913 lines
48 KiB
Plaintext
913 lines
48 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Na.inp
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Output=Na.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2308.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2309.
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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-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=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 12:44:18 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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Na
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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= 23
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AtmWgt= 22.9897697
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 10.4000000
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NMagM= 2.2175200
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AtZNuc= 11.0000000
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Leave Link 101 at Wed Mar 27 12:44:18 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 11 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Na(2)
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Framework group OH[O(Na)]
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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 11 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 12:44:18 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: 10 primitive shells out of 50 were deleted.
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AO basis set (Overlap normalization):
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Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.3170000000D+05 0.4576968739D-03
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0.4755000000D+04 0.3541553722D-02
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0.1082000000D+04 0.1821428338D-01
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0.3064000000D+03 0.7147404359D-01
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0.9953000000D+02 0.2117356273D+00
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0.3542000000D+02 0.4147602122D+00
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0.1330000000D+02 0.3709987233D+00
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0.4392000000D+01 0.6338688302D-01
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0.5889000000D+00 0.6939680803D-02
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Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1082000000D+04 -0.4526150790D-04
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0.3064000000D+03 -0.5966383369D-03
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0.9953000000D+02 -0.5970014817D-02
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0.3542000000D+02 -0.3483655995D-01
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0.1330000000D+02 -0.9981709905D-01
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0.4392000000D+01 0.9835167592D-01
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0.1676000000D+01 0.5860734427D+00
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0.5889000000D+00 0.4323455809D+00
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Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1082000000D+04 0.1131296858D-04
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0.3064000000D+03 -0.4558907345D-04
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0.3542000000D+02 -0.1922093388D-02
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0.1330000000D+02 -0.1365091354D-02
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0.4392000000D+01 -0.4329042791D-02
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0.1676000000D+01 0.1538630902D-01
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0.5889000000D+00 -0.1890802127D+00
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0.5640000000D-01 0.1064412228D+01
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Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.2307000000D-01 0.1000000000D+01
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Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.1381000000D+03 0.5803313987D-02
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0.3224000000D+02 0.4162329754D-01
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0.9985000000D+01 0.1630754189D+00
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0.3484000000D+01 0.3598154996D+00
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0.1231000000D+01 0.4506550210D+00
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0.4177000000D+00 0.2276666773D+00
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Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.3224000000D+02 0.2244409400D-03
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0.9985000000D+01 -0.1037541740D-02
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0.3484000000D+01 0.1672012306D-02
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0.1231000000D+01 -0.1614034108D-01
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0.4177000000D+00 0.1370817258D-01
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0.6513000000D-01 0.9966411495D+00
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Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.2053000000D-01 0.1000000000D+01
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Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.9730000000D-01 0.1000000000D+01
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There are 7 symmetry adapted cartesian basis functions of AG symmetry.
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There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 6 symmetry adapted basis functions of AG symmetry.
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There are 1 symmetry adapted basis functions of B1G symmetry.
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There are 1 symmetry adapted basis functions of B2G symmetry.
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There are 1 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 3 symmetry adapted basis functions of B1U symmetry.
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There are 3 symmetry adapted basis functions of B2U symmetry.
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There are 3 symmetry adapted basis functions of B3U symmetry.
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18 basis functions, 71 primitive gaussians, 19 cartesian basis functions
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6 alpha electrons 5 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 12:44:19 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= 18 RedAO= T EigKep= 3.46D-01 NBF= 6 1 1 1 0 3 3 3
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NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
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Leave Link 302 at Wed Mar 27 12:44:19 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 12:44:19 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -161.623665963404
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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) (A1G)
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Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
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(T2G) (T2G) (EG) (EG)
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The electronic state of the initial guess is 2-A1G.
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Leave Link 401 at Wed Mar 27 12:44:19 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=876837.
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IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
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LenX= 33527168 LenY= 33526286
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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= 171 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= -161.849538018426
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DIIS: error= 1.20D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -161.849538018426 IErMin= 1 ErrMin= 1.20D-02
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ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.76D-03
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IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-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= 0.092 Goal= None Shift= 0.000
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GapD= 0.092 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
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Damping current iteration by 2.50D-01
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RMSDP=3.65D-03 MaxDP=2.22D-02 OVMax= 9.30D-03
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Cycle 2 Pass 1 IDiag 1:
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E= -161.850353679259 Delta-E= -0.000815660833 Rises=F Damp=T
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DIIS: error= 8.98D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -161.850353679259 IErMin= 2 ErrMin= 8.98D-03
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ErrMax= 8.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 2.76D-03
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IDIUse=3 WtCom= 9.10D-01 WtEn= 8.98D-02
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Coeff-Com: -0.319D+01 0.419D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.291D+01 0.391D+01
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Gap= 0.081 Goal= None Shift= 0.000
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RMSDP=2.95D-03 MaxDP=1.68D-02 DE=-8.16D-04 OVMax= 5.32D-04
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Cycle 3 Pass 1 IDiag 1:
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E= -161.853019765186 Delta-E= -0.002666085927 Rises=F Damp=F
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DIIS: error= 3.30D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -161.853019765186 IErMin= 3 ErrMin= 3.30D-04
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ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 1.60D-03
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IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
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Coeff-Com: -0.171D+00 0.192D+00 0.979D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.171D+00 0.192D+00 0.979D+00
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Gap= 0.081 Goal= None Shift= 0.000
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RMSDP=1.15D-04 MaxDP=1.33D-03 DE=-2.67D-03 OVMax= 2.46D-04
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Cycle 4 Pass 1 IDiag 1:
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E= -161.853026584319 Delta-E= -0.000006819133 Rises=F Damp=F
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DIIS: error= 2.84D-05 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -161.853026584319 IErMin= 4 ErrMin= 2.84D-05
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ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 2.03D-06
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.365D-01 0.505D-01-0.132D+00 0.112D+01
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Coeff: -0.365D-01 0.505D-01-0.132D+00 0.112D+01
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Gap= 0.081 Goal= None Shift= 0.000
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RMSDP=9.10D-06 MaxDP=1.25D-04 DE=-6.82D-06 OVMax= 1.79D-05
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Cycle 5 Pass 1 IDiag 1:
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E= -161.853026641325 Delta-E= -0.000000057005 Rises=F Damp=F
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DIIS: error= 4.40D-06 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -161.853026641325 IErMin= 5 ErrMin= 4.40D-06
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ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 8.20D-09
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01
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Coeff: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01
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Gap= 0.081 Goal= None Shift= 0.000
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RMSDP=1.49D-06 MaxDP=1.69D-05 DE=-5.70D-08 OVMax= 2.26D-06
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Cycle 6 Pass 1 IDiag 1:
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E= -161.853026642250 Delta-E= -0.000000000925 Rises=F Damp=F
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DIIS: error= 4.29D-07 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -161.853026642250 IErMin= 6 ErrMin= 4.29D-07
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ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 2.02D-10
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01
|
|
Coeff: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01
|
|
Gap= 0.081 Goal= None Shift= 0.000
|
|
RMSDP=1.85D-07 MaxDP=2.33D-06 DE=-9.25D-10 OVMax= 1.93D-07
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -161.853026642259 Delta-E= -0.000000000009 Rises=F Damp=F
|
|
DIIS: error= 1.69D-08 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -161.853026642259 IErMin= 7 ErrMin= 1.69D-08
|
|
ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-15 BMatP= 1.87D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01
|
|
Coeff-Com: 0.103D+01
|
|
Coeff: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01
|
|
Coeff: 0.103D+01
|
|
Gap= 0.081 Goal= None Shift= 0.000
|
|
RMSDP=7.62D-09 MaxDP=9.66D-08 DE=-8.70D-12 OVMax= 7.85D-09
|
|
|
|
SCF Done: E(ROHF) = -161.853026642 A.U. after 7 cycles
|
|
NFock= 7 Conv=0.76D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.618442173908D+02 PE=-3.897121852073D+02 EE= 6.601494117425D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Wed Mar 27 12:44:20 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+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 1.45D-05
|
|
Largest core mixing into a valence orbital is 1.38D-05
|
|
Largest valence mixing into a core orbital is 1.43D-05
|
|
Largest core mixing into a valence orbital is 1.37D-05
|
|
Range of M.O.s used for correlation: 2 18
|
|
NBasis= 18 NAE= 6 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 17 NOA= 5 NOB= 4 NVA= 12 NVB= 13
|
|
Singles contribution to E2= -0.2429830295D-04
|
|
Leave Link 801 at Wed Mar 27 12:44:20 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= 33373702
|
|
LASXX= 1195 LTotXX= 1195 LenRXX= 1195
|
|
LTotAB= 1683 MaxLAS= 16150 LenRXY= 16150
|
|
NonZer= 18190 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 738241
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 33373702
|
|
LASXX= 1015 LTotXX= 1015 LenRXX= 12920
|
|
LTotAB= 684 MaxLAS= 12920 LenRXY= 684
|
|
NonZer= 14552 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 734500
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.7819316810D-04 E2= -0.2018526965D-03
|
|
alpha-beta T2 = 0.2564168088D-03 E2= -0.7809015746D-03
|
|
beta-beta T2 = 0.3748986968D-04 E2= -0.1368882548D-03
|
|
ANorm= 0.1000193392D+01
|
|
E2 = -0.1143940829D-02 EUMP2 = -0.16185417058309D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.16185302664D+03 E(PMP2)= -0.16185417058D+03
|
|
Leave Link 804 at Wed Mar 27 12:44:21 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500.
|
|
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
MP4(R+Q)= -0.22993558D-04
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.2264678D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0011439813
|
|
E3= 0.23078948D-04 EROMP3= -0.16185414750D+03
|
|
E4(SDQ)= -0.39309621D-04 ROMP4(SDQ)= -0.16185418681D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.11439813E-02 E(Corr)= -161.85417062
|
|
NORM(A)= 0.10001934D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.3498758D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0011438685
|
|
DE(Corr)= -0.11204559E-02 E(CORR)= -161.85414710 Delta= 2.35D-05
|
|
NORM(A)= 0.10001934D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.3430566D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0011452165
|
|
DE(Corr)= -0.11206445E-02 E(CORR)= -161.85414729 Delta=-1.89D-07
|
|
NORM(A)= 0.10001948D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.2611261D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0011350448
|
|
DE(Corr)= -0.11232385E-02 E(CORR)= -161.85414988 Delta=-2.59D-06
|
|
NORM(A)= 0.10001861D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.9669977D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0011619586
|
|
DE(Corr)= -0.11010833E-02 E(CORR)= -161.85412773 Delta= 2.22D-05
|
|
NORM(A)= 0.10002261D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 5.9506363D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0011629329
|
|
DE(Corr)= -0.11610152E-02 E(CORR)= -161.85418766 Delta=-5.99D-05
|
|
NORM(A)= 0.10002283D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 5.7469569D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0011629139
|
|
DE(Corr)= -0.11629049E-02 E(CORR)= -161.85418955 Delta=-1.89D-06
|
|
NORM(A)= 0.10002283D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.4270737D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0011629118
|
|
DE(Corr)= -0.11629122E-02 E(CORR)= -161.85418955 Delta=-7.29D-09
|
|
NORM(A)= 0.10002283D+01
|
|
CI/CC converged in 8 iterations to DelEn=-7.29D-09 Conv= 1.00D-07 ErrA1= 1.43D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.62D-03
|
|
Time for triples= 3.46 seconds.
|
|
T4(CCSD)= -0.23682368D-04
|
|
T5(CCSD)= 0.61524624D-06
|
|
CCSD(T)= -0.16185421262D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 12:44:34 2019, MaxMem= 33554432 cpu: 7.6
|
|
(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) (A1G)
|
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
|
(T2G) (T2G) (T2G) (EG)
|
|
The electronic state is 2-A1G.
|
|
Alpha occ. eigenvalues -- -40.47959 -2.80051 -1.51928 -1.51928 -1.51928
|
|
Alpha occ. eigenvalues -- -0.18207
|
|
Alpha virt. eigenvalues -- 0.02371 0.02371 0.02371 0.10557 0.14607
|
|
Alpha virt. eigenvalues -- 0.14607 0.14607 0.26573 0.26573 0.26573
|
|
Alpha virt. eigenvalues -- 0.26573 0.26573
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -40.47959 -2.80051 -1.51928 -1.51928 -1.51928
|
|
1 1 Na 1S 1.00258 -0.24523 0.00000 0.00000 0.00000
|
|
2 2S -0.01065 1.03098 0.00000 0.00000 0.00000
|
|
3 3S -0.00041 0.01225 0.00000 0.00000 0.00000
|
|
4 4S 0.00024 -0.00568 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99881
|
|
6 5PY 0.00000 0.00000 0.99881 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.99881 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00813
|
|
9 6PY 0.00000 0.00000 0.00813 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00813 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00197
|
|
12 7PY 0.00000 0.00000 -0.00197 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 -0.00197 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
|
|
6 7 8 9 10
|
|
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
|
Eigenvalues -- -0.18207 0.02371 0.02371 0.02371 0.10557
|
|
1 1 Na 1S 0.03691 0.00000 0.00000 0.00000 -0.03455
|
|
2 2S -0.19122 0.00000 0.00000 0.00000 -0.00100
|
|
3 3S 0.61663 0.00000 0.00000 0.00000 -1.99628
|
|
4 4S 0.43078 0.00000 0.00000 0.00000 2.04434
|
|
5 5PX 0.00000 0.00000 0.00000 -0.05293 0.00000
|
|
6 5PY 0.00000 -0.05293 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.05293 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.03610 0.00000
|
|
9 6PY 0.00000 0.03610 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.03610 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.97658 0.00000
|
|
12 7PY 0.00000 0.97658 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.97658 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
|
|
11 12 13 14 15
|
|
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 0.14607 0.14607 0.14607 0.26573 0.26573
|
|
1 1 Na 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 -0.17546 0.00000 0.00000
|
|
6 5PY -0.17546 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.17546 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 1.36992 0.00000 0.00000
|
|
9 6PY 1.36992 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 1.36992 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 -0.93977 0.00000 0.00000
|
|
12 7PY -0.93977 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.93977 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.99837 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.05703 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18
|
|
(T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 0.26573 0.26573 0.26573
|
|
1 1 Na 1S 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.05703
|
|
15 8D+1 0.00000 0.00000 0.00000
|
|
16 8D-1 1.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.99837
|
|
18 8D-2 0.00000 1.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06667
|
|
2 2S -0.27056 1.09960
|
|
3 3S 0.01934 -0.10528 0.38038
|
|
4 4S 0.01753 -0.08823 0.26556 0.18560
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99762
|
|
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 0.00812
|
|
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 -0.00197
|
|
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
|
|
6 7 8 9 10
|
|
6 5PY 0.99762
|
|
7 5PZ 0.00000 0.99762
|
|
8 6PX 0.00000 0.00000 0.00007
|
|
9 6PY 0.00812 0.00000 0.00000 0.00007
|
|
10 6PZ 0.00000 0.00812 0.00000 0.00000 0.00007
|
|
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
12 7PY -0.00197 0.00000 0.00000 -0.00002 0.00000
|
|
13 7PZ 0.00000 -0.00197 0.00000 0.00000 -0.00002
|
|
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
|
|
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
|
|
16 17 18
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06531
|
|
2 2S -0.26351 1.06304
|
|
3 3S -0.00342 0.01264 0.00015
|
|
4 4S 0.00163 -0.00586 -0.00007 0.00003
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99762
|
|
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 0.00812
|
|
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 -0.00197
|
|
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
|
|
6 7 8 9 10
|
|
6 5PY 0.99762
|
|
7 5PZ 0.00000 0.99762
|
|
8 6PX 0.00000 0.00000 0.00007
|
|
9 6PY 0.00812 0.00000 0.00000 0.00007
|
|
10 6PZ 0.00000 0.00812 0.00000 0.00000 0.00007
|
|
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
12 7PY -0.00197 0.00000 0.00000 -0.00002 0.00000
|
|
13 7PZ 0.00000 -0.00197 0.00000 0.00000 -0.00002
|
|
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
|
|
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
|
|
16 17 18
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 2.13199
|
|
2 2S -0.13243 2.16264
|
|
3 3S 0.00005 -0.01545 0.38053
|
|
4 4S 0.00038 -0.01594 0.23300 0.18563
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.99523
|
|
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 0.00251
|
|
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 -0.00018
|
|
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
|
|
6 7 8 9 10
|
|
6 5PY 1.99523
|
|
7 5PZ 0.00000 1.99523
|
|
8 6PX 0.00000 0.00000 0.00013
|
|
9 6PY 0.00251 0.00000 0.00000 0.00013
|
|
10 6PZ 0.00000 0.00251 0.00000 0.00000 0.00013
|
|
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
12 7PY -0.00018 0.00000 0.00000 -0.00002 0.00000
|
|
13 7PZ 0.00000 -0.00018 0.00000 0.00000 -0.00002
|
|
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
|
|
11 12 13 14 15
|
|
11 7PX 0.00001
|
|
12 7PY 0.00000 0.00001
|
|
13 7PZ 0.00000 0.00000 0.00001
|
|
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
|
|
16 17 18
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Na 1S 1.99999 1.00000 0.99999 0.00000
|
|
2 2S 1.99881 1.00000 0.99881 0.00119
|
|
3 3S 0.59813 0.59594 0.00219 0.59376
|
|
4 4S 0.40307 0.40406 -0.00099 0.40505
|
|
5 5PX 1.99757 0.99878 0.99878 0.00000
|
|
6 5PY 1.99757 0.99878 0.99878 0.00000
|
|
7 5PZ 1.99757 0.99878 0.99878 0.00000
|
|
8 6PX 0.00262 0.00131 0.00131 0.00000
|
|
9 6PY 0.00262 0.00131 0.00131 0.00000
|
|
10 6PZ 0.00262 0.00131 0.00131 0.00000
|
|
11 7PX -0.00019 -0.00009 -0.00009 0.00000
|
|
12 7PY -0.00019 -0.00009 -0.00009 0.00000
|
|
13 7PZ -0.00019 -0.00009 -0.00009 0.00000
|
|
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
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Na 11.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Na 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Na 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Na 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 27.1375
|
|
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= -12.1670 YY= -12.1670 ZZ= -12.1670
|
|
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= -56.8648 YYYY= -56.8648 ZZZZ= -56.8648 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -18.9549 XXZZ= -18.9549 YYZZ= -18.9549
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-3.897121855354D+02 KE= 1.618442173908D+02
|
|
Symmetry AG KE= 1.265016527991D+02
|
|
Symmetry B1G KE= 2.336492334384D-61
|
|
Symmetry B2G KE= 2.531264198665D-61
|
|
Symmetry B3G KE= 2.527005677590D-61
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 1.178085486389D+01
|
|
Symmetry B2U KE= 1.178085486389D+01
|
|
Symmetry B3U KE= 1.178085486389D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -40.479593 56.271940
|
|
2 (A1G)--O -2.800515 6.843948
|
|
3 (T1U)--O -1.519281 5.890427
|
|
4 (T1U)--O -1.519281 5.890427
|
|
5 (T1U)--O -1.519281 5.890427
|
|
6 (A1G)--O -0.182072 0.269877
|
|
7 (T1U)--V 0.023711 0.068896
|
|
8 (T1U)--V 0.023711 0.068896
|
|
9 (T1U)--V 0.023711 0.068896
|
|
10 (A1G)--V 0.105569 0.230090
|
|
11 (T1U)--V 0.146065 0.394625
|
|
12 (T1U)--V 0.146065 0.394625
|
|
13 (T1U)--V 0.146065 0.394625
|
|
14 (EG)--V 0.265731 0.340550
|
|
15 (T2G)--V 0.265731 0.340550
|
|
16 (T2G)--V 0.265731 0.340550
|
|
17 (T2G)--V 0.265731 0.340550
|
|
18 (EG)--V 0.265731 0.340550
|
|
Total kinetic energy from orbitals= 1.621140940674D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Na(23) 0.51728 611.95372 218.36030 204.12579
|
|
--------------------------------------------------------
|
|
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 Na(23) 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 12:44:35 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-pVDZ\Na1(2)\LOOS\27-Mar-2019
|
|
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\
|
|
\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530266\MP2=-161
|
|
.8541706\MP3=-161.8541475\PUHF=-161.8530266\PMP2-0=-161.8541706\MP4SDQ
|
|
=-161.8541868\CCSD=-161.8541896\CCSD(T)=-161.8542126\RMSD=7.616e-09\PG
|
|
=OH [O(Na1)]\\@
|
|
|
|
|
|
THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS,
|
|
AND HAVE NOT LOVE,
|
|
I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL.
|
|
AND THOUGH I HAVE THE GIFT OF PROPHECY,
|
|
AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE.
|
|
AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS,
|
|
AND HAVE NOT LOVE, I AM NOTHING.
|
|
AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR,
|
|
AND THOUGH I GIVE MY BODY TO BE BURNED,
|
|
AND HAVE NOT LOVE IT PROFITETH ME NOTHING.
|
|
LOVE SUFFERETH LONG, AND IS KIND,
|
|
LOVE ENVIETH NOT,
|
|
LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP,
|
|
DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN,
|
|
IS NOT EASILY PROVOKED, THINKETH NO EVIL,
|
|
REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH,
|
|
BEARETH ALL THINGS, BELIEVETH ALL THINGS,
|
|
HOPETH ALL THINGS, ENDURETH ALL THINGS.
|
|
LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL,
|
|
WHETHER THERE BE TONGUES, THEY SHALL CEASE,
|
|
WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY.
|
|
FOR WE KNOW IN PART, AND WE PROPHESY IN PART.
|
|
BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART
|
|
SHALL BE DONE AWAY.
|
|
WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD,
|
|
I THOUGHT AS A CHILD.
|
|
BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS.
|
|
FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE.
|
|
NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN.
|
|
AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE.
|
|
BUT THE GREATEST OF THESE IS LOVE.
|
|
|
|
I CORINTHIANS 13
|
|
Job cpu time: 0 days 0 hours 0 minutes 10.2 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 12:44:35 2019.
|