1161 lines
65 KiB
Plaintext
1161 lines
65 KiB
Plaintext
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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/43348/Gau-34058.inp" -scrdir="/mnt/beegfs/tmpdir/43348/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34059.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 14:14:26 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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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 Fri Apr 5 14:14:26 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 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 Fri Apr 5 14:14:27 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 primitive shells out of 53 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.7245400000D-02 0.1000000000D+01
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Atom Na1 Shell 6 P 6 bf 6 - 8 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 7 P 6 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.2053000000D-01 0.1000000000D+01
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Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.6157530000D-02 0.1000000000D+01
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Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.9730000000D-01 0.1000000000D+01
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Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.4674443000D-01 0.1000000000D+01
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There are 11 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 9 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 4 symmetry adapted basis functions of B1U symmetry.
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There are 4 symmetry adapted basis functions of B2U symmetry.
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There are 4 symmetry adapted basis functions of B3U symmetry.
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27 basis functions, 81 primitive gaussians, 29 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 Fri Apr 5 14:14:27 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= 27 RedAO= T EigKep= 1.36D-01 NBF= 9 2 2 2 0 4 4 4
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NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4
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Leave Link 302 at Fri Apr 5 14:14:27 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 14:14:27 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 6.16D-03 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= -161.623801977549
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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) (T1U) (T1U) (T1U) (A1G)
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(T2G) (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 Fri Apr 5 14:14:28 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=938796.
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IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436
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LenX= 33508436 LenY= 33507154
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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= 378 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= -161.849436184472
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DIIS: error= 8.61D-03 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -161.849436184472 IErMin= 1 ErrMin= 8.61D-03
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ErrMax= 8.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-03 BMatP= 2.88D-03
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IDIUse=3 WtCom= 9.14D-01 WtEn= 8.61D-02
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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= 0.075 Goal= None Shift= 0.000
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GapD= 0.075 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=2.84D-03 MaxDP=2.44D-02 OVMax= 1.03D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -161.851156633989 Delta-E= -0.001720449517 Rises=F Damp=T
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DIIS: error= 4.64D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -161.851156633989 IErMin= 2 ErrMin= 4.64D-03
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ErrMax= 4.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-04 BMatP= 2.88D-03
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IDIUse=3 WtCom= 9.54D-01 WtEn= 4.64D-02
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Coeff-Com: -0.112D+01 0.212D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.107D+01 0.207D+01
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Gap= 0.062 Goal= None Shift= 0.000
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RMSDP=1.75D-03 MaxDP=1.31D-02 DE=-1.72D-03 OVMax= 1.77D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -161.853021438785 Delta-E= -0.001864804796 Rises=F Damp=F
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DIIS: error= 5.27D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -161.853021438785 IErMin= 3 ErrMin= 5.27D-04
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ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 8.09D-04
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||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03
|
||
|
Coeff-Com: -0.450D+00 0.836D+00 0.614D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.448D+00 0.832D+00 0.616D+00
|
||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||
|
RMSDP=9.10D-04 MaxDP=1.74D-02 DE=-1.86D-03 OVMax= 1.24D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -161.853040124225 Delta-E= -0.000018685441 Rises=F Damp=F
|
||
|
DIIS: error= 3.29D-05 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -161.853040124225 IErMin= 4 ErrMin= 3.29D-05
|
||
|
ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 2.77D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.111D-01-0.279D-01 0.390D-01 0.978D+00
|
||
|
Coeff: 0.111D-01-0.279D-01 0.390D-01 0.978D+00
|
||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||
|
RMSDP=4.76D-05 MaxDP=9.73D-04 DE=-1.87D-05 OVMax= 4.43D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -161.853040313863 Delta-E= -0.000000189637 Rises=F Damp=F
|
||
|
DIIS: error= 4.03D-06 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -161.853040313863 IErMin= 5 ErrMin= 4.03D-06
|
||
|
ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 4.65D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.137D-02 0.318D-02 0.493D-02-0.769D-01 0.107D+01
|
||
|
Coeff: -0.137D-02 0.318D-02 0.493D-02-0.769D-01 0.107D+01
|
||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||
|
RMSDP=7.87D-06 MaxDP=1.62D-04 DE=-1.90D-07 OVMax= 9.01D-05
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -161.853040314977 Delta-E= -0.000000001114 Rises=F Damp=F
|
||
|
DIIS: error= 4.41D-07 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -161.853040314977 IErMin= 6 ErrMin= 4.41D-07
|
||
|
ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.07D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.612D-04 0.111D-03-0.102D-02 0.205D-03-0.308D-01 0.103D+01
|
||
|
Coeff: -0.612D-04 0.111D-03-0.102D-02 0.205D-03-0.308D-01 0.103D+01
|
||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||
|
RMSDP=6.53D-07 MaxDP=1.20D-05 DE=-1.11D-09 OVMax= 9.65D-06
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -161.853040314990 Delta-E= -0.000000000013 Rises=F Damp=F
|
||
|
DIIS: error= 1.13D-08 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -161.853040314990 IErMin= 7 ErrMin= 1.13D-08
|
||
|
ErrMax= 1.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-15 BMatP= 1.91D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.906D-06 0.241D-05 0.590D-04-0.122D-03 0.305D-02-0.797D-01
|
||
|
Coeff-Com: 0.108D+01
|
||
|
Coeff: -0.906D-06 0.241D-05 0.590D-04-0.122D-03 0.305D-02-0.797D-01
|
||
|
Coeff: 0.108D+01
|
||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||
|
RMSDP=1.61D-08 MaxDP=2.85D-07 DE=-1.29D-11 OVMax= 2.50D-07
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -161.853040314990 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 5.05D-10 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -161.853040314990 IErMin= 8 ErrMin= 5.05D-10
|
||
|
ErrMax= 5.05D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-18 BMatP= 1.65D-15
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.994D-07 0.205D-06-0.577D-07-0.640D-06 0.105D-04-0.581D-03
|
||
|
Coeff-Com: -0.108D-01 0.101D+01
|
||
|
Coeff: -0.994D-07 0.205D-06-0.577D-07-0.640D-06 0.105D-04-0.581D-03
|
||
|
Coeff: -0.108D-01 0.101D+01
|
||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||
|
RMSDP=6.46D-10 MaxDP=1.11D-08 DE=-2.56D-13 OVMax= 1.03D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -161.853040315 A.U. after 8 cycles
|
||
|
NFock= 8 Conv=0.65D-09 -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= 1.618420824330D+02 PE=-3.897079965488D+02 EE= 6.601287380084D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Fri Apr 5 14:14:29 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= 6.16D-03 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 27
|
||
|
NBasis= 27 NAE= 6 NBE= 5 NFC= 1 NFV= 0
|
||
|
NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22
|
||
|
Singles contribution to E2= -0.2450712991D-04
|
||
|
Leave Link 801 at Fri Apr 5 14:14:29 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 5 LenV= 33364433
|
||
|
LASXX= 4852 LTotXX= 4852 LenRXX= 4852
|
||
|
LTotAB= 5949 MaxLAS= 56550 LenRXY= 56550
|
||
|
NonZer= 62010 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 782298
|
||
|
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= 33364433
|
||
|
LASXX= 3994 LTotXX= 3994 LenRXX= 45240
|
||
|
LTotAB= 3093 MaxLAS= 45240 LenRXY= 3093
|
||
|
NonZer= 49608 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 769229
|
||
|
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 = 0.9281247802D-04 E2= -0.2414915101D-03
|
||
|
alpha-beta T2 = 0.2881833891D-03 E2= -0.8824878657D-03
|
||
|
beta-beta T2 = 0.4073939808D-04 E2= -0.1494964624D-03
|
||
|
ANorm= 0.1000218247D+01
|
||
|
E2 = -0.1297982968D-02 EUMP2 = -0.16185433829796D+03
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.16185304031D+03 E(PMP2)= -0.16185433830D+03
|
||
|
Leave Link 804 at Fri Apr 5 14:14:30 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(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=896928.
|
||
|
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= 378 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)= -0.16596943D-04
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.5050591D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0012979925
|
||
|
E3= 0.16717562D-04 EROMP3= -0.16185432158D+03
|
||
|
E4(SDQ)= -0.45089799D-04 ROMP4(SDQ)= -0.16185436667D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.12979925E-02 E(Corr)= -161.85433831
|
||
|
NORM(A)= 0.10002182D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 1.4134845D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0012979204
|
||
|
DE(Corr)= -0.12807595E-02 E(CORR)= -161.85432107 Delta= 1.72D-05
|
||
|
NORM(A)= 0.10002182D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 1.4072214D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0013007596
|
||
|
DE(Corr)= -0.12809499E-02 E(CORR)= -161.85432126 Delta=-1.90D-07
|
||
|
NORM(A)= 0.10002207D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 1.2904244D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0012867595
|
||
|
DE(Corr)= -0.12850164E-02 E(CORR)= -161.85432533 Delta=-4.07D-06
|
||
|
NORM(A)= 0.10002105D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 1.9013819D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0013222775
|
||
|
DE(Corr)= -0.12638505E-02 E(CORR)= -161.85430417 Delta= 2.12D-05
|
||
|
NORM(A)= 0.10002480D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 3.3419420D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0013298480
|
||
|
DE(Corr)= -0.13182038E-02 E(CORR)= -161.85435852 Delta=-5.44D-05
|
||
|
NORM(A)= 0.10002609D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 5.7846038D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0013298445
|
||
|
DE(Corr)= -0.13298378E-02 E(CORR)= -161.85437015 Delta=-1.16D-05
|
||
|
NORM(A)= 0.10002609D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 1.9913006D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0013298417
|
||
|
DE(Corr)= -0.13298398E-02 E(CORR)= -161.85437015 Delta=-1.98D-09
|
||
|
NORM(A)= 0.10002609D+01
|
||
|
CI/CC converged in 8 iterations to DelEn=-1.98D-09 Conv= 1.00D-07 ErrA1= 1.99D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.65D-03
|
||
|
Time for triples= 14.04 seconds.
|
||
|
T4(CCSD)= -0.27129811D-04
|
||
|
T5(CCSD)= 0.63566180D-06
|
||
|
CCSD(T)= -0.16185439665D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 14:15:26 2019, MaxMem= 33554432 cpu: 18.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||
|
(T2G) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U)
|
||
|
(T2G) (T2G) (T2G) (EG) (EG)
|
||
|
The electronic state is 2-A1G.
|
||
|
Alpha occ. eigenvalues -- -40.47993 -2.80068 -1.51946 -1.51946 -1.51946
|
||
|
Alpha occ. eigenvalues -- -0.18208
|
||
|
Alpha virt. eigenvalues -- 0.01045 0.01045 0.01045 0.01864 0.03739
|
||
|
Alpha virt. eigenvalues -- 0.03739 0.03739 0.12821 0.12821 0.12821
|
||
|
Alpha virt. eigenvalues -- 0.12821 0.12821 0.14840 0.16299 0.16299
|
||
|
Alpha virt. eigenvalues -- 0.16299 0.38279 0.38279 0.38279 0.38279
|
||
|
Alpha virt. eigenvalues -- 0.38279
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -40.47993 -2.80068 -1.51946 -1.51946 -1.51946
|
||
|
1 1 Na 1S 1.00258 -0.24522 0.00000 0.00000 0.00000
|
||
|
2 2S -0.01065 1.03110 0.00000 0.00000 0.00000
|
||
|
3 3S -0.00051 0.01413 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00042 -0.00936 0.00000 0.00000 0.00000
|
||
|
5 5S -0.00012 0.00257 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99879
|
||
|
7 6PY 0.00000 0.00000 0.99879 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.99879 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00842
|
||
|
10 7PY 0.00000 0.00000 0.00842 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00842 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00270
|
||
|
13 8PY 0.00000 0.00000 -0.00270 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -0.00270 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00083
|
||
|
16 9PY 0.00000 0.00000 0.00083 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00083 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-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 -- -0.18208 0.01045 0.01045 0.01045 0.01864
|
||
|
1 1 Na 1S 0.03692 0.00000 0.00000 0.00000 -0.00806
|
||
|
2 2S -0.19096 0.00000 0.00000 0.00000 0.07626
|
||
|
3 3S 0.61931 0.00000 0.00000 0.00000 0.11343
|
||
|
4 4S 0.42408 0.00000 0.00000 0.00000 -1.25951
|
||
|
5 5S 0.00574 0.00000 0.00000 0.00000 1.65962
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.02352 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.02352 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.02352 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.09685 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.09685 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.09685 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.08348 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.08348 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.08348 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 1.02954 0.00000
|
||
|
16 9PY 0.00000 0.00000 1.02954 0.00000 0.00000
|
||
|
17 9PZ 0.00000 1.02954 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-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 -- 0.03739 0.03739 0.03739 0.12821 0.12821
|
||
|
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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 -0.05869 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.05869 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.05869 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.04138 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.04138 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.04138 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 1.28257 0.00000 0.00000
|
||
|
13 8PY 0.00000 1.28257 0.00000 0.00000 0.00000
|
||
|
14 8PZ 1.28257 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.84922 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.84922 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.84922 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.01608 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.30177
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.30134 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.06516 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.22282
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 1.22109 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(T2G)--V (T2G)--V (EG)--V (A1G)--V (T1U)--V
|
||
|
Eigenvalues -- 0.12821 0.12821 0.12821 0.14840 0.16299
|
||
|
1 1 Na 1S 0.00000 0.00000 0.00000 -0.03627 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.05246 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -2.48482 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 3.31462 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -1.11912 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.17666
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 1.46573
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -1.34704
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.46783
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.30134 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.30177 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.01608 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.30177 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 1.22109 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 1.22282 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.06516 0.00000 0.00000
|
||
|
27 11D-2 0.00000 1.22282 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(T1U)--V (T1U)--V (T2G)--V (T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 0.16299 0.16299 0.38279 0.38279 0.38279
|
||
|
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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.17666 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.17666 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 1.46573 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 1.46573 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY -1.34704 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -1.34704 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.46783 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.46783 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 1.61883 0.00000
|
||
|
20 10D-1 0.00000 0.00000 1.61883 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 1.61883
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -1.10290 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -1.10290 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -1.10290
|
||
|
26 27
|
||
|
(EG)--V (EG)--V
|
||
|
Eigenvalues -- 0.38279 0.38279
|
||
|
1 1 Na 1S 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 1.61883 0.00386
|
||
|
19 10D+1 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000
|
||
|
21 10D+2 -0.00386 1.61883
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 -1.10290 -0.00263
|
||
|
24 11D+1 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000
|
||
|
26 11D+2 0.00263 -1.10290
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Na 1S 1.06667
|
||
|
2 2S -0.27057 1.09975
|
||
|
3 3S 0.01889 -0.10369 0.38375
|
||
|
4 4S 0.01837 -0.09064 0.26250 0.17993
|
||
|
5 5S -0.00054 0.00155 0.00359 0.00241 0.00004
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.99758
|
||
|
7 6PY 0.00000 0.99758
|
||
|
8 6PZ 0.00000 0.00000 0.99758
|
||
|
9 7PX 0.00841 0.00000 0.00000 0.00007
|
||
|
10 7PY 0.00000 0.00841 0.00000 0.00000 0.00007
|
||
|
11 7PZ 0.00000 0.00000 0.00841 0.00000 0.00000
|
||
|
12 8PX -0.00269 0.00000 0.00000 -0.00002 0.00000
|
||
|
13 8PY 0.00000 -0.00269 0.00000 0.00000 -0.00002
|
||
|
14 8PZ 0.00000 0.00000 -0.00269 0.00000 0.00000
|
||
|
15 9PX 0.00083 0.00000 0.00000 0.00001 0.00000
|
||
|
16 9PY 0.00000 0.00083 0.00000 0.00000 0.00001
|
||
|
17 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00007
|
||
|
12 8PX 0.00000 0.00001
|
||
|
13 8PY 0.00000 0.00000 0.00001
|
||
|
14 8PZ -0.00002 0.00000 0.00000 0.00001
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Na 1S 1.06530
|
||
|
2 2S -0.26352 1.06328
|
||
|
3 3S -0.00397 0.01457 0.00020
|
||
|
4 4S 0.00272 -0.00965 -0.00013 0.00009
|
||
|
5 5S -0.00075 0.00265 0.00004 -0.00002 0.00001
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.99758
|
||
|
7 6PY 0.00000 0.99758
|
||
|
8 6PZ 0.00000 0.00000 0.99758
|
||
|
9 7PX 0.00841 0.00000 0.00000 0.00007
|
||
|
10 7PY 0.00000 0.00841 0.00000 0.00000 0.00007
|
||
|
11 7PZ 0.00000 0.00000 0.00841 0.00000 0.00000
|
||
|
12 8PX -0.00269 0.00000 0.00000 -0.00002 0.00000
|
||
|
13 8PY 0.00000 -0.00269 0.00000 0.00000 -0.00002
|
||
|
14 8PZ 0.00000 0.00000 -0.00269 0.00000 0.00000
|
||
|
15 9PX 0.00083 0.00000 0.00000 0.00001 0.00000
|
||
|
16 9PY 0.00000 0.00083 0.00000 0.00000 0.00001
|
||
|
17 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00007
|
||
|
12 8PX 0.00000 0.00001
|
||
|
13 8PY 0.00000 0.00000 0.00001
|
||
|
14 8PZ -0.00002 0.00000 0.00000 0.00001
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Na 1S 2.13197
|
||
|
2 2S -0.13244 2.16303
|
||
|
3 3S 0.00005 -0.01486 0.38395
|
||
|
4 4S 0.00042 -0.01700 0.23026 0.18002
|
||
|
5 5S -0.00001 0.00031 0.00189 0.00188 0.00005
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.99515
|
||
|
7 6PY 0.00000 1.99515
|
||
|
8 6PZ 0.00000 0.00000 1.99515
|
||
|
9 7PX 0.00260 0.00000 0.00000 0.00014
|
||
|
10 7PY 0.00000 0.00260 0.00000 0.00000 0.00014
|
||
|
11 7PZ 0.00000 0.00000 0.00260 0.00000 0.00000
|
||
|
12 8PX -0.00024 0.00000 0.00000 -0.00003 0.00000
|
||
|
13 8PY 0.00000 -0.00024 0.00000 0.00000 -0.00003
|
||
|
14 8PZ 0.00000 0.00000 -0.00024 0.00000 0.00000
|
||
|
15 9PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00014
|
||
|
12 8PX 0.00000 0.00001
|
||
|
13 8PY 0.00000 0.00000 0.00001
|
||
|
14 8PZ -0.00003 0.00000 0.00000 0.00001
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 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 1.99904 1.00012 0.99892 0.00119
|
||
|
3 3S 0.60128 0.59876 0.00252 0.59624
|
||
|
4 4S 0.39558 0.39721 -0.00163 0.39884
|
||
|
5 5S 0.00411 0.00392 0.00019 0.00372
|
||
|
6 6PX 1.99753 0.99876 0.99876 0.00000
|
||
|
7 6PY 1.99753 0.99876 0.99876 0.00000
|
||
|
8 6PZ 1.99753 0.99876 0.99876 0.00000
|
||
|
9 7PX 0.00271 0.00136 0.00136 0.00000
|
||
|
10 7PY 0.00271 0.00136 0.00136 0.00000
|
||
|
11 7PZ 0.00271 0.00136 0.00136 0.00000
|
||
|
12 8PX -0.00026 -0.00013 -0.00013 0.00000
|
||
|
13 8PY -0.00026 -0.00013 -0.00013 0.00000
|
||
|
14 8PZ -0.00026 -0.00013 -0.00013 0.00000
|
||
|
15 9PX 0.00002 0.00001 0.00001 0.00000
|
||
|
16 9PY 0.00002 0.00001 0.00001 0.00000
|
||
|
17 9PZ 0.00002 0.00001 0.00001 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-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>= 27.1814
|
||
|
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= -12.1866 YY= -12.1866 ZZ= -12.1866
|
||
|
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= -57.4479 YYYY= -57.4479 ZZZZ= -57.4479 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -19.1493 XXZZ= -19.1493 YYZZ= -19.1493
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-3.897079965575D+02 KE= 1.618420824330D+02
|
||
|
Symmetry AG KE= 1.265009686977D+02
|
||
|
Symmetry B1G KE= 6.902314439594D-62
|
||
|
Symmetry B2G KE= 7.952088899975D-62
|
||
|
Symmetry B3G KE= 5.445124398316D-62
|
||
|
Symmetry AU KE= 0.000000000000D+00
|
||
|
Symmetry B1U KE= 1.178037124509D+01
|
||
|
Symmetry B2U KE= 1.178037124509D+01
|
||
|
Symmetry B3U KE= 1.178037124509D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -40.479933 56.271926
|
||
|
2 (A1G)--O -2.800683 6.843674
|
||
|
3 (T1U)--O -1.519457 5.890186
|
||
|
4 (T1U)--O -1.519457 5.890186
|
||
|
5 (T1U)--O -1.519457 5.890186
|
||
|
6 (A1G)--O -0.182078 0.269768
|
||
|
7 (T1U)--V 0.010450 0.019243
|
||
|
8 (T1U)--V 0.010450 0.019243
|
||
|
9 (T1U)--V 0.010450 0.019243
|
||
|
10 (A1G)--V 0.018639 0.038393
|
||
|
11 (T1U)--V 0.037395 0.086932
|
||
|
12 (T1U)--V 0.037395 0.086932
|
||
|
13 (T1U)--V 0.037395 0.086932
|
||
|
14 (EG)--V 0.128207 0.146050
|
||
|
15 (T2G)--V 0.128207 0.146050
|
||
|
16 (T2G)--V 0.128207 0.146050
|
||
|
17 (T2G)--V 0.128207 0.146050
|
||
|
18 (EG)--V 0.128207 0.146050
|
||
|
19 (A1G)--V 0.148398 0.262070
|
||
|
20 (T1U)--V 0.162988 0.410460
|
||
|
21 (T1U)--V 0.162988 0.410460
|
||
|
22 (T1U)--V 0.162988 0.410460
|
||
|
23 (T2G)--V 0.382793 0.464405
|
||
|
24 (T2G)--V 0.382793 0.464405
|
||
|
25 (T2G)--V 0.382793 0.464405
|
||
|
26 (EG)--V 0.382793 0.464405
|
||
|
27 (EG)--V 0.382793 0.464405
|
||
|
Total kinetic energy from orbitals= 1.621118505252D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Na(23) 0.51728 611.95885 218.36213 204.12750
|
||
|
--------------------------------------------------------
|
||
|
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 Fri Apr 5 14:15:28 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Na1(2)\LOOS\05-Apr-
|
||
|
2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr
|
||
|
int\\G2\\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530403\
|
||
|
MP2=-161.8543383\MP3=-161.8543216\PUHF=-161.8530403\PMP2-0=-161.854338
|
||
|
3\MP4SDQ=-161.8543667\CCSD=-161.8543702\CCSD(T)=-161.8543966\RMSD=6.45
|
||
|
8e-10\PG=OH [O(Na1)]\\@
|
||
|
|
||
|
|
||
|
MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS.
|
||
|
RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM.
|
||
|
I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS.
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 20.5 seconds.
|
||
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 14:15:28 2019.
|