2819 lines
179 KiB
Plaintext
2819 lines
179 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CO.inp
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Output=CO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-190277.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 190278.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Mar 26 19:15:16 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 = 1
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O
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C 1 RCO
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Variables:
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RCO 1.13091
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 16 12
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AtmWgt= 15.9949146 12.0000000
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 8.0000000 6.0000000
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Leave Link 101 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.130911
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---------------------------------------------------------------------
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Stoichiometry CO
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Framework group C*V[C*(CO)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.484676
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2 6 0 0.000000 0.000000 -0.646235
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344
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Leave Link 202 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 52 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.915905497096
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.915905497096
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.915905497096
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0.1752000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.915905497096
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0.2384000000D+00 0.1000000000D+01
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Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.915905497096
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.915905497096
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0.7156000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.915905497096
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.915905497096
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0.2314000000D+01 0.1000000000D+01
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Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.915905497096
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0.6450000000D+00 0.1000000000D+01
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Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.915905497096
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0.1428000000D+01 0.1000000000D+01
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Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.221207329462
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.221207329462
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.221207329462
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0.9059000000D+00 0.1000000000D+01
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Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.221207329462
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0.1285000000D+00 0.1000000000D+01
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Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.221207329462
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.221207329462
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0.3827000000D+00 0.1000000000D+01
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Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.221207329462
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0.1209000000D+00 0.1000000000D+01
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Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.221207329462
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0.1097000000D+01 0.1000000000D+01
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Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.221207329462
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0.3180000000D+00 0.1000000000D+01
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Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.221207329462
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0.7610000000D+00 0.1000000000D+01
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There are 32 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 16 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 16 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 26 symmetry adapted basis functions of A1 symmetry.
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There are 6 symmetry adapted basis functions of A2 symmetry.
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There are 14 symmetry adapted basis functions of B1 symmetry.
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There are 14 symmetry adapted basis functions of B2 symmetry.
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60 basis functions, 104 primitive gaussians, 70 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 22.4602086532 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 60 RedAO= T EigKep= 6.49D-03 NBF= 26 6 14 14
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NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14
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Leave Link 302 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Mar 26 19:15:17 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.21D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -112.754709936672
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
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Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
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(DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
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(PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA)
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(DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI)
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(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
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(SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
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(SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Tue Mar 26 19:15:18 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3678715.
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IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561
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LenX= 32648561 LenY= 32643220
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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= 1830 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= -112.739304708566
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DIIS: error= 3.80D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -112.739304708566 IErMin= 1 ErrMin= 3.80D-02
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ErrMax= 3.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-01 BMatP= 1.53D-01
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IDIUse=3 WtCom= 6.20D-01 WtEn= 3.80D-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= 0.727 Goal= None Shift= 0.000
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GapD= 0.727 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=2.11D-03 MaxDP=2.73D-02 OVMax= 5.82D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -112.772969087133 Delta-E= -0.033664378567 Rises=F Damp=F
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DIIS: error= 1.57D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -112.772969087133 IErMin= 2 ErrMin= 1.57D-02
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ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.53D-01
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IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01
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Coeff-Com: 0.979D-01 0.902D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.826D-01 0.917D+00
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Gap= 0.683 Goal= None Shift= 0.000
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RMSDP=1.00D-03 MaxDP=1.43D-02 DE=-3.37D-02 OVMax= 4.17D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -112.776738619348 Delta-E= -0.003769532215 Rises=F Damp=F
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DIIS: error= 9.87D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -112.776738619348 IErMin= 3 ErrMin= 9.87D-03
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ErrMax= 9.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-03 BMatP= 1.14D-02
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IDIUse=3 WtCom= 9.01D-01 WtEn= 9.87D-02
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Coeff-Com: -0.307D-01 0.394D+00 0.637D+00
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Coeff-En: 0.000D+00 0.277D+00 0.723D+00
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Coeff: -0.277D-01 0.383D+00 0.645D+00
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Gap= 0.692 Goal= None Shift= 0.000
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RMSDP=5.08D-04 MaxDP=1.19D-02 DE=-3.77D-03 OVMax= 1.72D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -112.779979036066 Delta-E= -0.003240416719 Rises=F Damp=F
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DIIS: error= 8.60D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -112.779979036066 IErMin= 4 ErrMin= 8.60D-04
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ErrMax= 8.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 5.22D-03
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IDIUse=3 WtCom= 9.91D-01 WtEn= 8.60D-03
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Coeff-Com: -0.354D-02 0.129D-01 0.700D-01 0.921D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.351D-02 0.128D-01 0.694D-01 0.921D+00
|
|
Gap= 0.691 Goal= None Shift= 0.000
|
|
RMSDP=7.27D-05 MaxDP=1.75D-03 DE=-3.24D-03 OVMax= 2.26D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -112.780011331958 Delta-E= -0.000032295892 Rises=F Damp=F
|
|
DIIS: error= 2.83D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -112.780011331958 IErMin= 5 ErrMin= 2.83D-04
|
|
ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 2.63D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03
|
|
Coeff-Com: 0.262D-02-0.294D-01-0.673D-01-0.115D+00 0.121D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.261D-02-0.293D-01-0.671D-01-0.114D+00 0.121D+01
|
|
Gap= 0.691 Goal= None Shift= 0.000
|
|
RMSDP=5.16D-05 MaxDP=1.78D-03 DE=-3.23D-05 OVMax= 1.01D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -112.780014824202 Delta-E= -0.000003492244 Rises=F Damp=F
|
|
DIIS: error= 5.31D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -112.780014824202 IErMin= 6 ErrMin= 5.31D-05
|
|
ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 2.51D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.315D-03 0.444D-02 0.827D-02 0.169D-01-0.257D+00 0.123D+01
|
|
Coeff: -0.315D-03 0.444D-02 0.827D-02 0.169D-01-0.257D+00 0.123D+01
|
|
Gap= 0.692 Goal= None Shift= 0.000
|
|
RMSDP=6.63D-06 MaxDP=1.93D-04 DE=-3.49D-06 OVMax= 1.40D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -112.780014930618 Delta-E= -0.000000106417 Rises=F Damp=F
|
|
DIIS: error= 1.34D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -112.780014930618 IErMin= 7 ErrMin= 1.34D-05
|
|
ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 7.02D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.179D-04-0.245D-03-0.688D-03 0.139D-03 0.323D-01-0.423D+00
|
|
Coeff-Com: 0.139D+01
|
|
Coeff: 0.179D-04-0.245D-03-0.688D-03 0.139D-03 0.323D-01-0.423D+00
|
|
Coeff: 0.139D+01
|
|
Gap= 0.692 Goal= None Shift= 0.000
|
|
RMSDP=1.22D-06 MaxDP=1.83D-05 DE=-1.06D-07 OVMax= 3.30D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -112.780014937637 Delta-E= -0.000000007019 Rises=F Damp=F
|
|
DIIS: error= 1.44D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -112.780014937637 IErMin= 8 ErrMin= 1.44D-06
|
|
ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-11 BMatP= 4.85D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.963D-05-0.144D-03-0.297D-03-0.553D-03 0.459D-02 0.445D-01
|
|
Coeff-Com: -0.285D+00 0.124D+01
|
|
Coeff: 0.963D-05-0.144D-03-0.297D-03-0.553D-03 0.459D-02 0.445D-01
|
|
Coeff: -0.285D+00 0.124D+01
|
|
Gap= 0.692 Goal= None Shift= 0.000
|
|
RMSDP=2.20D-07 MaxDP=5.64D-06 DE=-7.02D-09 OVMax= 3.94D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -112.780014937724 Delta-E= -0.000000000087 Rises=F Damp=F
|
|
DIIS: error= 9.03D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -112.780014937724 IErMin= 9 ErrMin= 9.03D-08
|
|
ErrMax= 9.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-13 BMatP= 6.23D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.144D-05 0.222D-04 0.547D-04 0.887D-04-0.126D-02 0.202D-03
|
|
Coeff-Com: 0.200D-01-0.176D+00 0.116D+01
|
|
Coeff: -0.144D-05 0.222D-04 0.547D-04 0.887D-04-0.126D-02 0.202D-03
|
|
Coeff: 0.200D-01-0.176D+00 0.116D+01
|
|
Gap= 0.692 Goal= None Shift= 0.000
|
|
RMSDP=2.56D-08 MaxDP=6.60D-07 DE=-8.72D-11 OVMax= 3.17D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -112.780014937725 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.40D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -112.780014937725 IErMin=10 ErrMin= 1.40D-08
|
|
ErrMax= 1.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-15 BMatP= 4.05D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.144D-06-0.209D-05-0.573D-05-0.416D-05 0.144D-03-0.464D-03
|
|
Coeff-Com: -0.180D-03 0.115D-01-0.148D+00 0.114D+01
|
|
Coeff: 0.144D-06-0.209D-05-0.573D-05-0.416D-05 0.144D-03-0.464D-03
|
|
Coeff: -0.180D-03 0.115D-01-0.148D+00 0.114D+01
|
|
Gap= 0.692 Goal= None Shift= 0.000
|
|
RMSDP=2.53D-09 MaxDP=6.99D-08 DE=-5.40D-13 OVMax= 3.04D-08
|
|
|
|
SCF Done: E(ROHF) = -112.780014938 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.25D-08 -V/T= 2.0016
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.125983088480D+02 PE=-3.107204037997D+02 EE= 6.288187136083D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Mar 26 19:15:19 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.21D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.24D-04
|
|
Largest core mixing into a valence orbital is 4.16D-05
|
|
Largest valence mixing into a core orbital is 2.24D-04
|
|
Largest core mixing into a valence orbital is 4.16D-05
|
|
Range of M.O.s used for correlation: 3 60
|
|
NBasis= 60 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53
|
|
Singles contribution to E2= -0.1016717189D-15
|
|
Leave Link 801 at Tue Mar 26 19:15:19 2019, MaxMem= 33554432 cpu: 0.4
|
|
(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= 33264682
|
|
LASXX= 116060 LTotXX= 116060 LenRXX= 116060
|
|
LTotAB= 124767 MaxLAS= 720650 LenRXY= 720650
|
|
NonZer= 769370 LenScr= 1572864 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2409574
|
|
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= 5 LenV= 33264682
|
|
LASXX= 116060 LTotXX= 116060 LenRXX= 720650
|
|
LTotAB= 103811 MaxLAS= 720650 LenRXY= 103811
|
|
NonZer= 769370 LenScr= 1572864 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2397325
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1324793501D-01 E2= -0.4514436890D-01
|
|
alpha-beta T2 = 0.7629370294D-01 E2= -0.2652262011D+00
|
|
beta-beta T2 = 0.1324793501D-01 E2= -0.4514436890D-01
|
|
ANorm= 0.1050137883D+01
|
|
E2 = -0.3555149389D+00 EUMP2 = -0.11313552987667D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.11278001494D+03 E(PMP2)= -0.11313552988D+03
|
|
Leave Link 804 at Tue Mar 26 19:15:21 2019, MaxMem= 33554432 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 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=3622503.
|
|
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= 1830 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.36959786D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.6966717D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3481074060
|
|
E3= 0.38691825D-02 EROMP3= -0.11313166069D+03
|
|
E4(SDQ)= -0.95159224D-02 ROMP4(SDQ)= -0.11314117662D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.34794978 E(Corr)= -113.12796472
|
|
NORM(A)= 0.10474188D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.5492403D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3472524962
|
|
DE(Corr)= -0.34361351 E(CORR)= -113.12362845 Delta= 4.34D-03
|
|
NORM(A)= 0.10471755D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.8031750D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3521645243
|
|
DE(Corr)= -0.34651336 E(CORR)= -113.12652830 Delta=-2.90D-03
|
|
NORM(A)= 0.10498257D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.0051429D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3607370671
|
|
DE(Corr)= -0.34982500 E(CORR)= -113.12983994 Delta=-3.31D-03
|
|
NORM(A)= 0.10616080D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 9.5183778D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3583689468
|
|
DE(Corr)= -0.36236749 E(CORR)= -113.14238243 Delta=-1.25D-02
|
|
NORM(A)= 0.10573342D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 8.7231418D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3585289604
|
|
DE(Corr)= -0.35814949 E(CORR)= -113.13816443 Delta= 4.22D-03
|
|
NORM(A)= 0.10577565D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 9.0683937D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3585214915
|
|
DE(Corr)= -0.35852375 E(CORR)= -113.13853869 Delta=-3.74D-04
|
|
NORM(A)= 0.10577668D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.6877078D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3585244217
|
|
DE(Corr)= -0.35852631 E(CORR)= -113.13854125 Delta=-2.56D-06
|
|
NORM(A)= 0.10577653D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.2344867D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3585230332
|
|
DE(Corr)= -0.35852202 E(CORR)= -113.13853696 Delta= 4.28D-06
|
|
NORM(A)= 0.10577658D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.0031193D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3585229697
|
|
DE(Corr)= -0.35852301 E(CORR)= -113.13853795 Delta=-9.91D-07
|
|
NORM(A)= 0.10577658D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.8467053D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3585229595
|
|
DE(Corr)= -0.35852288 E(CORR)= -113.13853781 Delta= 1.38D-07
|
|
NORM(A)= 0.10577660D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.9719091D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3585229716
|
|
DE(Corr)= -0.35852297 E(CORR)= -113.13853791 Delta=-9.37D-08
|
|
NORM(A)= 0.10577660D+01
|
|
CI/CC converged in 12 iterations to DelEn=-9.37D-08 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05
|
|
Largest amplitude= 6.71D-02
|
|
Time for triples= 67.35 seconds.
|
|
T4(CCSD)= -0.18466650D-01
|
|
T5(CCSD)= 0.14760063D-02
|
|
CCSD(T)= -0.11315552855D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 19:24:51 2019, MaxMem= 33554432 cpu: 73.5
|
|
(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 (SG) (SG) (SG) (SG) (PI) (PI) (SG)
|
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA)
|
|
(DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI)
|
|
(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
|
(SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
|
|
(SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -20.66598 -11.36082 -1.51943 -0.80336 -0.63784
|
|
Alpha occ. eigenvalues -- -0.63784 -0.55391
|
|
Alpha virt. eigenvalues -- 0.13761 0.13761 0.27669 0.43748 0.45259
|
|
Alpha virt. eigenvalues -- 0.45259 0.71966 0.81754 0.81754 0.81779
|
|
Alpha virt. eigenvalues -- 0.81779 0.82864 1.06429 1.06429 1.35197
|
|
Alpha virt. eigenvalues -- 1.58938 1.77391 1.77391 2.19028 2.19028
|
|
Alpha virt. eigenvalues -- 2.21233 2.29947 2.29947 2.78506 2.91417
|
|
Alpha virt. eigenvalues -- 2.91417 3.12514 3.12514 3.25123 3.25123
|
|
Alpha virt. eigenvalues -- 3.30158 3.30158 3.44368 3.61936 3.61936
|
|
Alpha virt. eigenvalues -- 3.74532 4.50284 4.50284 4.89083 5.51847
|
|
Alpha virt. eigenvalues -- 5.51847 5.92538 5.92538 6.60862 6.71904
|
|
Alpha virt. eigenvalues -- 6.71904 6.74523 6.74523 7.22701 7.22701
|
|
Alpha virt. eigenvalues -- 7.24939 7.51705 12.86572
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.66598 -11.36082 -1.51943 -0.80336 -0.63784
|
|
1 1 O 1S 0.97681 -0.00068 -0.19260 -0.10034 0.00000
|
|
2 2S -0.00866 0.00040 0.45452 0.27268 0.00000
|
|
3 3S 0.04345 0.00038 0.12432 0.08047 0.00000
|
|
4 4S 0.00301 0.00148 0.17791 0.30399 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.30707
|
|
7 5PZ -0.00167 -0.00059 -0.09261 0.28427 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.39540
|
|
10 6PZ 0.00137 -0.00010 -0.10139 0.33982 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.25202
|
|
13 7PZ -0.00032 -0.00079 -0.00275 0.17554 0.00000
|
|
14 8D 0 0.00029 0.00012 0.00961 -0.01065 0.00000
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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01124
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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19 9D 0 -0.00040 -0.00047 0.01553 -0.02104 0.00000
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.03086
|
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 10F 0 0.00007 0.00005 -0.00476 0.00448 0.00000
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25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00636
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00011 0.97911 -0.10911 0.12363 0.00000
|
|
32 2S 0.00105 -0.00834 0.21490 -0.30688 0.00000
|
|
33 3S 0.00021 0.04055 0.05208 -0.07866 0.00000
|
|
34 4S -0.00089 0.00115 0.04087 -0.07553 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.15747
|
|
37 5PZ 0.00047 0.00290 0.11872 -0.07029 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.20158
|
|
40 6PZ 0.00108 -0.00113 0.12130 -0.06175 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.08156
|
|
43 7PZ -0.00062 -0.00031 0.01284 0.02649 0.00000
|
|
44 8D 0 0.00030 0.00124 0.02666 -0.01439 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.02825
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00030 -0.00039 0.02637 -0.00640 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.04166
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00009 0.00028 0.00964 -0.00553 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.01012
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O V V V
|
|
Eigenvalues -- -0.63784 -0.55391 0.13761 0.13761 0.27669
|
|
1 1 O 1S 0.00000 0.01427 0.00000 0.00000 -0.07415
|
|
2 2S 0.00000 -0.03222 0.00000 0.00000 0.12476
|
|
3 3S 0.00000 -0.01011 0.00000 0.00000 0.04433
|
|
4 4S 0.00000 -0.01572 0.00000 0.00000 2.94587
|
|
5 5PX 0.30707 0.00000 -0.19461 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.19461 0.00000
|
|
7 5PZ 0.00000 0.14784 0.00000 0.00000 0.02131
|
|
8 6PX 0.39540 0.00000 -0.22790 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.22790 0.00000
|
|
10 6PZ 0.00000 0.17816 0.00000 0.00000 -0.20160
|
|
11 7PX 0.25202 0.00000 -0.51137 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -0.51137 0.00000
|
|
13 7PZ 0.00000 0.11797 0.00000 0.00000 -0.84798
|
|
14 8D 0 0.00000 -0.00624 0.00000 0.00000 0.00089
|
|
15 8D+1 -0.01124 0.00000 -0.00761 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.00761 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.01415 0.00000 0.00000 0.11830
|
|
20 9D+1 -0.03086 0.00000 -0.00014 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00320 0.00000 0.00000 -0.01306
|
|
25 10F+1 0.00636 0.00000 0.00050 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00050 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.12302 0.00000 0.00000 -0.02939
|
|
32 2S 0.00000 0.36184 0.00000 0.00000 -0.12319
|
|
33 3S 0.00000 0.08681 0.00000 0.00000 0.00471
|
|
34 4S 0.00000 0.45918 0.00000 0.00000 -2.52035
|
|
35 5PX 0.15747 0.00000 0.22581 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.22581 0.00000
|
|
37 5PZ 0.00000 -0.25174 0.00000 0.00000 -0.00959
|
|
38 6PX 0.20158 0.00000 0.29891 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.29891 0.00000
|
|
40 6PZ 0.00000 -0.28705 0.00000 0.00000 -0.61210
|
|
41 7PX 0.08156 0.00000 0.81445 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.81445 0.00000
|
|
43 7PZ 0.00000 -0.10699 0.00000 0.00000 -1.90078
|
|
44 8D 0 0.00000 -0.02014 0.00000 0.00000 -0.00321
|
|
45 8D+1 0.02825 0.00000 -0.01543 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 -0.01543 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.01394 0.00000 0.00000 -0.36831
|
|
50 9D+1 0.04166 0.00000 0.00915 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00915 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00322 0.00000 0.00000 -0.04861
|
|
55 10F+1 0.01012 0.00000 -0.00131 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 -0.00131 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.43748 0.45259 0.45259 0.71966 0.81754
|
|
1 1 O 1S -0.00949 0.00000 0.00000 0.03751 0.00000
|
|
2 2S -0.05613 0.00000 0.00000 -0.08193 0.00000
|
|
3 3S 0.01779 0.00000 0.00000 -0.01323 0.00000
|
|
4 4S -1.49058 0.00000 0.00000 -0.81547 0.00000
|
|
5 5PX 0.00000 0.02140 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.02140 0.00000 -0.23250
|
|
7 5PZ -0.08377 0.00000 0.00000 -0.13695 0.00000
|
|
8 6PX 0.00000 0.01420 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.01420 0.00000 -0.65464
|
|
10 6PZ 0.16598 0.00000 0.00000 -0.48959 0.00000
|
|
11 7PX 0.00000 0.05488 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.05488 0.00000 1.86293
|
|
13 7PZ 0.92497 0.00000 0.00000 1.73409 0.00000
|
|
14 8D 0 0.01013 0.00000 0.00000 0.03502 0.00000
|
|
15 8D+1 0.00000 0.01107 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.01107 0.00000 0.02666
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.19806 0.00000 0.00000 -0.02422 0.00000
|
|
20 9D+1 0.00000 0.03385 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.03385 0.00000 -0.13163
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.02023 0.00000 0.00000 0.00437 0.00000
|
|
25 10F+1 0.00000 0.00067 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00067 0.00000 0.02290
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.09317 0.00000 0.00000 0.01714 0.00000
|
|
32 2S -0.41144 0.00000 0.00000 0.95054 0.00000
|
|
33 3S -0.07343 0.00000 0.00000 0.29126 0.00000
|
|
34 4S 2.10340 0.00000 0.00000 0.20850 0.00000
|
|
35 5PX 0.00000 -0.25720 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 -0.25720 0.00000 0.09287
|
|
37 5PZ 0.10018 0.00000 0.00000 0.03516 0.00000
|
|
38 6PX 0.00000 -0.91846 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 -0.91846 0.00000 -0.07822
|
|
40 6PZ 1.20017 0.00000 0.00000 0.22581 0.00000
|
|
41 7PX 0.00000 1.13105 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 1.13105 0.00000 -0.87971
|
|
43 7PZ -0.46419 0.00000 0.00000 0.09402 0.00000
|
|
44 8D 0 0.08800 0.00000 0.00000 0.00390 0.00000
|
|
45 8D+1 0.00000 -0.01961 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 -0.01961 0.00000 -0.01329
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.27518 0.00000 0.00000 0.16738 0.00000
|
|
50 9D+1 0.00000 0.01861 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.01861 0.00000 -0.52942
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.05834 0.00000 0.00000 -0.04612 0.00000
|
|
55 10F+1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00005 0.00000 -0.08636
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.81754 0.81779 0.81779 0.82864 1.06429
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.08014 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.12760 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.05096 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 1.94205 0.00000
|
|
5 5PX -0.23250 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.12287
|
|
7 5PZ 0.00000 0.00000 0.00000 0.20669 0.00000
|
|
8 6PX -0.65464 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.46486
|
|
10 6PZ 0.00000 0.00000 0.00000 -0.07125 0.00000
|
|
11 7PX 1.86293 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.58369
|
|
13 7PZ 0.00000 0.00000 0.00000 0.08416 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.02303 0.00000
|
|
15 8D+1 0.02666 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02793
|
|
17 8D+2 0.00000 0.00933 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00933 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.15108 0.00000
|
|
20 9D+1 -0.13163 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.07093
|
|
22 9D+2 0.00000 0.08202 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.08202 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.00172 0.00000
|
|
25 10F+1 0.02290 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.01802
|
|
27 10F+2 0.00000 0.00196 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00196 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 -0.07036 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.27196 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.13815 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -1.38905 0.00000
|
|
35 5PX 0.09287 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.02232
|
|
37 5PZ 0.00000 0.00000 0.00000 0.27547 0.00000
|
|
38 6PX -0.07822 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.14210
|
|
40 6PZ 0.00000 0.00000 0.00000 0.02299 0.00000
|
|
41 7PX -0.87971 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.41337
|
|
43 7PZ 0.00000 0.00000 0.00000 -1.18802 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.05213 0.00000
|
|
45 8D+1 -0.01329 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01808
|
|
47 8D+2 0.00000 -0.03008 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 -0.03008 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -1.12145 0.00000
|
|
50 9D+1 -0.52942 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 1.36583
|
|
52 9D+2 0.00000 0.98597 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.98597 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.11231 0.00000
|
|
55 10F+1 -0.08636 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.05958
|
|
57 10F+2 0.00000 0.01959 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.01959 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.06429 1.35197 1.58938 1.77391 1.77391
|
|
1 1 O 1S 0.00000 0.01608 -0.03193 0.00000 0.00000
|
|
2 2S 0.00000 -0.73372 1.23089 0.00000 0.00000
|
|
3 3S 0.00000 -0.18320 0.36237 0.00000 0.00000
|
|
4 4S 0.00000 5.43372 -1.20492 0.00000 0.00000
|
|
5 5PX -0.12287 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.15784 -0.21451 0.00000 0.00000
|
|
8 6PX -0.46486 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.92898 -0.35239 0.00000 0.00000
|
|
11 7PX -0.58369 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.94823 0.89373 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.00974 -0.00319 0.00000 0.00000
|
|
15 8D+1 -0.02793 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 -0.01088 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01088
|
|
19 9D 0 0.00000 -0.14398 -0.20985 0.00000 0.00000
|
|
20 9D+1 0.07093 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 1.00119 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.00119
|
|
24 10F 0 0.00000 -0.01141 0.05364 0.00000 0.00000
|
|
25 10F+1 -0.01802 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.00319 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00319
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.02207 0.09217 0.00000 0.00000
|
|
32 2S 0.00000 -0.91849 0.23092 0.00000 0.00000
|
|
33 3S 0.00000 -0.23504 0.11600 0.00000 0.00000
|
|
34 4S 0.00000 -2.81214 0.23813 0.00000 0.00000
|
|
35 5PX 0.02232 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.20331 -0.34032 0.00000 0.00000
|
|
38 6PX 0.14210 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 -1.39330 -0.01554 0.00000 0.00000
|
|
41 7PX 0.41337 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 -1.67057 -0.08256 0.00000 0.00000
|
|
44 8D 0 0.00000 -0.04249 0.22201 0.00000 0.00000
|
|
45 8D+1 -0.01808 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.02638 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.02638
|
|
49 9D 0 0.00000 -1.14316 -1.10583 0.00000 0.00000
|
|
50 9D+1 1.36583 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 -0.41063 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.41063
|
|
54 10F 0 0.00000 -0.15254 0.09533 0.00000 0.00000
|
|
55 10F+1 0.05958 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.11714 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.11714
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 2.19028 2.19028 2.21233 2.29947 2.29947
|
|
1 1 O 1S 0.00000 0.00000 0.01923 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.16561 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.02765 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 4.42668 0.00000 0.00000
|
|
5 5PX 0.00000 -0.00197 0.00000 0.00000 -0.03219
|
|
6 5PY -0.00197 0.00000 0.00000 -0.03219 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.13313 0.00000 0.00000
|
|
8 6PX 0.00000 -0.07578 0.00000 0.00000 -0.14452
|
|
9 6PY -0.07578 0.00000 0.00000 -0.14452 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.93962 0.00000 0.00000
|
|
11 7PX 0.00000 -0.98859 0.00000 0.00000 -0.51830
|
|
12 7PY -0.98859 0.00000 0.00000 -0.51830 0.00000
|
|
13 7PZ 0.00000 0.00000 -1.87454 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.00873 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.00289 0.00000 0.00000 -0.00124
|
|
16 8D-1 -0.00289 0.00000 0.00000 -0.00124 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 1.11989 0.00000 0.00000
|
|
20 9D+1 0.00000 1.26121 0.00000 0.00000 0.63007
|
|
21 9D-1 1.26121 0.00000 0.00000 0.63007 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.07492 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.00866 0.00000 0.00000 -0.06205
|
|
26 10F-1 -0.00866 0.00000 0.00000 -0.06205 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.05781 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -1.66993 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 -0.93965 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 -2.13991 0.00000 0.00000
|
|
35 5PX 0.00000 0.53692 0.00000 0.00000 -1.15323
|
|
36 5PY 0.53692 0.00000 0.00000 -1.15323 0.00000
|
|
37 5PZ 0.00000 0.00000 0.59059 0.00000 0.00000
|
|
38 6PX 0.00000 0.20907 0.00000 0.00000 1.74904
|
|
39 6PY 0.20907 0.00000 0.00000 1.74904 0.00000
|
|
40 6PZ 0.00000 0.00000 -3.24034 0.00000 0.00000
|
|
41 7PX 0.00000 0.54516 0.00000 0.00000 -0.37077
|
|
42 7PY 0.54516 0.00000 0.00000 -0.37077 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.36617 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.06005 0.00000 0.00000
|
|
45 8D+1 0.00000 -0.12615 0.00000 0.00000 -0.10057
|
|
46 8D-1 -0.12615 0.00000 0.00000 -0.10057 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.93821 0.00000 0.00000
|
|
50 9D+1 0.00000 0.99520 0.00000 0.00000 0.59030
|
|
51 9D-1 0.99520 0.00000 0.00000 0.59030 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.08422 0.00000 0.00000
|
|
55 10F+1 0.00000 0.07551 0.00000 0.00000 -0.01787
|
|
56 10F-1 0.07551 0.00000 0.00000 -0.01787 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 2.78506 2.91417 2.91417 3.12514 3.12514
|
|
1 1 O 1S 0.00842 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.27119 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.07698 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.61548 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.18333 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.12100 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.55816 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00112 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 0.01572 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01572
|
|
19 9D 0 -0.91301 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.44686 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.44686
|
|
24 10F 0 -0.07586 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.09114 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.09114
|
|
29 10F+3 0.00000 0.04499 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.04499 0.00000 0.00000
|
|
31 2 C 1S 0.08097 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.69446 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.25614 0.00000 0.00000 0.00000 0.00000
|
|
34 4S -0.13006 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.98637 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.64670 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.21090 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 -0.17778 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.53561 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.53561
|
|
49 9D 0 -0.10928 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 -0.15280 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.15280
|
|
54 10F 0 0.33269 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.90344 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.90344
|
|
59 10F+3 0.00000 0.99525 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.99525 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 3.25123 3.25123 3.30158 3.30158 3.44368
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.05627
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -1.11078
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.46292
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.28680
|
|
5 5PX 0.00000 0.00000 0.00000 -0.11446 0.00000
|
|
6 5PY 0.00000 0.00000 -0.11446 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.46759
|
|
8 6PX 0.00000 0.00000 0.00000 0.41496 0.00000
|
|
9 6PY 0.00000 0.00000 0.41496 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.29132
|
|
11 7PX 0.00000 0.00000 0.00000 0.37531 0.00000
|
|
12 7PY 0.00000 0.00000 0.37531 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.83829
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02803
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.02452 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.02452 0.00000 0.00000
|
|
17 8D+2 0.00574 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00574 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.36506
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.07318 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.07318 0.00000 0.00000
|
|
22 9D+2 0.25672 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.25672 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.02049
|
|
25 10F+1 0.00000 0.00000 0.00000 0.17408 0.00000
|
|
26 10F-1 0.00000 0.00000 0.17408 0.00000 0.00000
|
|
27 10F+2 -0.02719 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 -0.02719 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.27478
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.54769
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.33852
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.82462
|
|
35 5PX 0.00000 0.00000 0.00000 -0.00146 0.00000
|
|
36 5PY 0.00000 0.00000 -0.00146 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.36907
|
|
38 6PX 0.00000 0.00000 0.00000 -0.19414 0.00000
|
|
39 6PY 0.00000 0.00000 -0.19414 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 1.17670
|
|
41 7PX 0.00000 0.00000 0.00000 -0.21606 0.00000
|
|
42 7PY 0.00000 0.00000 -0.21606 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.33891
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 -0.33325
|
|
45 8D+1 0.00000 0.00000 0.00000 0.98027 0.00000
|
|
46 8D-1 0.00000 0.00000 0.98027 0.00000 0.00000
|
|
47 8D+2 1.04287 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 1.04287 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 1.24098
|
|
50 9D+1 0.00000 0.00000 0.00000 -0.90635 0.00000
|
|
51 9D-1 0.00000 0.00000 -0.90635 0.00000 0.00000
|
|
52 9D+2 -0.60884 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 -0.60884 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 1.03187
|
|
55 10F+1 0.00000 0.00000 0.00000 -0.63699 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.63699 0.00000 0.00000
|
|
57 10F+2 -0.51621 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 -0.51621 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 3.61936 3.61936 3.74532 4.50284 4.50284
|
|
1 1 O 1S 0.00000 0.00000 0.05845 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.52382 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.21065 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.48322 0.00000 0.00000
|
|
5 5PX 0.00000 -0.68507 0.00000 -1.01153 0.00000
|
|
6 5PY -0.68507 0.00000 0.00000 0.00000 -1.01153
|
|
7 5PZ 0.00000 0.00000 0.06817 0.00000 0.00000
|
|
8 6PX 0.00000 0.06530 0.00000 1.81657 0.00000
|
|
9 6PY 0.06530 0.00000 0.00000 0.00000 1.81657
|
|
10 6PZ 0.00000 0.00000 0.81152 0.00000 0.00000
|
|
11 7PX 0.00000 -0.86183 0.00000 -0.07692 0.00000
|
|
12 7PY -0.86183 0.00000 0.00000 0.00000 -0.07692
|
|
13 7PZ 0.00000 0.00000 -0.12987 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.13596 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.07056 0.00000 0.07004 0.00000
|
|
16 8D-1 -0.07056 0.00000 0.00000 0.00000 0.07004
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.62248 0.00000 0.00000
|
|
20 9D+1 0.00000 0.99803 0.00000 -0.86577 0.00000
|
|
21 9D-1 0.99803 0.00000 0.00000 0.00000 -0.86577
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.03070 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.06212 0.00000 -0.20503 0.00000
|
|
26 10F-1 -0.06212 0.00000 0.00000 0.00000 -0.20503
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 -0.41636 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -0.44386 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 1.14890 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 -0.09381 0.00000 0.00000
|
|
35 5PX 0.00000 -0.15673 0.00000 0.19255 0.00000
|
|
36 5PY -0.15673 0.00000 0.00000 0.00000 0.19255
|
|
37 5PZ 0.00000 0.00000 0.25627 0.00000 0.00000
|
|
38 6PX 0.00000 0.80213 0.00000 -0.86625 0.00000
|
|
39 6PY 0.80213 0.00000 0.00000 0.00000 -0.86625
|
|
40 6PZ 0.00000 0.00000 0.53259 0.00000 0.00000
|
|
41 7PX 0.00000 0.23785 0.00000 0.06283 0.00000
|
|
42 7PY 0.23785 0.00000 0.00000 0.00000 0.06283
|
|
43 7PZ 0.00000 0.00000 -0.43127 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 1.20705 0.00000 0.00000
|
|
45 8D+1 0.00000 0.44255 0.00000 -0.34411 0.00000
|
|
46 8D-1 0.44255 0.00000 0.00000 0.00000 -0.34411
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.45457 0.00000 0.00000
|
|
50 9D+1 0.00000 0.61692 0.00000 -0.67447 0.00000
|
|
51 9D-1 0.61692 0.00000 0.00000 0.00000 -0.67447
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.32410 0.00000 0.00000
|
|
55 10F+1 0.00000 1.08232 0.00000 -0.81408 0.00000
|
|
56 10F-1 1.08232 0.00000 0.00000 0.00000 -0.81408
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 4.89083 5.51847 5.51847 5.92538 5.92538
|
|
1 1 O 1S -0.04426 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.67751 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.26915 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.47956 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.98525 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.78450 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.08288 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.06012 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 -0.23383 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.23383
|
|
19 9D 0 0.21260 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.07419 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.07419
|
|
24 10F 0 0.41026 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 1.03615 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 1.03615
|
|
29 10F+3 0.00000 1.00247 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 1.00247 0.00000 0.00000
|
|
31 2 C 1S 0.26181 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.55127 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -0.70801 0.00000 0.00000 0.00000 0.00000
|
|
34 4S -0.17896 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.27533 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.32210 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.02657 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.11352 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.16586 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.16586
|
|
49 9D 0 0.33861 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.06917 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.06917
|
|
54 10F 0 0.72994 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.41588 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.41588
|
|
59 10F+3 0.00000 -0.12823 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 -0.12823 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 6.60862 6.71904 6.71904 6.74523 6.74523
|
|
1 1 O 1S -0.38380 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.69988 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.71036 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.08229 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 -0.27716 0.00000 0.00000
|
|
6 5PY 0.00000 -0.27716 0.00000 0.00000 0.00000
|
|
7 5PZ 0.49554 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.80684 0.00000 0.00000
|
|
9 6PY 0.00000 0.80684 0.00000 0.00000 0.00000
|
|
10 6PZ -1.64487 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00155 0.00000 0.00000
|
|
12 7PY 0.00000 0.00155 0.00000 0.00000 0.00000
|
|
13 7PZ -0.85881 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.51494 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.78838 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.78838 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 1.15280 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.15280
|
|
19 9D 0 0.69787 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.25016 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.25016 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.69515 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.69515
|
|
24 10F 0 -0.92675 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.85075 0.00000 0.00000
|
|
26 10F-1 0.00000 0.85075 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.25806 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.25806
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S -0.12488 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -1.59228 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -0.45471 0.00000 0.00000 0.00000 0.00000
|
|
34 4S -1.01725 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 -0.04176 0.00000 0.00000
|
|
36 5PY 0.00000 -0.04176 0.00000 0.00000 0.00000
|
|
37 5PZ -0.68077 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 -0.50050 0.00000 0.00000
|
|
39 6PY 0.00000 -0.50050 0.00000 0.00000 0.00000
|
|
40 6PZ -1.27321 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.08454 0.00000 0.00000
|
|
42 7PY 0.00000 0.08454 0.00000 0.00000 0.00000
|
|
43 7PZ -0.48930 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 -0.76374 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 -0.65759 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.65759 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.01440 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.01440
|
|
49 9D 0 -0.19039 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 -0.17463 0.00000 0.00000
|
|
51 9D-1 0.00000 -0.17463 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.15324 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.15324
|
|
54 10F 0 -0.19312 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 -0.64638 0.00000 0.00000
|
|
56 10F-1 0.00000 -0.64638 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.18012 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.18012
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 7.22701 7.22701 7.24939 7.51705 12.86572
|
|
1 1 O 1S 0.00000 0.00000 -0.42424 -0.24290 -1.43504
|
|
2 2S 0.00000 0.00000 -0.66284 -0.12000 -5.33272
|
|
3 3S 0.00000 0.00000 0.92411 0.81935 2.26244
|
|
4 4S 0.00000 0.00000 6.80174 0.68503 -3.29604
|
|
5 5PX 0.27829 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.27829 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.47530 -0.32867 -0.52468
|
|
8 6PX -0.84884 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -0.84884 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -2.29679 0.07289 3.77672
|
|
11 7PX -0.58361 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.58361 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -2.35837 0.18893 1.16784
|
|
14 8D 0 0.00000 0.00000 -0.55632 0.96942 -0.35534
|
|
15 8D+1 -0.93036 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.93036 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 1.38779 -1.03569 -1.12250
|
|
20 9D+1 1.49696 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 1.49696 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.02885 0.65988 0.35697
|
|
25 10F+1 -0.90741 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 -0.90741 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 -1.27789 -0.35502 0.99415
|
|
32 2S 0.00000 0.00000 -5.40798 -0.74913 5.35810
|
|
33 3S 0.00000 0.00000 1.59731 1.31789 -1.14814
|
|
34 4S 0.00000 0.00000 -2.07892 -0.41480 1.17692
|
|
35 5PX 0.04085 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.04085 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.08392 0.71977 0.14690
|
|
38 6PX 1.00157 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 1.00157 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -3.70484 -0.77906 4.94038
|
|
41 7PX 0.10650 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.10650 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -1.10201 -0.35406 0.37359
|
|
44 8D 0 0.00000 0.00000 -0.53212 -0.01453 1.33277
|
|
45 8D+1 0.62357 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.62357 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -1.18553 -0.62317 1.90371
|
|
50 9D+1 0.68721 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.68721 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.32628 -0.42551 1.04219
|
|
55 10F+1 0.58952 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.58952 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00153
|
|
2 2S -0.12382 0.28206
|
|
3 3S 0.01028 0.07840 0.02392
|
|
4 4S -0.06205 0.16424 0.04687 0.12432
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.09429
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01021 0.03067 0.00979 0.06761 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.12142
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01069 0.04083 0.01300 0.08247 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.07739
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01571 0.04282 0.01258 0.05102 0.00000
|
|
14 8D 0 -0.00059 0.00166 0.00041 -0.00143 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00345
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00147 0.00178 0.00036 -0.00341 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00948
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00058 -0.00105 -0.00026 0.00047 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00195
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00630 -0.01152 -0.00200 0.02155 0.00000
|
|
32 2S -0.00440 0.00233 -0.00159 -0.06075 0.00000
|
|
33 3S -0.00072 -0.00056 -0.00071 -0.01595 0.00000
|
|
34 4S 0.00539 -0.01681 -0.00568 -0.02291 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.04835
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.01895 0.04290 0.01167 0.00372 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06190
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.02020 0.04754 0.01306 0.00732 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.02505
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00726 0.01651 0.00478 0.01202 0.00000
|
|
44 8D 0 -0.00369 0.00884 0.00237 0.00069 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00867
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00434 0.01069 0.00292 0.00296 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.01279
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00144 0.00298 0.00078 0.00009 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00311
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.09429
|
|
7 5PZ 0.00000 0.11124
|
|
8 6PX 0.00000 0.00000 0.15634
|
|
9 6PY 0.12142 0.00000 0.00000 0.15634
|
|
10 6PZ 0.00000 0.13233 0.00000 0.00000 0.15750
|
|
11 7PX 0.00000 0.00000 0.09965 0.00000 0.00000
|
|
12 7PY 0.07739 0.00000 0.00000 0.09965 0.00000
|
|
13 7PZ 0.00000 0.06760 0.00000 0.00000 0.08095
|
|
14 8D 0 0.00000 -0.00484 0.00000 0.00000 -0.00570
|
|
15 8D+1 0.00000 0.00000 -0.00445 0.00000 0.00000
|
|
16 8D-1 -0.00345 0.00000 0.00000 -0.00445 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00951 0.00000 0.00000 -0.01125
|
|
20 9D+1 0.00000 0.00000 -0.01220 0.00000 0.00000
|
|
21 9D-1 -0.00948 0.00000 0.00000 -0.01220 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00219 0.00000 0.00000 0.00258
|
|
25 10F+1 0.00000 0.00000 0.00251 0.00000 0.00000
|
|
26 10F-1 0.00195 0.00000 0.00000 0.00251 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.02648 0.00000 0.00000 0.03106
|
|
32 2S 0.00000 -0.05364 0.00000 0.00000 -0.06160
|
|
33 3S 0.00000 -0.01437 0.00000 0.00000 -0.01655
|
|
34 4S 0.00000 0.04263 0.00000 0.00000 0.05200
|
|
35 5PX 0.00000 0.00000 0.06226 0.00000 0.00000
|
|
36 5PY 0.04835 0.00000 0.00000 0.06226 0.00000
|
|
37 5PZ 0.00000 -0.06820 0.00000 0.00000 -0.08077
|
|
38 6PX 0.00000 0.00000 0.07970 0.00000 0.00000
|
|
39 6PY 0.06190 0.00000 0.00000 0.07970 0.00000
|
|
40 6PZ 0.00000 -0.07123 0.00000 0.00000 -0.08442
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|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00153
|
|
2 2S -0.12382 0.28206
|
|
3 3S 0.01028 0.07840 0.02392
|
|
4 4S -0.06205 0.16424 0.04687 0.12432
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.09429
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01021 0.03067 0.00979 0.06761 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.12142
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01069 0.04083 0.01300 0.08247 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.07739
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01571 0.04282 0.01258 0.05102 0.00000
|
|
14 8D 0 -0.00059 0.00166 0.00041 -0.00143 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00345
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00147 0.00178 0.00036 -0.00341 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00948
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00058 -0.00105 -0.00026 0.00047 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00195
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00630 -0.01152 -0.00200 0.02155 0.00000
|
|
32 2S -0.00440 0.00233 -0.00159 -0.06075 0.00000
|
|
33 3S -0.00072 -0.00056 -0.00071 -0.01595 0.00000
|
|
34 4S 0.00539 -0.01681 -0.00568 -0.02291 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.04835
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.01895 0.04290 0.01167 0.00372 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06190
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.02020 0.04754 0.01306 0.00732 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.02505
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00726 0.01651 0.00478 0.01202 0.00000
|
|
44 8D 0 -0.00369 0.00884 0.00237 0.00069 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00867
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00434 0.01069 0.00292 0.00296 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.01279
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00144 0.00298 0.00078 0.00009 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00311
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.09429
|
|
7 5PZ 0.00000 0.11124
|
|
8 6PX 0.00000 0.00000 0.15634
|
|
9 6PY 0.12142 0.00000 0.00000 0.15634
|
|
10 6PZ 0.00000 0.13233 0.00000 0.00000 0.15750
|
|
11 7PX 0.00000 0.00000 0.09965 0.00000 0.00000
|
|
12 7PY 0.07739 0.00000 0.00000 0.09965 0.00000
|
|
13 7PZ 0.00000 0.06760 0.00000 0.00000 0.08095
|
|
14 8D 0 0.00000 -0.00484 0.00000 0.00000 -0.00570
|
|
15 8D+1 0.00000 0.00000 -0.00445 0.00000 0.00000
|
|
16 8D-1 -0.00345 0.00000 0.00000 -0.00445 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00951 0.00000 0.00000 -0.01125
|
|
20 9D+1 0.00000 0.00000 -0.01220 0.00000 0.00000
|
|
21 9D-1 -0.00948 0.00000 0.00000 -0.01220 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00219 0.00000 0.00000 0.00258
|
|
25 10F+1 0.00000 0.00000 0.00251 0.00000 0.00000
|
|
26 10F-1 0.00195 0.00000 0.00000 0.00251 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.02648 0.00000 0.00000 0.03106
|
|
32 2S 0.00000 -0.05364 0.00000 0.00000 -0.06160
|
|
33 3S 0.00000 -0.01437 0.00000 0.00000 -0.01655
|
|
34 4S 0.00000 0.04263 0.00000 0.00000 0.05200
|
|
35 5PX 0.00000 0.00000 0.06226 0.00000 0.00000
|
|
36 5PY 0.04835 0.00000 0.00000 0.06226 0.00000
|
|
37 5PZ 0.00000 -0.06820 0.00000 0.00000 -0.08077
|
|
38 6PX 0.00000 0.00000 0.07970 0.00000 0.00000
|
|
39 6PY 0.06190 0.00000 0.00000 0.07970 0.00000
|
|
40 6PZ 0.00000 -0.07123 0.00000 0.00000 -0.08442
|
|
41 7PX 0.00000 0.00000 0.03225 0.00000 0.00000
|
|
42 7PY 0.02505 0.00000 0.00000 0.03225 0.00000
|
|
43 7PZ 0.00000 -0.00948 0.00000 0.00000 -0.01136
|
|
44 8D 0 0.00000 -0.00954 0.00000 0.00000 -0.01118
|
|
45 8D+1 0.00000 0.00000 0.01117 0.00000 0.00000
|
|
46 8D-1 0.00867 0.00000 0.00000 0.01117 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00632 0.00000 0.00000 -0.00733
|
|
50 9D+1 0.00000 0.00000 0.01647 0.00000 0.00000
|
|
51 9D-1 0.01279 0.00000 0.00000 0.01647 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00294 0.00000 0.00000 -0.00343
|
|
55 10F+1 0.00000 0.00000 0.00400 0.00000 0.00000
|
|
56 10F-1 0.00311 0.00000 0.00000 0.00400 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.06351
|
|
12 7PY 0.00000 0.06351
|
|
13 7PZ 0.00000 0.00000 0.04474
|
|
14 8D 0 0.00000 0.00000 -0.00263 0.00024
|
|
15 8D+1 -0.00283 0.00000 0.00000 0.00000 0.00013
|
|
16 8D-1 0.00000 -0.00283 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00540 0.00046 0.00000
|
|
20 9D+1 -0.00778 0.00000 0.00000 0.00000 0.00035
|
|
21 9D-1 0.00000 -0.00778 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00118 -0.00011 0.00000
|
|
25 10F+1 0.00160 0.00000 0.00000 0.00000 -0.00007
|
|
26 10F-1 0.00000 0.00160 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00672 -0.00148 0.00000
|
|
32 2S 0.00000 0.00000 -0.01177 0.00308 0.00000
|
|
33 3S 0.00000 0.00000 -0.00374 0.00080 0.00000
|
|
34 4S 0.00000 0.00000 0.04080 -0.00167 0.00000
|
|
35 5PX 0.03968 0.00000 0.00000 0.00000 -0.00177
|
|
36 5PY 0.00000 0.03968 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.04237 0.00346 0.00000
|
|
38 6PX 0.05080 0.00000 0.00000 0.00000 -0.00227
|
|
39 6PY 0.00000 0.05080 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.04504 0.00361 0.00000
|
|
41 7PX 0.02056 0.00000 0.00000 0.00000 -0.00092
|
|
42 7PY 0.00000 0.02056 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.00801 0.00051 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00498 0.00054 0.00000
|
|
45 8D+1 0.00712 0.00000 0.00000 0.00000 -0.00032
|
|
46 8D-1 0.00000 0.00712 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00284 0.00041 0.00000
|
|
50 9D+1 0.01050 0.00000 0.00000 0.00000 -0.00047
|
|
51 9D-1 0.00000 0.01050 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00138 0.00017 0.00000
|
|
55 10F+1 0.00255 0.00000 0.00000 0.00000 -0.00011
|
|
56 10F-1 0.00000 0.00255 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00013
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00088
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00095
|
|
21 9D-1 0.00035 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
26 10F-1 -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 -0.00302 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00468 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00122 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00427 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00486
|
|
36 5PY -0.00177 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00688 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00622
|
|
39 6PY -0.00227 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00724 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00252
|
|
42 7PY -0.00092 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00116 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00100 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00087
|
|
46 8D-1 -0.00032 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00074 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00129
|
|
51 9D-1 -0.00047 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00031 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
56 10F-1 -0.00011 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00095
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00005
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
26 10F-1 -0.00020 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00073 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.00124 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.00032 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00094 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00100
|
|
36 5PY -0.00486 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.00169 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00128
|
|
39 6PY -0.00622 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00177 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00052
|
|
42 7PY -0.00252 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00028 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.00026 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
46 8D-1 -0.00087 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00020 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
51 9D-1 -0.00129 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
56 10F-1 -0.00031 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00004
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00100 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00128 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00052 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00018 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00026 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 C 1S 1.00098
|
|
32 2S -0.11407 0.27136
|
|
33 3S 0.01361 0.06641 0.01808
|
|
34 4S -0.06916 0.19810 0.04798 0.21823
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.02480
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.01217 -0.04403 -0.01003 -0.10543 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.03174
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.01333 -0.05884 -0.01379 -0.12219 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01284
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.01474 -0.04408 -0.01072 -0.05060 0.00000
|
|
44 8D 0 -0.00099 0.00285 0.00082 -0.00707 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00445
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00234 0.00259 0.00065 -0.00484 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00656
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00106 0.00260 0.00067 -0.00067 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00159
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.02480
|
|
37 5PZ 0.00000 0.08242
|
|
38 6PX 0.00000 0.00000 0.04063
|
|
39 6PY 0.03174 0.00000 0.00000 0.04063
|
|
40 6PZ 0.00000 0.09100 0.00000 0.00000 0.10093
|
|
41 7PX 0.00000 0.00000 0.01644 0.00000 0.00000
|
|
42 7PY 0.01284 0.00000 0.00000 0.01644 0.00000
|
|
43 7PZ 0.00000 0.02660 0.00000 0.00000 0.03063
|
|
44 8D 0 0.00000 0.00925 0.00000 0.00000 0.00990
|
|
45 8D+1 0.00000 0.00000 0.00569 0.00000 0.00000
|
|
46 8D-1 0.00445 0.00000 0.00000 0.00569 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00709 0.00000 0.00000 0.00760
|
|
50 9D+1 0.00000 0.00000 0.00840 0.00000 0.00000
|
|
51 9D-1 0.00656 0.00000 0.00000 0.00840 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00234 0.00000 0.00000 0.00243
|
|
55 10F+1 0.00000 0.00000 0.00204 0.00000 0.00000
|
|
56 10F-1 0.00159 0.00000 0.00000 0.00204 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.00665
|
|
42 7PY 0.00000 0.00665
|
|
43 7PZ 0.00000 0.00000 0.01231
|
|
44 8D 0 0.00000 0.00000 0.00212 0.00132
|
|
45 8D+1 0.00230 0.00000 0.00000 0.00000 0.00080
|
|
46 8D-1 0.00000 0.00230 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00166 0.00108 0.00000
|
|
50 9D+1 0.00340 0.00000 0.00000 0.00000 0.00118
|
|
51 9D-1 0.00000 0.00340 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00032 0.00040 0.00000
|
|
55 10F+1 0.00083 0.00000 0.00000 0.00000 0.00029
|
|
56 10F-1 0.00000 0.00083 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00080
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00093
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00174
|
|
51 9D-1 0.00118 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00042
|
|
56 10F-1 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00174
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00013
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
56 10F-1 0.00042 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00010
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.00306
|
|
2 2S -0.02541 0.56412
|
|
3 3S 0.01089 0.11830 0.04784
|
|
4 4S -0.01834 0.27244 0.04906 0.24864
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18859
|
|
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 0.14574
|
|
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 0.03160
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.00070 -0.00001 0.00346 0.00000
|
|
32 2S -0.00038 0.00156 -0.00056 -0.06209 0.00000
|
|
33 3S -0.00001 -0.00020 -0.00009 -0.00986 0.00000
|
|
34 4S 0.00057 -0.01309 -0.00236 -0.02916 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00163
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00044 0.01720 0.00204 0.00131 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00989
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00395 0.04989 0.00908 0.00729 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00324
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00112 0.01604 0.00273 0.01509 0.00000
|
|
44 8D 0 -0.00032 0.00429 0.00092 0.00014 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00129
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00121 0.01099 0.00251 0.00193 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00459
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00040 0.00149 0.00055 0.00001 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00140
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.18859
|
|
7 5PZ 0.00000 0.22249
|
|
8 6PX 0.00000 0.00000 0.31268
|
|
9 6PY 0.14574 0.00000 0.00000 0.31268
|
|
10 6PZ 0.00000 0.15884 0.00000 0.00000 0.31499
|
|
11 7PX 0.00000 0.00000 0.12962 0.00000 0.00000
|
|
12 7PY 0.03160 0.00000 0.00000 0.12962 0.00000
|
|
13 7PZ 0.00000 0.02760 0.00000 0.00000 0.10530
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.00014 0.00000 0.00000 -0.00511
|
|
32 2S 0.00000 0.01196 0.00000 0.00000 0.04585
|
|
33 3S 0.00000 0.00199 0.00000 0.00000 0.01066
|
|
34 4S 0.00000 -0.00439 0.00000 0.00000 -0.02120
|
|
35 5PX 0.00000 0.00000 0.01288 0.00000 0.00000
|
|
36 5PY 0.00163 0.00000 0.00000 0.01288 0.00000
|
|
37 5PZ 0.00000 0.01460 0.00000 0.00000 0.05329
|
|
38 6PX 0.00000 0.00000 0.04525 0.00000 0.00000
|
|
39 6PY 0.00989 0.00000 0.00000 0.04525 0.00000
|
|
40 6PZ 0.00000 0.02297 0.00000 0.00000 0.06124
|
|
41 7PX 0.00000 0.00000 0.01668 0.00000 0.00000
|
|
42 7PY 0.00324 0.00000 0.00000 0.01668 0.00000
|
|
43 7PZ 0.00000 0.00006 0.00000 0.00000 -0.00032
|
|
44 8D 0 0.00000 0.00401 0.00000 0.00000 0.00583
|
|
45 8D+1 0.00000 0.00000 0.00516 0.00000 0.00000
|
|
46 8D-1 0.00129 0.00000 0.00000 0.00516 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00075 0.00000 0.00000 0.00005
|
|
50 9D+1 0.00000 0.00000 0.01646 0.00000 0.00000
|
|
51 9D-1 0.00459 0.00000 0.00000 0.01646 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00125 0.00000 0.00000 0.00040
|
|
55 10F+1 0.00000 0.00000 0.00306 0.00000 0.00000
|
|
56 10F-1 0.00140 0.00000 0.00000 0.00306 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.12702
|
|
12 7PY 0.00000 0.12702
|
|
13 7PZ 0.00000 0.00000 0.08948
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00049
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00047 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00036
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 -0.00210 -0.00002 0.00000
|
|
32 2S 0.00000 0.00000 0.01494 0.00038 0.00000
|
|
33 3S 0.00000 0.00000 0.00379 0.00014 0.00000
|
|
34 4S 0.00000 0.00000 -0.03997 -0.00004 0.00000
|
|
35 5PX 0.01325 0.00000 0.00000 0.00000 0.00016
|
|
36 5PY 0.00000 0.01325 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00953 0.00094 0.00000
|
|
38 6PX 0.04891 0.00000 0.00000 0.00000 0.00038
|
|
39 6PY 0.00000 0.04891 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.01100 0.00035 0.00000
|
|
41 7PX 0.02612 0.00000 0.00000 0.00000 0.00004
|
|
42 7PY 0.00000 0.02612 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.00299 -0.00001 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00032 0.00021 0.00000
|
|
45 8D+1 0.00216 0.00000 0.00000 0.00000 0.00010
|
|
46 8D-1 0.00000 0.00216 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00140 -0.00001 0.00000
|
|
50 9D+1 0.01081 0.00000 0.00000 0.00000 0.00009
|
|
51 9D-1 0.00000 0.01081 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00020 0.00003 0.00000
|
|
55 10F+1 0.00063 0.00000 0.00000 0.00000 0.00006
|
|
56 10F-1 0.00000 0.00063 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00025
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00177
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00190
|
|
21 9D-1 0.00036 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 -0.00101 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00239 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00099 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00063 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00253
|
|
36 5PY 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00402 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00488
|
|
39 6PY 0.00038 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00064 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00078
|
|
42 7PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00022 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00065
|
|
46 8D-1 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00074
|
|
51 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
56 10F-1 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00190
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00011
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
36 5PY 0.00253 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00069 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
39 6PY 0.00488 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
42 7PY 0.00078 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
46 8D-1 0.00065 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
51 9D-1 0.00074 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
56 10F-1 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00008
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00031 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 C 1S 2.00196
|
|
32 2S -0.02357 0.54271
|
|
33 3S 0.01408 0.10161 0.03616
|
|
34 4S -0.02040 0.33077 0.05141 0.43645
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.04959
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.03883
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00570
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.04959
|
|
37 5PZ 0.00000 0.16484
|
|
38 6PX 0.00000 0.00000 0.08127
|
|
39 6PY 0.03883 0.00000 0.00000 0.08127
|
|
40 6PZ 0.00000 0.11131 0.00000 0.00000 0.20186
|
|
41 7PX 0.00000 0.00000 0.02218 0.00000 0.00000
|
|
42 7PY 0.00570 0.00000 0.00000 0.02218 0.00000
|
|
43 7PZ 0.00000 0.01180 0.00000 0.00000 0.04132
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.01330
|
|
42 7PY 0.00000 0.01330
|
|
43 7PZ 0.00000 0.00000 0.02463
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00265
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00160
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00114 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00125
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00160
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00186
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00347
|
|
51 9D-1 0.00125 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00347
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00027
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00020
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96295 0.98148 0.98148 0.00000
|
|
2 2S 1.01694 0.50847 0.50847 0.00000
|
|
3 3S 0.24091 0.12045 0.12045 0.00000
|
|
4 4S 0.47993 0.23997 0.23997 0.00000
|
|
5 5PX 0.38797 0.19398 0.19398 0.00000
|
|
6 5PY 0.38797 0.19398 0.19398 0.00000
|
|
7 5PZ 0.46199 0.23100 0.23100 0.00000
|
|
8 6PX 0.68754 0.34377 0.34377 0.00000
|
|
9 6PY 0.68754 0.34377 0.34377 0.00000
|
|
10 6PZ 0.72981 0.36490 0.36490 0.00000
|
|
11 7PX 0.39013 0.19507 0.19507 0.00000
|
|
12 7PY 0.39013 0.19507 0.19507 0.00000
|
|
13 7PZ 0.21464 0.10732 0.10732 0.00000
|
|
14 8D 0 0.00293 0.00146 0.00146 0.00000
|
|
15 8D+1 0.00143 0.00072 0.00072 0.00000
|
|
16 8D-1 0.00143 0.00072 0.00072 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00845 0.00422 0.00422 0.00000
|
|
20 9D+1 0.01201 0.00600 0.00600 0.00000
|
|
21 9D-1 0.01201 0.00600 0.00600 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00093 0.00047 0.00047 0.00000
|
|
25 10F+1 0.00083 0.00042 0.00042 0.00000
|
|
26 10F-1 0.00083 0.00042 0.00042 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 1.96635 0.98318 0.98318 0.00000
|
|
32 2S 0.96566 0.48283 0.48283 0.00000
|
|
33 3S 0.21075 0.10538 0.10538 0.00000
|
|
34 4S 0.68797 0.34398 0.34398 0.00000
|
|
35 5PX 0.12487 0.06244 0.06244 0.00000
|
|
36 5PY 0.12487 0.06244 0.06244 0.00000
|
|
37 5PZ 0.39114 0.19557 0.19557 0.00000
|
|
38 6PX 0.25187 0.12594 0.12594 0.00000
|
|
39 6PY 0.25187 0.12594 0.12594 0.00000
|
|
40 6PZ 0.51297 0.25648 0.25648 0.00000
|
|
41 7PX 0.08806 0.04403 0.04403 0.00000
|
|
42 7PY 0.08806 0.04403 0.04403 0.00000
|
|
43 7PZ 0.10700 0.05350 0.05350 0.00000
|
|
44 8D 0 0.01880 0.00940 0.00940 0.00000
|
|
45 8D+1 0.01231 0.00616 0.00616 0.00000
|
|
46 8D-1 0.01231 0.00616 0.00616 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.01646 0.00823 0.00823 0.00000
|
|
50 9D+1 0.03744 0.01872 0.01872 0.00000
|
|
51 9D-1 0.03744 0.01872 0.01872 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00342 0.00171 0.00171 0.00000
|
|
55 10F+1 0.00553 0.00277 0.00277 0.00000
|
|
56 10F-1 0.00553 0.00277 0.00277 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 O 7.381639 0.697668
|
|
2 C 0.697668 5.223025
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 O 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.079307 0.000000
|
|
2 C 0.079307 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O -0.079307 0.000000
|
|
2 C 0.079307 0.000000
|
|
Electronic spatial extent (au): <R**2>= 39.8551
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.2587 Tot= 0.2587
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -10.1651 YY= -10.1651 ZZ= -12.2142
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.6830 YY= 0.6830 ZZ= -1.3661
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2196 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 1.0487 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 1.0487 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -8.8227 YYYY= -8.8227 ZZZZ= -36.5853 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.9409 XXZZ= -6.9021 YYZZ= -6.9021
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.246020865323D+01 E-N=-3.107204036340D+02 KE= 1.125983088480D+02
|
|
Symmetry A1 KE= 1.046617731329D+02
|
|
Symmetry A2 KE=-4.420289171323D-51
|
|
Symmetry B1 KE= 3.968267857522D+00
|
|
Symmetry B2 KE= 3.968267857522D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.665977 29.193804
|
|
2 O -11.360824 16.032755
|
|
3 O -1.519434 2.885159
|
|
4 O -0.803363 2.647461
|
|
5 O -0.637836 1.984134
|
|
6 O -0.637836 1.984134
|
|
7 O -0.553906 1.571707
|
|
8 V 0.137609 1.301176
|
|
9 V 0.137609 1.301176
|
|
10 V 0.276686 0.639214
|
|
11 V 0.437480 1.081566
|
|
12 V 0.452589 1.216602
|
|
13 V 0.452589 1.216602
|
|
14 V 0.719664 1.399867
|
|
15 V 0.817539 1.788853
|
|
16 V 0.817539 1.788853
|
|
17 V 0.817793 1.106215
|
|
18 V 0.817793 1.106215
|
|
19 V 0.828642 2.420061
|
|
20 V 1.064289 1.596311
|
|
21 V 1.064289 1.596311
|
|
22 V 1.351972 2.876722
|
|
23 V 1.589378 3.793052
|
|
24 V 1.773908 2.345309
|
|
25 V 1.773908 2.345309
|
|
26 V 2.190277 3.369150
|
|
27 V 2.190277 3.369150
|
|
28 V 2.212331 3.999617
|
|
29 V 2.299470 4.617190
|
|
30 V 2.299470 4.617190
|
|
31 V 2.785059 4.697162
|
|
32 V 2.914171 3.421577
|
|
33 V 2.914171 3.421577
|
|
34 V 3.125140 3.843654
|
|
35 V 3.125140 3.843654
|
|
36 V 3.251231 4.284406
|
|
37 V 3.251231 4.284406
|
|
38 V 3.301581 4.332780
|
|
39 V 3.301581 4.332780
|
|
40 V 3.443679 5.625529
|
|
41 V 3.619355 6.139858
|
|
42 V 3.619355 6.139858
|
|
43 V 3.745318 6.922968
|
|
44 V 4.502842 8.005104
|
|
45 V 4.502842 8.005104
|
|
46 V 4.890828 8.925779
|
|
47 V 5.518469 6.466674
|
|
48 V 5.518469 6.466674
|
|
49 V 5.925381 7.033130
|
|
50 V 5.925381 7.033130
|
|
51 V 6.608617 10.994454
|
|
52 V 6.719038 8.876508
|
|
53 V 6.719038 8.876508
|
|
54 V 6.745231 9.305112
|
|
55 V 6.745231 9.305112
|
|
56 V 7.227007 9.252543
|
|
57 V 7.227007 9.252543
|
|
58 V 7.249392 17.554576
|
|
59 V 7.517052 11.718591
|
|
60 V 12.865725 32.525335
|
|
Total kinetic energy from orbitals= 1.125983088480D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 O(17) 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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 C(13) 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 Tue Mar 26 19:24:51 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1O1\LOOS\26-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114\\Versio
|
|
n=ES64L-G09RevD.01\State=1-SG\HF=-112.7800149\MP2=-113.1355299\MP3=-11
|
|
3.1316607\PUHF=-112.7800149\PMP2-0=-113.1355299\MP4SDQ=-113.1411766\CC
|
|
SD=-113.1385379\CCSD(T)=-113.1555286\RMSD=2.529e-09\PG=C*V [C*(C1O1)]\
|
|
\@
|
|
|
|
|
|
MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK.
|
|
THE LARGE CHUNKS RISE TO THE TOP.
|
|
Job cpu time: 0 days 0 hours 1 minutes 16.5 seconds.
|
|
File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Mar 26 19:24:52 2019.
|