862405D+00
|
|
beta-beta T2 = 0.2523391860D-01 E2= -0.5073850566D-01
|
|
ANorm= 0.1057431396D+01
|
|
E2 = -0.3191318045D+00 EUMP2 = -0.47265165049858D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.47233251869D+03 E(PMP2)= -0.47265165050D+03
|
|
Leave Link 804 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 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=963130.
|
|
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= 528 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= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
MP4(R+Q)= -0.21915433D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.1406265D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3137526973
|
|
E3= 0.75589422D-02 EROMP3= -0.47264409156D+03
|
|
E4(SDQ)= -0.10870373D-01 ROMP4(SDQ)= -0.47265496193D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.31365126 E(Corr)= -472.64616996
|
|
NORM(A)= 0.10547726D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 5.0456415D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3120606275
|
|
DE(Corr)= -0.30543053 E(CORR)= -472.63794923 Delta= 8.22D-03
|
|
NORM(A)= 0.10537869D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.9420128D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3159886633
|
|
DE(Corr)= -0.30825949 E(CORR)= -472.64077818 Delta=-2.83D-03
|
|
NORM(A)= 0.10560361D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.3930176D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3198652775
|
|
DE(Corr)= -0.31244460 E(CORR)= -472.64496329 Delta=-4.19D-03
|
|
NORM(A)= 0.10626449D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 6.9251226D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3193925178
|
|
DE(Corr)= -0.32106016 E(CORR)= -472.65357886 Delta=-8.62D-03
|
|
NORM(A)= 0.10616417D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 8.4514226D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3194042130
|
|
DE(Corr)= -0.31920002 E(CORR)= -472.65171872 Delta= 1.86D-03
|
|
NORM(A)= 0.10621030D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.2937427D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3193750304
|
|
DE(Corr)= -0.31939067 E(CORR)= -472.65190937 Delta=-1.91D-04
|
|
NORM(A)= 0.10621493D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 8.4945236D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3193884114
|
|
DE(Corr)= -0.31939282 E(CORR)= -472.65191152 Delta=-2.15D-06
|
|
NORM(A)= 0.10621599D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.4208449D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3193863140
|
|
DE(Corr)= -0.31938502 E(CORR)= -472.65190372 Delta= 7.80D-06
|
|
NORM(A)= 0.10621600D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 8.7050103D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3193871493
|
|
DE(Corr)= -0.31938667 E(CORR)= -472.65190536 Delta=-1.64D-06
|
|
NORM(A)= 0.10621605D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.0020394D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3193868892
|
|
DE(Corr)= -0.31938670 E(CORR)= -472.65190540 Delta=-3.69D-08
|
|
NORM(A)= 0.10621608D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.0631766D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3193870442
|
|
DE(Corr)= -0.31938706 E(CORR)= -472.65190575 Delta=-3.52D-07
|
|
NORM(A)= 0.10621609D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.9572811D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3193870376
|
|
DE(Corr)= -0.31938701 E(CORR)= -472.65190570 Delta= 4.83D-08
|
|
NORM(A)= 0.10621610D+01
|
|
CI/CC converged in 13 iterations to DelEn= 4.83D-08 Conv= 1.00D-07 ErrA1= 3.96D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.96D-02
|
|
Time for triples= 6.85 seconds.
|
|
T4(CCSD)= -0.11229554D-01
|
|
T5(CCSD)= 0.63778344D-03
|
|
CCSD(T)= -0.47266249747D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 10.6
|
|
(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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
|
|
(PI) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
|
|
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
|
|
(SG)
|
|
The electronic state is 3-SG.
|
|
Alpha occ. eigenvalues -- -92.06736 -20.63484 -9.06535 -6.75214 -6.75214
|
|
Alpha occ. eigenvalues -- -6.74303 -1.43618 -0.94518 -0.65011 -0.65011
|
|
Alpha occ. eigenvalues -- -0.62497 -0.40907 -0.40907
|
|
Alpha virt. eigenvalues -- 0.17817 0.60553 0.61692 0.61692 0.69107
|
|
Alpha virt. eigenvalues -- 0.71812 0.71812 0.80027 0.80027 1.01015
|
|
Alpha virt. eigenvalues -- 1.23873 1.23873 1.41232 1.91575 2.88400
|
|
Alpha virt. eigenvalues -- 2.88400 3.05176 3.05176 3.56685
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -92.06736 -20.63484 -9.06535 -6.75214 -6.75214
|
|
1 1 O 1S 0.00001 0.99726 -0.00014 0.00051 0.00000
|
|
2 2S 0.00001 0.01504 0.00039 -0.00081 0.00000
|
|
3 3S -0.00005 -0.00484 -0.00091 0.00036 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ -0.00002 0.00153 0.00007 -0.00109 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00012
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ -0.00008 -0.00162 -0.00169 0.00039 0.00000
|
|
10 6D 0 -0.00005 -0.00009 -0.00056 -0.00050 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 1.00126 0.00000 -0.27510 -0.00187 0.00000
|
|
16 2S -0.00450 -0.00004 1.03522 0.00697 0.00000
|
|
17 3S 0.00073 -0.00007 0.03295 -0.00127 0.00000
|
|
18 4S -0.00033 0.00179 -0.00872 -0.00017 0.00000
|
|
19 5PX 0.00000 0.00000 0.00000 0.00000 0.99658
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PZ -0.00006 0.00001 -0.00593 0.99619 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 0.00000 0.01026
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6PZ -0.00003 -0.00042 -0.00199 0.01137 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 7PZ -0.00002 -0.00123 -0.00013 -0.00035 0.00000
|
|
28 8D 0 0.00003 0.00017 0.00103 -0.00084 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00026
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -6.74303 -1.43618 -0.94518 -0.65011 -0.65011
|
|
1 1 O 1S 0.00000 -0.19511 0.10605 0.04174 0.00000
|
|
2 2S 0.00000 0.41727 -0.23287 -0.09097 0.00000
|
|
3 3S 0.00000 0.42328 -0.34586 -0.17902 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00011 0.00000 0.00000 0.00000 0.49043
|
|
6 4PZ 0.00000 0.12239 0.22167 0.46065 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -0.00012 0.00000 0.00000 0.00000 0.35120
|
|
9 5PZ 0.00000 0.04962 0.11581 0.30894 0.00000
|
|
10 6D 0 0.00000 0.01706 0.01348 0.02299 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00010 0.00000 0.00000 0.00000 0.02874
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.03340 0.06886 -0.02069 0.00000
|
|
16 2S 0.00000 -0.11997 -0.24504 0.09381 0.00000
|
|
17 3S 0.00000 0.21019 0.46958 -0.11178 0.00000
|
|
18 4S 0.00000 0.11021 0.42795 -0.35737 0.00000
|
|
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 5PY 0.99658 0.00000 0.00000 0.00000 -0.15087
|
|
21 5PZ 0.00000 0.07991 -0.02291 0.18415 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 6PY 0.01026 0.00000 0.00000 0.00000 0.34332
|
|
24 6PZ 0.00000 -0.14941 0.04625 -0.42462 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 7PY -0.00029 0.00000 0.00000 0.00000 0.24664
|
|
27 7PZ 0.00000 -0.01758 0.05747 -0.16065 0.00000
|
|
28 8D 0 0.00000 0.05780 -0.00051 0.07564 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 -0.00026 0.00000 0.00000 0.00000 -0.07362
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.62497 -0.40907 -0.40907 0.17817 0.60553
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.07528 0.01268
|
|
2 2S 0.00000 0.00000 0.00000 0.08802 -0.03894
|
|
3 3S 0.00000 0.00000 0.00000 0.86392 -0.23095
|
|
4 4PX 0.49043 0.00000 -0.41309 0.00000 0.00000
|
|
5 4PY 0.00000 -0.41309 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.27687 0.07502
|
|
7 5PX 0.35120 0.00000 -0.36772 0.00000 0.00000
|
|
8 5PY 0.00000 -0.36772 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.50218 -0.09957
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00986 -0.02809
|
|
11 6D+1 0.02874 0.00000 -0.00509 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.00509 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00000 0.00000 -0.01543 -0.10499
|
|
16 2S 0.00000 0.00000 0.00000 0.10903 -0.21217
|
|
17 3S 0.00000 0.00000 0.00000 -0.03204 -1.77629
|
|
18 4S 0.00000 0.00000 0.00000 -0.74184 1.96227
|
|
19 5PX -0.15087 0.00000 -0.21791 0.00000 0.00000
|
|
20 5PY 0.00000 -0.21791 0.00000 0.00000 0.00000
|
|
21 5PZ 0.00000 0.00000 0.00000 -0.11073 0.09057
|
|
22 6PX 0.34332 0.00000 0.53583 0.00000 0.00000
|
|
23 6PY 0.00000 0.53583 0.00000 0.00000 0.00000
|
|
24 6PZ 0.00000 0.00000 0.00000 0.23373 -0.36532
|
|
25 7PX 0.24664 0.00000 0.48582 0.00000 0.00000
|
|
26 7PY 0.00000 0.48582 0.00000 0.00000 0.00000
|
|
27 7PZ 0.00000 0.00000 0.00000 1.14683 0.17609
|
|
28 8D 0 0.00000 0.00000 0.00000 0.17554 -0.07295
|
|
29 8D+1 -0.07362 0.00000 0.07844 0.00000 0.00000
|
|
30 8D-1 0.00000 0.07844 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.61692 0.61692 0.69107 0.71812 0.71812
|
|
1 1 O 1S 0.00000 0.00000 -0.00610 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.09203 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.77499 0.00000 0.00000
|
|
4 4PX 0.00744 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00744 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 -0.32829 0.00000 0.00000
|
|
7 5PX -0.09976 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 -0.09976 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.16613 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.06828 0.00000 0.00000
|
|
11 6D+1 -0.03025 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.03025 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.02554 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.02554
|
|
15 2 S 1S 0.00000 0.00000 0.03478 0.00000 0.00000
|
|
16 2S 0.00000 0.00000 0.08246 0.00000 0.00000
|
|
17 3S 0.00000 0.00000 0.59918 0.00000 0.00000
|
|
18 4S 0.00000 0.00000 -0.88419 0.00000 0.00000
|
|
19 5PX 0.29391 0.00000 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 0.29391 0.00000 0.00000 0.00000
|
|
21 5PZ 0.00000 0.00000 0.29162 0.00000 0.00000
|
|
22 6PX -1.19091 0.00000 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 -1.19091 0.00000 0.00000 0.00000
|
|
24 6PZ 0.00000 0.00000 -1.11431 0.00000 0.00000
|
|
25 7PX 1.20389 0.00000 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 1.20389 0.00000 0.00000 0.00000
|
|
27 7PZ 0.00000 0.00000 1.34306 0.00000 0.00000
|
|
28 8D 0 0.00000 0.00000 -0.36617 0.00000 0.00000
|
|
29 8D+1 0.17455 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.17455 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.99850 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.99850
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.80027 0.80027 1.01015 1.23873 1.23873
|
|
1 1 O 1S 0.00000 0.00000 -0.09354 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.31541 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.80833 0.00000 0.00000
|
|
4 4PX 0.32497 0.00000 0.00000 0.00000 -0.91764
|
|
5 4PY 0.00000 0.32497 0.00000 -0.91764 0.00000
|
|
6 4PZ 0.00000 0.00000 -0.28370 0.00000 0.00000
|
|
7 5PX 0.12142 0.00000 0.00000 0.00000 1.23642
|
|
8 5PY 0.00000 0.12142 0.00000 1.23642 0.00000
|
|
9 5PZ 0.00000 0.00000 1.46129 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 -0.02129 0.00000 0.00000
|
|
11 6D+1 -0.04602 0.00000 0.00000 0.00000 -0.05713
|
|
12 6D-1 0.00000 -0.04602 0.00000 -0.05713 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00000 -0.01035 0.00000 0.00000
|
|
16 2S 0.00000 0.00000 0.03529 0.00000 0.00000
|
|
17 3S 0.00000 0.00000 -0.10385 0.00000 0.00000
|
|
18 4S 0.00000 0.00000 -0.94548 0.00000 0.00000
|
|
19 5PX -0.05236 0.00000 0.00000 0.00000 -0.00692
|
|
20 5PY 0.00000 -0.05236 0.00000 -0.00692 0.00000
|
|
21 5PZ 0.00000 0.00000 -0.13408 0.00000 0.00000
|
|
22 6PX 0.23107 0.00000 0.00000 0.00000 0.03727
|
|
23 6PY 0.00000 0.23107 0.00000 0.03727 0.00000
|
|
24 6PZ 0.00000 0.00000 0.69508 0.00000 0.00000
|
|
25 7PX -0.31230 0.00000 0.00000 0.00000 -0.39353
|
|
26 7PY 0.00000 -0.31230 0.00000 -0.39353 0.00000
|
|
27 7PZ 0.00000 0.00000 0.42064 0.00000 0.00000
|
|
28 8D 0 0.00000 0.00000 -0.90635 0.00000 0.00000
|
|
29 8D+1 0.97666 0.00000 0.00000 0.00000 0.33058
|
|
30 8D-1 0.00000 0.97666 0.00000 0.33058 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.41232 1.91575 2.88400 2.88400 3.05176
|
|
1 1 O 1S -0.02809 0.00622 0.00000 0.00000 0.00000
|
|
2 2S 0.05304 -1.82514 0.00000 0.00000 0.00000
|
|
3 3S 0.51920 3.07701 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.08028
|
|
6 4PZ 0.94169 -0.08752 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.20832
|
|
9 5PZ -0.60001 1.06740 0.00000 0.00000 0.00000
|
|
10 6D 0 0.03002 -0.17678 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 1.02964
|
|
13 6D+2 0.00000 0.00000 1.00074 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 1.00074 0.00000
|
|
15 2 S 1S 0.01113 0.00644 0.00000 0.00000 0.00000
|
|
16 2S 0.13233 0.09609 0.00000 0.00000 0.00000
|
|
17 3S 0.37545 0.21033 0.00000 0.00000 0.00000
|
|
18 4S -0.46930 -1.51690 0.00000 0.00000 0.00000
|
|
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 0.03316
|
|
21 5PZ -0.05523 -0.04396 0.00000 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.10203
|
|
24 6PZ 0.02845 0.38852 0.00000 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.09418
|
|
27 7PZ 0.34738 1.00831 0.00000 0.00000 0.00000
|
|
28 8D 0 -0.80051 -0.45080 0.00000 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.32675
|
|
31 8D+2 0.00000 0.00000 -0.07167 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 -0.07167 0.00000
|
|
31 32
|
|
V V
|
|
Eigenvalues -- 3.05176 3.56685
|
|
1 1 O 1S 0.00000 -0.03681
|
|
2 2S 0.00000 -0.68090
|
|
3 3S 0.00000 1.63808
|
|
4 4PX -0.08028 0.00000
|
|
5 4PY 0.00000 0.00000
|
|
6 4PZ 0.00000 -0.02852
|
|
7 5PX 0.20832 0.00000
|
|
8 5PY 0.00000 0.00000
|
|
9 5PZ 0.00000 0.98787
|
|
10 6D 0 0.00000 1.12456
|
|
11 6D+1 1.02964 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000
|
|
15 2 S 1S 0.00000 -0.02550
|
|
16 2S 0.00000 0.03879
|
|
17 3S 0.00000 -0.33130
|
|
18 4S 0.00000 -0.75455
|
|
19 5PX 0.03316 0.00000
|
|
20 5PY 0.00000 0.00000
|
|
21 5PZ 0.00000 -0.15125
|
|
22 6PX -0.10203 0.00000
|
|
23 6PY 0.00000 0.00000
|
|
24 6PZ 0.00000 0.81131
|
|
25 7PX -0.09418 0.00000
|
|
26 7PY 0.00000 0.00000
|
|
27 7PZ 0.00000 0.40476
|
|
28 8D 0 0.00000 -0.60155
|
|
29 8D+1 0.32675 0.00000
|
|
30 8D-1 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04559
|
|
2 2S -0.09491 0.23685
|
|
3 3S -0.13157 0.27338 0.33086
|
|
4 4PX 0.00000 0.00000 0.00000 0.41117
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.41117
|
|
6 4PZ 0.02038 -0.04243 -0.10733 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.32414 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32414
|
|
9 5PZ 0.01388 -0.03439 -0.07435 0.00000 0.00000
|
|
10 6D 0 -0.00103 0.00189 -0.00156 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01620 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01620
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S -0.00004 -0.00031 -0.00577 0.00000 0.00000
|
|
16 2S 0.00115 -0.00114 0.01623 0.00000 0.00000
|
|
17 3S 0.00405 -0.01147 -0.05346 0.00000 0.00000
|
|
18 4S 0.01075 -0.02114 -0.03739 0.00000 0.00000
|
|
19 5PX 0.00000 0.00000 0.00000 0.01614 0.00000
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 0.01614
|
|
21 5PZ -0.00981 0.02111 0.00914 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 -0.05297 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.05297
|
|
24 6PZ 0.01592 -0.03450 -0.00321 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 -0.07973 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.07973
|
|
27 7PZ 0.00159 -0.00612 0.00145 0.00000 0.00000
|
|
28 8D 0 -0.00800 0.01736 0.01110 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 -0.06851 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.06851
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.27632
|
|
7 5PX 0.00000 0.25856
|
|
8 5PY 0.00000 0.00000 0.25856
|
|
9 5PZ 0.17406 0.00000 0.00000 0.11133
|
|
10 6D 0 0.01567 0.00000 0.00000 0.00951 0.00100
|
|
11 6D+1 0.00000 0.01196 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.01196 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00978 0.00000 0.00000 0.00363 0.00112
|
|
16 2S -0.02572 0.00000 0.00000 -0.00709 -0.00377
|
|
17 3S 0.07833 0.00000 0.00000 0.03023 0.00733
|
|
18 4S -0.05627 0.00000 0.00000 -0.05536 -0.00056
|
|
19 5PX 0.00000 0.02703 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 0.00000 0.02703 0.00000 0.00000
|
|
21 5PZ 0.08844 0.00000 0.00000 0.05860 0.00480
|
|
22 6PX 0.00000 -0.07646 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00000 -0.07646 0.00000 0.00000
|
|
24 6PZ -0.20365 0.00000 0.00000 -0.13323 -0.01169
|
|
25 7PX 0.00000 -0.09203 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00000 -0.09203 0.00000 0.00000
|
|
27 7PZ -0.06342 0.00000 0.00000 -0.04385 -0.00322
|
|
28 8D 0 0.04181 0.00000 0.00000 0.02618 0.00272
|
|
29 8D+1 0.00000 -0.05470 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 -0.05470 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00085
|
|
12 6D-1 0.00000 0.00085
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08449
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.31213
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 0.03333
|
|
18 4S 0.00000 0.00000 0.00000 0.00000 0.04261
|
|
19 5PX -0.00313 0.00000 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 -0.00313 0.00000 0.00000 0.00000
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00301
|
|
22 6PX 0.00714 0.00000 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00714 0.00000 0.00000 0.00000
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00748
|
|
25 7PX 0.00461 0.00000 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00461 0.00000 0.00000 0.00000
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00671
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
29 8D+1 -0.00252 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 -0.00252 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 1.15499
|
|
17 3S -0.11667 0.27827
|
|
18 4S -0.16064 0.26378 0.32308
|
|
19 5PX 0.00000 0.00000 0.00000 1.06342
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 1.06342
|
|
21 5PZ 0.01411 -0.01601 -0.06693 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 -0.15833 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.15833
|
|
24 6PZ -0.03523 0.03770 0.15509 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 -0.14336 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.14336
|
|
27 7PZ -0.02718 0.04125 0.08007 0.00000 0.00000
|
|
28 8D 0 0.00135 0.00349 -0.02089 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 -0.00624 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00624
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PZ 1.03326
|
|
22 6PX 0.00000 0.40509
|
|
23 6PY 0.00000 0.00000 0.40509
|
|
24 6PZ -0.07985 0.00000 0.00000 0.20490
|
|
25 7PX 0.00000 0.34499 0.00000 0.00000 0.29686
|
|
26 7PY 0.00000 0.00000 0.34499 0.00000 0.00000
|
|
27 7PZ -0.03266 0.00000 0.00000 0.07350 0.00000
|
|
28 8D 0 0.01772 0.00000 0.00000 -0.04079 0.00000
|
|
29 8D+1 0.00000 0.01675 0.00000 0.00000 0.01995
|
|
30 8D-1 0.00000 0.00000 0.01675 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 7PY 0.29686
|
|
27 7PZ 0.00000 0.02942
|
|
28 8D 0 0.00000 -0.01320 0.00906
|
|
29 8D+1 0.00000 0.00000 0.00000 0.01157
|
|
30 8D-1 0.01995 0.00000 0.00000 0.00000 0.01157
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32
|
|
31 8D+2 0.00000
|
|
32 8D-2 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04559
|
|
2 2S -0.09491 0.23685
|
|
3 3S -0.13157 0.27338 0.33086
|
|
4 4PX 0.00000 0.00000 0.00000 0.24052
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.24052
|
|
6 4PZ 0.02038 -0.04243 -0.10733 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.17224 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.17224
|
|
9 5PZ 0.01388 -0.03439 -0.07435 0.00000 0.00000
|
|
10 6D 0 -0.00103 0.00189 -0.00156 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01409 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01409
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S -0.00004 -0.00031 -0.00577 0.00000 0.00000
|
|
16 2S 0.00115 -0.00114 0.01623 0.00000 0.00000
|
|
17 3S 0.00405 -0.01147 -0.05346 0.00000 0.00000
|
|
18 4S 0.01075 -0.02114 -0.03739 0.00000 0.00000
|
|
19 5PX 0.00000 0.00000 0.00000 -0.07388 0.00000
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.07388
|
|
21 5PZ -0.00981 0.02111 0.00914 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 0.16837 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 0.16837
|
|
24 6PZ 0.01592 -0.03450 -0.00321 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 0.12096 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 0.12096
|
|
27 7PZ 0.00159 -0.00612 0.00145 0.00000 0.00000
|
|
28 8D 0 -0.00800 0.01736 0.01110 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 -0.03611 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.03611
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.27632
|
|
7 5PX 0.00000 0.12334
|
|
8 5PY 0.00000 0.00000 0.12334
|
|
9 5PZ 0.17406 0.00000 0.00000 0.11133
|
|
10 6D 0 0.01567 0.00000 0.00000 0.00951 0.00100
|
|
11 6D+1 0.00000 0.01009 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.01009 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00978 0.00000 0.00000 0.00363 0.00112
|
|
16 2S -0.02572 0.00000 0.00000 -0.00709 -0.00377
|
|
17 3S 0.07833 0.00000 0.00000 0.03023 0.00733
|
|
18 4S -0.05627 0.00000 0.00000 -0.05536 -0.00056
|
|
19 5PX 0.00000 -0.05310 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 0.00000 -0.05310 0.00000 0.00000
|
|
21 5PZ 0.08844 0.00000 0.00000 0.05860 0.00480
|
|
22 6PX 0.00000 0.12057 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00000 0.12057 0.00000 0.00000
|
|
24 6PZ -0.20365 0.00000 0.00000 -0.13323 -0.01169
|
|
25 7PX 0.00000 0.08662 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00000 0.08662 0.00000 0.00000
|
|
27 7PZ -0.06342 0.00000 0.00000 -0.04385 -0.00322
|
|
28 8D 0 0.04181 0.00000 0.00000 0.02618 0.00272
|
|
29 8D+1 0.00000 -0.02586 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 -0.02586 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00083
|
|
12 6D-1 0.00000 0.00083
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08449
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.31213
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 0.03333
|
|
18 4S 0.00000 0.00000 0.00000 0.00000 0.04261
|
|
19 5PX -0.00424 0.00000 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 -0.00424 0.00000 0.00000 0.00000
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00301
|
|
22 6PX 0.00987 0.00000 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00987 0.00000 0.00000 0.00000
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00748
|
|
25 7PX 0.00709 0.00000 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00709 0.00000 0.00000 0.00000
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00671
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
29 8D+1 -0.00212 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 -0.00212 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 1.15499
|
|
17 3S -0.11667 0.27827
|
|
18 4S -0.16064 0.26378 0.32308
|
|
19 5PX 0.00000 0.00000 0.00000 1.01593
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 1.01593
|
|
21 5PZ 0.01411 -0.01601 -0.06693 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 -0.04157 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04157
|
|
24 6PZ -0.03523 0.03770 0.15509 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 -0.03750 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03750
|
|
27 7PZ -0.02718 0.04125 0.08007 0.00000 0.00000
|
|
28 8D 0 0.00135 0.00349 -0.02089 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.01085 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01085
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PZ 1.03326
|
|
22 6PX 0.00000 0.11797
|
|
23 6PY 0.00000 0.00000 0.11797
|
|
24 6PZ -0.07985 0.00000 0.00000 0.20490
|
|
25 7PX 0.00000 0.08467 0.00000 0.00000 0.06083
|
|
26 7PY 0.00000 0.00000 0.08467 0.00000 0.00000
|
|
27 7PZ -0.03266 0.00000 0.00000 0.07350 0.00000
|
|
28 8D 0 0.01772 0.00000 0.00000 -0.04079 0.00000
|
|
29 8D+1 0.00000 -0.02528 0.00000 0.00000 -0.01816
|
|
30 8D-1 0.00000 0.00000 -0.02528 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 7PY 0.06083
|
|
27 7PZ 0.00000 0.02942
|
|
28 8D 0 0.00000 -0.01320 0.00906
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00542
|
|
30 8D-1 -0.01816 0.00000 0.00000 0.00000 0.00542
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32
|
|
31 8D+2 0.00000
|
|
32 8D-2 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.09117
|
|
2 2S -0.04274 0.47369
|
|
3 3S -0.04837 0.43315 0.66172
|
|
4 4PX 0.00000 0.00000 0.00000 0.65169
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.65169
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.24882 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.24882
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
16 2S 0.00000 -0.00001 0.00167 0.00000 0.00000
|
|
17 3S 0.00009 -0.00226 -0.02751 0.00000 0.00000
|
|
18 4S 0.00072 -0.00837 -0.03022 0.00000 0.00000
|
|
19 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
21 5PZ 0.00000 -0.00023 -0.00066 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 0.00527 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 0.00527
|
|
24 6PZ -0.00076 0.01233 0.00206 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 0.00420 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 0.00420
|
|
27 7PZ -0.00023 0.00466 -0.00175 0.00000 0.00000
|
|
28 8D 0 -0.00085 0.00984 0.00642 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.01377 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01377
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.55264
|
|
7 5PX 0.00000 0.38191
|
|
8 5PY 0.00000 0.00000 0.38191
|
|
9 5PZ 0.17450 0.00000 0.00000 0.22265
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00200
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
16 2S -0.00033 0.00000 0.00000 -0.00221 -0.00010
|
|
17 3S 0.01887 0.00000 0.00000 0.02821 0.00173
|
|
18 4S -0.01290 0.00000 0.00000 -0.05059 -0.00006
|
|
19 5PX 0.00000 -0.00065 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 0.00000 -0.00065 0.00000 0.00000
|
|
21 5PZ -0.00208 0.00000 0.00000 -0.00870 -0.00022
|
|
22 6PX 0.00000 0.00959 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00000 0.00959 0.00000 0.00000
|
|
24 6PZ 0.08153 0.00000 0.00000 0.10528 0.00409
|
|
25 7PX 0.00000 -0.00224 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00000 -0.00224 0.00000 0.00000
|
|
27 7PZ 0.01296 0.00000 0.00000 0.01776 0.00000
|
|
28 8D 0 0.02163 0.00000 0.00000 0.00774 0.00092
|
|
29 8D+1 0.00000 0.02586 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.02586 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00168
|
|
12 6D-1 0.00000 0.00168
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.16899
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.16964
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.00306
|
|
18 4S 0.00000 0.00000 0.00000 0.00000 0.00370
|
|
19 5PX -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 6PX 0.00146 0.00000 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00146 0.00000 0.00000 0.00000
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 7PX 0.00083 0.00000 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00083 0.00000 0.00000 0.00000
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 8D+1 0.00095 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00095 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 2.30999
|
|
17 3S -0.04001 0.55654
|
|
18 4S -0.09542 0.44684 0.64617
|
|
19 5PX 0.00000 0.00000 0.00000 2.07935
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 2.07935
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 -0.06627 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.06627
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 -0.01615 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01615
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PZ 2.06651
|
|
22 6PX 0.00000 0.52306
|
|
23 6PY 0.00000 0.00000 0.52306
|
|
24 6PZ -0.05294 0.00000 0.00000 0.40980
|
|
25 7PX 0.00000 0.26846 0.00000 0.00000 0.35769
|
|
26 7PY 0.00000 0.00000 0.26846 0.00000 0.00000
|
|
27 7PZ -0.00583 0.00000 0.00000 0.09184 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 7PY 0.35769
|
|
27 7PZ 0.00000 0.05885
|
|
28 8D 0 0.00000 0.00000 0.01813
|
|
29 8D+1 0.00000 0.00000 0.00000 0.01699
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01699
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32
|
|
31 8D+2 0.00000
|
|
32 8D-2 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.99903 0.99952 0.99952 0.00000
|
|
2 2S 0.88005 0.44003 0.44003 0.00000
|
|
3 3S 0.99643 0.49821 0.49821 0.00000
|
|
4 4PX 0.92369 0.57214 0.35155 0.22059
|
|
5 4PY 0.92369 0.57214 0.35155 0.22059
|
|
6 4PZ 0.84682 0.42341 0.42341 0.00000
|
|
7 5PX 0.66329 0.38460 0.27869 0.10592
|
|
8 5PY 0.66329 0.38460 0.27869 0.10592
|
|
9 5PZ 0.49480 0.24740 0.24740 0.00000
|
|
10 6D 0 0.00837 0.00419 0.00419 0.00000
|
|
11 6D+1 0.00490 0.00230 0.00260 -0.00030
|
|
12 6D-1 0.00490 0.00230 0.00260 -0.00030
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 2.00008 1.00004 1.00004 0.00000
|
|
16 2S 2.00395 1.00197 1.00197 0.00000
|
|
17 3S 0.97944 0.48972 0.48972 0.00000
|
|
18 4S 0.89987 0.44994 0.44994 0.00000
|
|
19 5PX 1.99618 0.99881 0.99737 0.00144
|
|
20 5PY 1.99618 0.99881 0.99737 0.00144
|
|
21 5PZ 1.99584 0.99792 0.99792 0.00000
|
|
22 6PX 0.74157 0.54972 0.19186 0.35786
|
|
23 6PY 0.74157 0.54972 0.19186 0.35786
|
|
24 6PZ 0.65323 0.32662 0.32662 0.00000
|
|
25 7PX 0.61280 0.45376 0.15904 0.29473
|
|
26 7PY 0.61280 0.45376 0.15904 0.29473
|
|
27 7PZ 0.17827 0.08913 0.08913 0.00000
|
|
28 8D 0 0.06381 0.03191 0.03191 0.00000
|
|
29 8D+1 0.05757 0.03866 0.01891 0.01976
|
|
30 8D-1 0.05757 0.03866 0.01891 0.01976
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 O 8.102801 0.306455
|
|
2 S 0.306455 15.284290
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 O 0.916364 -0.263937
|
|
2 S -0.263937 1.611511
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.409256 0.652427
|
|
2 S 0.409256 1.347573
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O -0.409256 0.652427
|
|
2 S 0.409256 1.347573
|
|
Electronic spatial extent (au): <R**2>= 82.2220
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 2.2327 Tot= 2.2327
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -17.3900 YY= -17.3900 ZZ= -18.4170
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.3423 YY= 0.3423 ZZ= -0.6847
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.5865 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.8985 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.8985 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -18.3133 YYYY= -18.3133 ZZZZ= -66.0905 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -6.1044 XXZZ= -14.4285 YYZZ= -14.4285
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.525241861867D+01 E-N=-1.214705134021D+03 KE= 4.722872972065D+02
|
|
Symmetry A1 KE= 3.894410517533D+02
|
|
Symmetry A2 KE=-1.318055326129D-50
|
|
Symmetry B1 KE= 4.142312272660D+01
|
|
Symmetry B2 KE= 4.142312272660D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -92.067359 121.179466
|
|
2 O -20.634844 29.211043
|
|
3 O -9.065349 18.717282
|
|
4 O -6.752139 17.582252
|
|
5 O -6.752139 17.594059
|
|
6 O -6.743026 17.594059
|
|
7 O -1.436180 2.820704
|
|
8 O -0.945178 2.794454
|
|
9 O -0.650109 2.415325
|
|
10 O -0.650109 1.978307
|
|
11 O -0.624969 1.978307
|
|
12 O -0.409067 2.278390
|
|
13 O -0.409067 2.278390
|
|
14 V 0.178171 1.583843
|
|
15 V 0.605534 2.805899
|
|
16 V 0.616918 2.644127
|
|
17 V 0.616918 2.644127
|
|
18 V 0.691070 3.367898
|
|
19 V 0.718122 1.675405
|
|
20 V 0.718122 1.675405
|
|
21 V 0.800269 2.122614
|
|
22 V 0.800269 2.122614
|
|
23 V 1.010145 2.617214
|
|
24 V 1.238735 3.436912
|
|
25 V 1.238735 3.436912
|
|
26 V 1.412324 4.171357
|
|
27 V 1.915752 4.017687
|
|
28 V 2.884003 4.158767
|
|
29 V 2.884003 4.158767
|
|
30 V 3.051761 4.410632
|
|
31 V 3.051761 4.410632
|
|
32 V 3.566853 5.528240
|
|
Total kinetic energy from orbitals= 4.768440775076D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.666443 0.666443 -1.332886
|
|
2 Atom 1.348820 1.348820 -2.697640
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 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 -1.3329 96.447 34.415 32.171 0.0000 0.0000 1.0000
|
|
1 O(17) Bbb 0.6664 -48.223 -17.207 -16.086 0.0000 1.0000 0.0000
|
|
Bcc 0.6664 -48.223 -17.207 -16.086 1.0000 0.0000 0.0000
|
|
|
|
Baa -2.6976 -110.601 -39.465 -36.892 0.0000 0.0000 1.0000
|
|
2 S(33) Bbb 1.3488 55.300 19.733 18.446 1.0000 0.0000 0.0000
|
|
Bcc 1.3488 55.300 19.733 18.446 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Mar 26 00:05:55 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-pVDZ\O1S1(3)\LOOS\26-Mar-2019
|
|
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\S,1,1.49681906\\V
|
|
ersion=ES64L-G09RevD.01\State=3-SG\HF=-472.3325187\MP2=-472.6516505\MP
|
|
3=-472.6440916\PUHF=-472.3325187\PMP2-0=-472.6516505\MP4SDQ=-472.65496
|
|
19\CCSD=-472.6519057\CCSD(T)=-472.6624975\RMSD=8.267e-09\PG=C*V [C*(O1
|
|
S1)]\\@
|
|
|
|
|
|
QED = W**5 (WHICH WAS WHAT WE WANTED)
|
|
Job cpu time: 0 days 0 hours 0 minutes 12.3 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Mar 26 00:05:55 2019.
|