1215 lines
70 KiB
Plaintext
1215 lines
70 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=N.inp
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Output=N.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2416.inp" -scrdir="/mnt/beegfs/tmpdir/41746/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2417.
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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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27-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 12:52:50 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 = 4
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N
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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= 14
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AtmWgt= 14.0030740
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NucSpn= 2
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AtZEff= 0.0000000
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NQMom= 2.0440000
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NMagM= 0.4037610
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AtZNuc= 7.0000000
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Leave Link 101 at Wed Mar 27 12:52:50 2019, MaxMem= 33554432 cpu: 0.2
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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 7 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry N(4)
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Framework group OH[O(N)]
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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 7 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 12:52:50 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 N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1293000000D+01 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1787000000D+00 0.1000000000D+01
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Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.5550000000D+00 0.1000000000D+01
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Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.1725000000D+00 0.1000000000D+01
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Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.1654000000D+01 0.1000000000D+01
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Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
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0.4690000000D+00 0.1000000000D+01
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Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
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0.1093000000D+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 2 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 Wed Mar 27 12:52:51 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= 1.52D-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 Wed Mar 27 12:52:51 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 Wed Mar 27 12:52:51 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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= -54.1498026973485
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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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The electronic state of the initial guess is 4-A1G.
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Leave Link 401 at Wed Mar 27 12:52:51 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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E= -54.3748124048610
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DIIS: error= 7.85D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -54.3748124048610 IErMin= 1 ErrMin= 7.85D-02
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ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-02 BMatP= 7.12D-02
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IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-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= 0.764 Goal= None Shift= 0.000
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GapD= 0.764 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=6.63D-03 MaxDP=8.89D-02 OVMax= 9.42D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -54.3943573437794 Delta-E= -0.019544938918 Rises=F Damp=F
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DIIS: error= 1.74D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -54.3943573437794 IErMin= 2 ErrMin= 1.74D-02
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ErrMax= 1.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-03 BMatP= 7.12D-02
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IDIUse=3 WtCom= 8.26D-01 WtEn= 1.74D-01
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Coeff-Com: 0.112D+00 0.888D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.928D-01 0.907D+00
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Gap= 0.729 Goal= None Shift= 0.000
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RMSDP=2.09D-03 MaxDP=2.68D-02 DE=-1.95D-02 OVMax= 3.59D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -54.3970022918178 Delta-E= -0.002644948038 Rises=F Damp=F
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DIIS: error= 5.67D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -54.3970022918178 IErMin= 3 ErrMin= 5.67D-03
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ErrMax= 5.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-04 BMatP= 4.63D-03
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IDIUse=3 WtCom= 9.43D-01 WtEn= 5.67D-02
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Coeff-Com: -0.207D-01 0.233D+00 0.788D+00
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Coeff-En: 0.000D+00 0.857D-01 0.914D+00
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Coeff: -0.195D-01 0.224D+00 0.795D+00
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Gap= 0.741 Goal= None Shift= 0.000
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RMSDP=5.65D-04 MaxDP=7.41D-03 DE=-2.64D-03 OVMax= 9.30D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -54.3973577571811 Delta-E= -0.000355465363 Rises=F Damp=F
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DIIS: error= 9.87D-05 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -54.3973577571811 IErMin= 4 ErrMin= 9.87D-05
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ErrMax= 9.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 5.31D-04
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.146D-03-0.606D-02-0.381D-02 0.101D+01
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Coeff: 0.146D-03-0.606D-02-0.381D-02 0.101D+01
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Gap= 0.741 Goal= None Shift= 0.000
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RMSDP=7.27D-06 MaxDP=9.83D-05 DE=-3.55D-04 OVMax= 1.39D-04
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Cycle 5 Pass 1 IDiag 1:
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E= -54.3973578366504 Delta-E= -0.000000079469 Rises=F Damp=F
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DIIS: error= 7.05D-06 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -54.3973578366504 IErMin= 5 ErrMin= 7.05D-06
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ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 1.30D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.163D-03-0.141D-02-0.725D-02-0.210D+00 0.122D+01
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Coeff: 0.163D-03-0.141D-02-0.725D-02-0.210D+00 0.122D+01
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Gap= 0.741 Goal= None Shift= 0.000
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RMSDP=1.12D-06 MaxDP=1.63D-05 DE=-7.95D-08 OVMax= 1.35D-05
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Cycle 6 Pass 1 IDiag 1:
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E= -54.3973578375745 Delta-E= -0.000000000924 Rises=F Damp=F
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DIIS: error= 3.88D-07 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -54.3973578375745 IErMin= 6 ErrMin= 3.88D-07
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ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 9.28D-10
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.499D-05 0.658D-04 0.198D-03 0.352D-02-0.462D-01 0.104D+01
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Coeff: -0.499D-05 0.658D-04 0.198D-03 0.352D-02-0.462D-01 0.104D+01
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Gap= 0.741 Goal= None Shift= 0.000
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RMSDP=3.21D-08 MaxDP=5.22D-07 DE=-9.24D-10 OVMax= 4.77D-07
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Cycle 7 Pass 1 IDiag 1:
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E= -54.3973578375755 Delta-E= -0.000000000001 Rises=F Damp=F
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DIIS: error= 3.21D-09 at cycle 7 NSaved= 7.
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NSaved= 7 IEnMin= 7 EnMin= -54.3973578375755 IErMin= 7 ErrMin= 3.21D-09
|
|
ErrMax= 3.21D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-16 BMatP= 1.32D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.828D-07-0.140D-05-0.463D-05-0.247D-03 0.274D-02-0.563D-01
|
|
Coeff-Com: 0.105D+01
|
|
Coeff: 0.828D-07-0.140D-05-0.463D-05-0.247D-03 0.274D-02-0.563D-01
|
|
Coeff: 0.105D+01
|
|
Gap= 0.741 Goal= None Shift= 0.000
|
|
RMSDP=6.04D-10 MaxDP=7.27D-09 DE=-9.73D-13 OVMax= 8.14D-09
|
|
|
|
SCF Done: E(ROHF) = -54.3973578376 A.U. after 7 cycles
|
|
NFock= 7 Conv=0.60D-09 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.439743060062D+01 PE=-1.283480569155D+02 EE= 1.955326847731D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 3.7500, after 3.7500
|
|
Leave Link 502 at Wed Mar 27 12:52:52 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
|
Range of M.O.s used for correlation: 1 30
|
|
NBasis= 30 NAE= 5 NBE= 2 NFC= 0 NFV= 0
|
|
NROrb= 30 NOA= 5 NOB= 2 NVA= 25 NVB= 28
|
|
Singles contribution to E2= -0.2151859347D-02
|
|
Leave Link 801 at Wed Mar 27 12:52:52 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= 5 LenV= 33319535
|
|
LASXX= 7475 LTotXX= 7475 LenRXX= 7475
|
|
LTotAB= 8854 MaxLAS= 94500 LenRXY= 94500
|
|
NonZer= 107100 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 822871
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 2 LenV= 33319535
|
|
LASXX= 3317 LTotXX= 3317 LenRXX= 37800
|
|
LTotAB= 2667 MaxLAS= 37800 LenRXY= 2667
|
|
NonZer= 42840 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 761363
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(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 = 0.7074354635D-02 E2= -0.3104105935D-01
|
|
alpha-beta T2 = 0.1805271150D-01 E2= -0.7578981067D-01
|
|
beta-beta T2 = 0.1349549587D-04 E2= -0.2706161294D-03
|
|
ANorm= 0.1013105185D+01
|
|
E2 = -0.1092533455D+00 EUMP2 = -0.54506611183079D+02
|
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
|
E(PUHF)= -0.54397357838D+02 E(PMP2)= -0.54506611183D+02
|
|
Leave Link 804 at Wed Mar 27 12:52:53 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
MP4(R+Q)= 0.16518350D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0573578D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1073805658
|
|
E3= -0.14630283D-01 EROMP3= -0.54521241467D+02
|
|
E4(SDQ)= -0.13218781D-02 ROMP4(SDQ)= -0.54522563345D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.10734633 E(Corr)= -54.504704172
|
|
NORM(A)= 0.10125099D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 8.6500521D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1092784675
|
|
DE(Corr)= -0.12169596 E(CORR)= -54.519053796 Delta=-1.43D-02
|
|
NORM(A)= 0.10130882D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 7.7651250D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1264361761
|
|
DE(Corr)= -0.12203529 E(CORR)= -54.519393129 Delta=-3.39D-04
|
|
NORM(A)= 0.10194573D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 6.4014967D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1258779344
|
|
DE(Corr)= -0.12529903 E(CORR)= -54.522656868 Delta=-3.26D-03
|
|
NORM(A)= 0.10192847D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 3.8483066D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1257327113
|
|
DE(Corr)= -0.12524121 E(CORR)= -54.522599051 Delta= 5.78D-05
|
|
NORM(A)= 0.10192243D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 3.1099975D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1250930437
|
|
DE(Corr)= -0.12521658 E(CORR)= -54.522574417 Delta= 2.46D-05
|
|
NORM(A)= 0.10189559D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 3.7215540D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1250985678
|
|
DE(Corr)= -0.12509655 E(CORR)= -54.522454388 Delta= 1.20D-04
|
|
NORM(A)= 0.10189585D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 9.9207142D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1250974019
|
|
DE(Corr)= -0.12509759 E(CORR)= -54.522455428 Delta=-1.04D-06
|
|
NORM(A)= 0.10189581D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 1.3593344D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1250973869
|
|
DE(Corr)= -0.12509739 E(CORR)= -54.522455229 Delta= 1.99D-07
|
|
NORM(A)= 0.10189581D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 2.5926998D-07 conv= 1.00D-05.
|
|
RLE energy= -0.1250973818
|
|
DE(Corr)= -0.12509738 E(CORR)= -54.522455221 Delta= 8.30D-09
|
|
NORM(A)= 0.10189581D+01
|
|
CI/CC converged in 10 iterations to DelEn= 8.30D-09 Conv= 1.00D-07 ErrA1= 2.59D-07 Conv= 1.00D-05
|
|
Largest amplitude= 4.05D-02
|
|
Time for triples= 28.69 seconds.
|
|
T4(CCSD)= -0.23988768D-02
|
|
T5(CCSD)= -0.78954546D-05
|
|
CCSD(T)= -0.54524861993D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 12:53:59 2019, MaxMem= 33554432 cpu: 33.6
|
|
(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 (A1G) (A1G) (T1U) (T1U) (T1U)
|
|
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
|
(T2G) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) (?A)
|
|
(?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (A1G)
|
|
The electronic state is 4-A1G.
|
|
Alpha occ. eigenvalues -- -15.67142 -1.15043 -0.56629 -0.56629 -0.56629
|
|
Alpha virt. eigenvalues -- 0.58531 0.58531 0.58531 0.66571 1.18919
|
|
Alpha virt. eigenvalues -- 1.18919 1.18919 1.18919 1.18919 3.16879
|
|
Alpha virt. eigenvalues -- 3.16879 3.16879 4.18297 4.18297 4.18297
|
|
Alpha virt. eigenvalues -- 4.18297 4.18297 4.18297 4.18297 4.75557
|
|
Alpha virt. eigenvalues -- 4.75557 4.75557 4.75557 4.75557 5.65657
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -15.67142 -1.15043 -0.56629 -0.56629 -0.56629
|
|
1 1 N 1S 0.97861 -0.21545 0.00000 0.00000 0.00000
|
|
2 2S -0.00852 0.55918 0.00000 0.00000 0.00000
|
|
3 3S 0.04110 0.15185 0.00000 0.00000 0.00000
|
|
4 4S 0.00198 0.38746 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.36853
|
|
6 5PY 0.00000 0.00000 0.00000 0.36853 0.00000
|
|
7 5PZ 0.00000 0.00000 0.36853 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.49849
|
|
9 6PY 0.00000 0.00000 0.00000 0.49849 0.00000
|
|
10 6PZ 0.00000 0.00000 0.49849 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.33702
|
|
12 7PY 0.00000 0.00000 0.00000 0.33702 0.00000
|
|
13 7PZ 0.00000 0.00000 0.33702 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
|
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 0.58531 0.58531 0.58531 0.66571 1.18919
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.03544 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -1.38112 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.24116 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 1.67335 0.00000
|
|
5 5PX -0.22061 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.22061 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.22061 0.00000 0.00000
|
|
8 6PX -0.80710 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -0.80710 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.80710 0.00000 0.00000
|
|
11 7PX 1.23991 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 1.23991 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 1.23991 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02094
|
|
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 -0.00066
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 1.01023
|
|
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 0.03196
|
|
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
|
|
(EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V
|
|
Eigenvalues -- 1.18919 1.18919 1.18919 1.18919 3.16879
|
|
1 1 N 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 -1.26062
|
|
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 1.46523
|
|
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 -0.59913
|
|
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 0.00066 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.02095 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.02095 0.00000
|
|
17 8D+2 -0.02094 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.02095 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.03196 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 1.01074 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 1.01074 0.00000
|
|
22 9D+2 1.01023 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 1.01074 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
|
|
(T1U)--V (T1U)--V V V (A2U)--V
|
|
Eigenvalues -- 3.16879 3.16879 4.18297 4.18297 4.18297
|
|
1 1 N 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 -1.26062 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -1.26062 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 1.46523 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 1.46523 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY -0.59913 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.59913 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 0.98032 0.19740 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 1.00000
|
|
29 10F+3 0.00000 0.00000 -0.19740 0.98032 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V (EG)--V
|
|
Eigenvalues -- 4.18297 4.18297 4.18297 4.18297 4.75557
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.96422
|
|
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 -0.66414
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.48697
|
|
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 0.33542
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.97786 -0.20926 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.90881 0.00000 0.00000 -0.41722 0.00000
|
|
27 10F+2 0.00000 0.20926 0.97786 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 0.41722 0.00000 0.00000 0.90881 0.00000
|
|
26 27 28 29 30
|
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 4.75557 4.75557 4.75557 4.75557 5.65657
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 1.17641
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.79870
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.42779
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.20034
|
|
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 0.66414 0.00000
|
|
15 8D+1 0.00000 0.00000 1.17081 0.00000 0.00000
|
|
16 8D-1 1.17081 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.96422 0.00000
|
|
18 8D-2 0.00000 1.17081 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.33542 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.59131 0.00000 0.00000
|
|
21 9D-1 -0.59131 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.48697 0.00000
|
|
23 9D-2 0.00000 -0.59131 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
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.00410
|
|
2 2S -0.12881 0.31276
|
|
3 3S 0.00751 0.08456 0.02475
|
|
4 4S -0.08154 0.21664 0.05892 0.15013
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.13581
|
|
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 0.18371
|
|
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 0.12420
|
|
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 0.13581
|
|
7 5PZ 0.00000 0.13581
|
|
8 6PX 0.00000 0.00000 0.24849
|
|
9 6PY 0.18371 0.00000 0.00000 0.24849
|
|
10 6PZ 0.00000 0.18371 0.00000 0.00000 0.24849
|
|
11 7PX 0.00000 0.00000 0.16800 0.00000 0.00000
|
|
12 7PY 0.12420 0.00000 0.00000 0.16800 0.00000
|
|
13 7PZ 0.00000 0.12420 0.00000 0.00000 0.16800
|
|
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 0.11358
|
|
12 7PY 0.00000 0.11358
|
|
13 7PZ 0.00000 0.00000 0.11358
|
|
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 0.00000
|
|
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
|
|
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 0.00000
|
|
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
|
|
26 27 28 29 30
|
|
26 10F-1 0.00000
|
|
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 N 1S 1.00410
|
|
2 2S -0.12881 0.31276
|
|
3 3S 0.00751 0.08456 0.02475
|
|
4 4S -0.08154 0.21664 0.05892 0.15013
|
|
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 0.00000
|
|
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 0.00000
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 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 0.00000
|
|
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 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
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 0.00000 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 0.00000
|
|
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
|
|
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 0.00000
|
|
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
|
|
26 27 28 29 30
|
|
26 10F-1 0.00000
|
|
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 N 1S 2.00820
|
|
2 2S -0.02643 0.62551
|
|
3 3S 0.00787 0.12826 0.04950
|
|
4 4S -0.02404 0.36039 0.06221 0.30026
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.13581
|
|
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 0.11196
|
|
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 0.02698
|
|
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 0.13581
|
|
7 5PZ 0.00000 0.13581
|
|
8 6PX 0.00000 0.00000 0.24849
|
|
9 6PY 0.11196 0.00000 0.00000 0.24849
|
|
10 6PZ 0.00000 0.11196 0.00000 0.00000 0.24849
|
|
11 7PX 0.00000 0.00000 0.11211 0.00000 0.00000
|
|
12 7PY 0.02698 0.00000 0.00000 0.11211 0.00000
|
|
13 7PZ 0.00000 0.02698 0.00000 0.00000 0.11211
|
|
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 0.11358
|
|
12 7PY 0.00000 0.11358
|
|
13 7PZ 0.00000 0.00000 0.11358
|
|
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 0.00000
|
|
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
|
|
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 0.00000
|
|
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
|
|
26 27 28 29 30
|
|
26 10F-1 0.00000
|
|
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 N 1S 1.96560 0.98280 0.98280 0.00000
|
|
2 2S 1.08773 0.54387 0.54387 0.00000
|
|
3 3S 0.24784 0.12392 0.12392 0.00000
|
|
4 4S 0.69882 0.34941 0.34941 0.00000
|
|
5 5PX 0.27476 0.27476 0.00000 0.27476
|
|
6 5PY 0.27476 0.27476 0.00000 0.27476
|
|
7 5PZ 0.27476 0.27476 0.00000 0.27476
|
|
8 6PX 0.47257 0.47257 0.00000 0.47257
|
|
9 6PY 0.47257 0.47257 0.00000 0.47257
|
|
10 6PZ 0.47257 0.47257 0.00000 0.47257
|
|
11 7PX 0.25268 0.25268 0.00000 0.25268
|
|
12 7PY 0.25268 0.25268 0.00000 0.25268
|
|
13 7PZ 0.25268 0.25268 0.00000 0.25268
|
|
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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 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 N 7.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 N 3.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N 0.000000 3.000000
|
|
Sum of Mulliken charges = 0.00000 3.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 3.000000
|
|
Electronic spatial extent (au): <R**2>= 12.0096
|
|
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= -5.3844 YY= -5.3844 ZZ= -5.3844
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
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= -4.5967 YYYY= -4.5967 ZZZZ= -4.5967 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.5322 XXZZ= -1.5322 YYZZ= -1.5322
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.283480569598D+02 KE= 5.439743060062D+01
|
|
Symmetry AG KE= 4.877116177686D+01
|
|
Symmetry B1G KE= 1.370756084595D-61
|
|
Symmetry B2G KE= 1.697143886998D-61
|
|
Symmetry B3G KE= 1.334454850844D-61
|
|
Symmetry AU KE= 1.775522061268D-61
|
|
Symmetry B1U KE= 1.875422941254D+00
|
|
Symmetry B2U KE= 1.875422941254D+00
|
|
Symmetry B3U KE= 1.875422941254D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -15.671423 22.154738
|
|
2 (A1G)--O -1.150434 2.230843
|
|
3 (T1U)--O -0.566291 1.875423
|
|
4 (T1U)--O -0.566291 1.875423
|
|
5 (T1U)--O -0.566291 1.875423
|
|
6 (T1U)--V 0.585315 1.350848
|
|
7 (T1U)--V 0.585315 1.350848
|
|
8 (T1U)--V 0.585315 1.350848
|
|
9 (A1G)--V 0.665708 1.912193
|
|
10 (EG)--V 1.189193 1.623133
|
|
11 (EG)--V 1.189193 1.623133
|
|
12 (T2G)--V 1.189193 1.623133
|
|
13 (T2G)--V 1.189193 1.623133
|
|
14 (T2G)--V 1.189193 1.623133
|
|
15 (T1U)--V 3.168789 7.272006
|
|
16 (T1U)--V 3.168789 7.272006
|
|
17 (T1U)--V 3.168789 7.272006
|
|
18 V 4.182972 4.918500
|
|
19 V 4.182972 4.918500
|
|
20 (A2U)--V 4.182972 4.918500
|
|
21 V 4.182972 4.918500
|
|
22 V 4.182972 4.918500
|
|
23 V 4.182972 4.918500
|
|
24 V 4.182972 4.918500
|
|
25 (EG)--V 4.755573 6.666790
|
|
26 (T2G)--V 4.755573 6.666790
|
|
27 (T2G)--V 4.755573 6.666790
|
|
28 (T2G)--V 4.755573 6.666790
|
|
29 (EG)--V 4.755573 6.666790
|
|
30 (A1G)--V 5.656575 18.389394
|
|
Total kinetic energy from orbitals= 6.002369942438D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 12:53:59 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\N1(4)\LOOS\27-Mar-2019\
|
|
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\
|
|
0,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.3973578\MP2=-54.506
|
|
6112\MP3=-54.5212415\PUHF=-54.3973578\PMP2-0=-54.5066112\MP4SDQ=-54.52
|
|
25633\CCSD=-54.5224552\CCSD(T)=-54.524862\RMSD=6.042e-10\PG=OH [O(N1)]
|
|
\\@
|
|
|
|
|
|
CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS.
|
|
NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES.
|
|
THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU,
|
|
AND CARES WILL DROP OFF LIKE AUTUMN LEAVES.
|
|
|
|
-- JOHN MUIR
|
|
Job cpu time: 0 days 0 hours 0 minutes 36.6 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 12:53:59 2019.
|