5507 lines
362 KiB
Plaintext
5507 lines
362 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/42959/Gau-121035.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 121036.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-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=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=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 Fri Apr 5 00:02:41 2019, MaxMem= 13421772800 cpu: 2.2
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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 Fri Apr 5 00:02:42 2019, MaxMem= 13421772800 cpu: 1.1
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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 Fri Apr 5 00:02:42 2019, MaxMem= 13421772800 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-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 60 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.915905497096
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0.7376000000D-01 0.1000000000D+01
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Atom O1 Shell 6 P 3 bf 6 - 8 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 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.915905497096
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0.7156000000D+00 0.1000000000D+01
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Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.915905497096
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.915905497096
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0.5974000000D-01 0.1000000000D+01
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Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.915905497096
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0.2314000000D+01 0.1000000000D+01
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Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.915905497096
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0.6450000000D+00 0.1000000000D+01
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Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.915905497096
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.915905497096
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0.1428000000D+01 0.1000000000D+01
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Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.915905497096
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0.5000000000D+00 0.1000000000D+01
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Atom C2 Shell 15 S 7 bf 47 - 47 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 16 S 6 bf 48 - 48 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 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.221207329462
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0.9059000000D+00 0.1000000000D+01
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Atom C2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.221207329462
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0.1285000000D+00 0.1000000000D+01
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Atom C2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.221207329462
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0.4402000000D-01 0.1000000000D+01
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Atom C2 Shell 20 P 3 bf 52 - 54 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 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.221207329462
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0.3827000000D+00 0.1000000000D+01
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Atom C2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.221207329462
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0.1209000000D+00 0.1000000000D+01
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Atom C2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.221207329462
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0.3569000000D-01 0.1000000000D+01
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Atom C2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.221207329462
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0.1097000000D+01 0.1000000000D+01
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Atom C2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.221207329462
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0.3180000000D+00 0.1000000000D+01
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Atom C2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.221207329462
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0.1000000000D+00 0.1000000000D+01
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Atom C2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.221207329462
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0.7610000000D+00 0.1000000000D+01
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Atom C2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.221207329462
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0.2680000000D+00 0.1000000000D+01
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There are 48 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 10 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 26 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 26 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 38 symmetry adapted basis functions of A1 symmetry.
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There are 10 symmetry adapted basis functions of A2 symmetry.
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There are 22 symmetry adapted basis functions of B1 symmetry.
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There are 22 symmetry adapted basis functions of B2 symmetry.
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92 basis functions, 144 primitive gaussians, 110 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 Fri Apr 5 00:02:42 2019, MaxMem= 13421772800 cpu: 1.3
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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= 92 RedAO= T EigKep= 9.58D-04 NBF= 38 10 22 22
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NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 22 22
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Leave Link 302 at Fri Apr 5 00:02:42 2019, MaxMem= 13421772800 cpu: 4.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 00:02:42 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.57D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -112.756013242678
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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) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
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(DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG)
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(SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
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(PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA)
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(SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI)
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(PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG)
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(PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI) (PI)
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(PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI)
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(SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI)
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(PI) (SG) (PI) (PI) (SG) (SG) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Fri Apr 5 00:02:42 2019, MaxMem= 13421772800 cpu: 5.1
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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=11561144.
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IVT= 58370 IEndB= 58370 NGot= 13421772800 MDV= 13417026405
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LenX= 13417026405 LenY= 13417013864
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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= 4278 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= -112.740445541885
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DIIS: error= 3.75D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -112.740445541885 IErMin= 1 ErrMin= 3.75D-02
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ErrMax= 3.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-01 BMatP= 1.60D-01
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IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-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= 0.625 Goal= None Shift= 0.000
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GapD= 0.625 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=1.66D-03 MaxDP=3.36D-02 OVMax= 5.81D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -112.774030237275 Delta-E= -0.033584695391 Rises=F Damp=F
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DIIS: error= 1.31D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -112.774030237275 IErMin= 2 ErrMin= 1.31D-02
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ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.60D-01
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IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
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Coeff-Com: 0.919D-01 0.908D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.799D-01 0.920D+00
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Gap= 0.620 Goal= None Shift= 0.000
|
|
RMSDP=6.79D-04 MaxDP=1.77D-02 DE=-3.36D-02 OVMax= 4.19D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -112.777750439718 Delta-E= -0.003720202442 Rises=F Damp=F
|
|
DIIS: error= 1.03D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -112.777750439718 IErMin= 3 ErrMin= 1.03D-02
|
|
ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-03 BMatP= 1.14D-02
|
|
IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01
|
|
Coeff-Com: -0.302D-01 0.398D+00 0.632D+00
|
|
Coeff-En: 0.000D+00 0.282D+00 0.718D+00
|
|
Coeff: -0.271D-01 0.386D+00 0.641D+00
|
|
Gap= 0.629 Goal= None Shift= 0.000
|
|
RMSDP=3.08D-04 MaxDP=7.39D-03 DE=-3.72D-03 OVMax= 1.74D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -112.781065297641 Delta-E= -0.003314857924 Rises=F Damp=F
|
|
DIIS: error= 9.63D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -112.781065297641 IErMin= 4 ErrMin= 9.63D-04
|
|
ErrMax= 9.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 5.34D-03
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.63D-03
|
|
Coeff-Com: -0.334D-02 0.120D-01 0.673D-01 0.924D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.331D-02 0.119D-01 0.667D-01 0.925D+00
|
|
Gap= 0.624 Goal= None Shift= 0.000
|
|
RMSDP=3.57D-05 MaxDP=5.31D-04 DE=-3.31D-03 OVMax= 2.30D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -112.781099566318 Delta-E= -0.000034268677 Rises=F Damp=F
|
|
DIIS: error= 3.22D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -112.781099566318 IErMin= 5 ErrMin= 3.22D-04
|
|
ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 2.69D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03
|
|
Coeff-Com: 0.259D-02-0.305D-01-0.680D-01-0.110D+00 0.121D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.258D-02-0.304D-01-0.677D-01-0.109D+00 0.120D+01
|
|
Gap= 0.624 Goal= None Shift= 0.000
|
|
RMSDP=1.70D-05 MaxDP=4.45D-04 DE=-3.43D-05 OVMax= 1.15D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -112.781103533189 Delta-E= -0.000003966871 Rises=F Damp=F
|
|
DIIS: error= 6.05D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -112.781103533189 IErMin= 6 ErrMin= 6.05D-05
|
|
ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-08 BMatP= 2.69D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.293D-03 0.441D-02 0.803D-02 0.129D-01-0.248D+00 0.122D+01
|
|
Coeff: -0.293D-03 0.441D-02 0.803D-02 0.129D-01-0.248D+00 0.122D+01
|
|
Gap= 0.625 Goal= None Shift= 0.000
|
|
RMSDP=2.72D-06 MaxDP=4.87D-05 DE=-3.97D-06 OVMax= 1.61D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -112.781103648816 Delta-E= -0.000000115627 Rises=F Damp=F
|
|
DIIS: error= 1.56D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -112.781103648816 IErMin= 7 ErrMin= 1.56D-05
|
|
ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-09 BMatP= 6.86D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.247D-04-0.363D-03-0.937D-03 0.632D-03 0.365D-01-0.427D+00
|
|
Coeff-Com: 0.139D+01
|
|
Coeff: 0.247D-04-0.363D-03-0.937D-03 0.632D-03 0.365D-01-0.427D+00
|
|
Coeff: 0.139D+01
|
|
Gap= 0.625 Goal= None Shift= 0.000
|
|
RMSDP=7.78D-07 MaxDP=1.65D-05 DE=-1.16D-07 OVMax= 3.39D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -112.781103655894 Delta-E= -0.000000007078 Rises=F Damp=F
|
|
DIIS: error= 1.56D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -112.781103655894 IErMin= 8 ErrMin= 1.56D-06
|
|
ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-11 BMatP= 4.75D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.889D-05-0.139D-03-0.273D-03-0.448D-03 0.391D-02 0.455D-01
|
|
Coeff-Com: -0.300D+00 0.125D+01
|
|
Coeff: 0.889D-05-0.139D-03-0.273D-03-0.448D-03 0.391D-02 0.455D-01
|
|
Coeff: -0.300D+00 0.125D+01
|
|
Gap= 0.625 Goal= None Shift= 0.000
|
|
RMSDP=1.12D-07 MaxDP=2.62D-06 DE=-7.08D-09 OVMax= 4.97D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -112.781103656016 Delta-E= -0.000000000122 Rises=F Damp=F
|
|
DIIS: error= 1.40D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -112.781103656016 IErMin= 9 ErrMin= 1.40D-07
|
|
ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-13 BMatP= 7.84D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.147D-05 0.246D-04 0.571D-04 0.610D-04-0.135D-02 0.166D-02
|
|
Coeff-Com: 0.176D-01-0.187D+00 0.117D+01
|
|
Coeff: -0.147D-05 0.246D-04 0.571D-04 0.610D-04-0.135D-02 0.166D-02
|
|
Coeff: 0.176D-01-0.187D+00 0.117D+01
|
|
Gap= 0.625 Goal= None Shift= 0.000
|
|
RMSDP=1.05D-08 MaxDP=1.60D-07 DE=-1.22D-10 OVMax= 5.72D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -112.781103656017 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.31D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -112.781103656017 IErMin=10 ErrMin= 1.31D-08
|
|
ErrMax= 1.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-15 BMatP= 5.88D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.202D-06-0.329D-05-0.851D-05-0.321D-05 0.211D-03-0.668D-03
|
|
Coeff-Com: -0.611D-03 0.206D-01-0.203D+00 0.118D+01
|
|
Coeff: 0.202D-06-0.329D-05-0.851D-05-0.321D-05 0.211D-03-0.668D-03
|
|
Coeff: -0.611D-03 0.206D-01-0.203D+00 0.118D+01
|
|
Gap= 0.625 Goal= None Shift= 0.000
|
|
RMSDP=1.32D-09 MaxDP=2.27D-08 DE=-7.96D-13 OVMax= 7.10D-08
|
|
|
|
SCF Done: E(ROHF) = -112.781103656 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.13D-08 -V/T= 2.0018
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.125749151629D+02 PE=-3.106748074034D+02 EE= 6.285857993130D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 00:02:43 2019, MaxMem= 13421772800 cpu: 20.5
|
|
(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= 3.57D-02 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 2.23D-04
|
|
Largest core mixing into a valence orbital is 4.08D-05
|
|
Largest valence mixing into a core orbital is 2.23D-04
|
|
Largest core mixing into a valence orbital is 4.08D-05
|
|
Range of M.O.s used for correlation: 3 92
|
|
NBasis= 92 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 90 NOA= 5 NOB= 5 NVA= 85 NVB= 85
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.13437345D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.13437345D+02
|
|
|
|
Singles contribution to E2= -0.3086023175D-15
|
|
Leave Link 801 at Fri Apr 5 00:02:44 2019, MaxMem= 13421772800 cpu: 10.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 13421362202
|
|
LASXX= 444816 LTotXX= 444816 LenRXX= 444816
|
|
LTotAB= 465051 MaxLAS= 2747250 LenRXY= 2747250
|
|
NonZer= 2879550 LenScr= 4718592 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 7910658
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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= 13421362202
|
|
LASXX= 444816 LTotXX= 444816 LenRXX= 2747250
|
|
LTotAB= 413759 MaxLAS= 2747250 LenRXY= 413759
|
|
NonZer= 2879550 LenScr= 4718592 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 7879601
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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 = 0.1347012027D-01 E2= -0.4561078319D-01
|
|
alpha-beta T2 = 0.7768093881D-01 E2= -0.2699497220D+00
|
|
beta-beta T2 = 0.1347012027D-01 E2= -0.4561078319D-01
|
|
ANorm= 0.1051009600D+01
|
|
E2 = -0.3611712884D+00 EUMP2 = -0.11314227494444D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.11278110366D+03 E(PMP2)= -0.11314227494D+03
|
|
Leave Link 804 at Fri Apr 5 00:02:47 2019, MaxMem= 13421772800 cpu: 65.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
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=11504248.
|
|
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= 4278 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)= 0.37487073D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.0054136D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3533599622
|
|
E3= 0.42352950D-02 EROMP3= -0.11313803965D+03
|
|
E4(SDQ)= -0.90930277D-02 ROMP4(SDQ)= -0.11314713268D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.35318729 E(Corr)= -113.13429094
|
|
NORM(A)= 0.10481330D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.5637846D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3523943810
|
|
DE(Corr)= -0.34854217 E(CORR)= -113.12964583 Delta= 4.65D-03
|
|
NORM(A)= 0.10478554D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.7792079D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3573865569
|
|
DE(Corr)= -0.35157750 E(CORR)= -113.13268115 Delta=-3.04D-03
|
|
NORM(A)= 0.10505854D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.9622396D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3652160376
|
|
DE(Corr)= -0.35494023 E(CORR)= -113.13604388 Delta=-3.36D-03
|
|
NORM(A)= 0.10614840D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 8.3468032D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3632674727
|
|
DE(Corr)= -0.36671691 E(CORR)= -113.14782057 Delta=-1.18D-02
|
|
NORM(A)= 0.10579237D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 8.1455656D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3634117135
|
|
DE(Corr)= -0.36306243 E(CORR)= -113.14416608 Delta= 3.65D-03
|
|
NORM(A)= 0.10583207D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 9.3766901D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3634048003
|
|
DE(Corr)= -0.36340707 E(CORR)= -113.14451073 Delta=-3.45D-04
|
|
NORM(A)= 0.10583324D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.0107330D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3634074581
|
|
DE(Corr)= -0.36340938 E(CORR)= -113.14451304 Delta=-2.31D-06
|
|
NORM(A)= 0.10583310D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 8.4809372D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3634061593
|
|
DE(Corr)= -0.36340503 E(CORR)= -113.14450868 Delta= 4.36D-06
|
|
NORM(A)= 0.10583317D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.5918182D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3634060129
|
|
DE(Corr)= -0.36340610 E(CORR)= -113.14450976 Delta=-1.07D-06
|
|
NORM(A)= 0.10583317D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 8.1984663D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3634060311
|
|
DE(Corr)= -0.36340594 E(CORR)= -113.14450959 Delta= 1.63D-07
|
|
NORM(A)= 0.10583319D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.6200096D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3634060473
|
|
DE(Corr)= -0.36340604 E(CORR)= -113.14450970 Delta=-1.06D-07
|
|
NORM(A)= 0.10583320D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 9.9154356D-07 conv= 1.00D-05.
|
|
RLE energy= -0.3634060543
|
|
DE(Corr)= -0.36340605 E(CORR)= -113.14450970 Delta=-2.87D-09
|
|
NORM(A)= 0.10583320D+01
|
|
CI/CC converged in 13 iterations to DelEn=-2.87D-09 Conv= 1.00D-07 ErrA1= 9.92D-07 Conv= 1.00D-05
|
|
Largest amplitude= 4.52D-02
|
|
Time for triples= 8846.02 seconds.
|
|
T4(CCSD)= -0.19093118D-01
|
|
T5(CCSD)= 0.14641719D-02
|
|
CCSD(T)= -0.11316213865D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 00:09:34 2019, MaxMem= 13421772800 cpu: 9389.2
|
|
(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 (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
|
|
(PHI) (PHI) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA)
|
|
(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG)
|
|
(PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI)
|
|
(PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
(SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI)
|
|
(PI) (SG) (PI) (PI) (SG) (SG) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -20.66832 -11.36313 -1.52123 -0.80469 -0.63937
|
|
Alpha occ. eigenvalues -- -0.63937 -0.55524
|
|
Alpha virt. eigenvalues -- 0.06930 0.07015 0.07015 0.08782 0.15318
|
|
Alpha virt. eigenvalues -- 0.15318 0.18529 0.19817 0.19817 0.26886
|
|
Alpha virt. eigenvalues -- 0.29614 0.29614 0.39256 0.41412 0.41412
|
|
Alpha virt. eigenvalues -- 0.50034 0.50790 0.50790 0.67024 0.72480
|
|
Alpha virt. eigenvalues -- 0.72480 0.78905 0.84181 0.84181 1.00681
|
|
Alpha virt. eigenvalues -- 1.04768 1.04768 1.07234 1.07234 1.08793
|
|
Alpha virt. eigenvalues -- 1.08793 1.21986 1.21986 1.25274 1.27591
|
|
Alpha virt. eigenvalues -- 1.27591 1.38142 1.48927 1.48927 1.53509
|
|
Alpha virt. eigenvalues -- 2.14289 2.14289 2.17858 2.17858 2.32263
|
|
Alpha virt. eigenvalues -- 2.32263 2.35983 2.43645 2.57198 2.57198
|
|
Alpha virt. eigenvalues -- 2.58164 2.58164 2.67352 2.96638 2.96638
|
|
Alpha virt. eigenvalues -- 3.39484 3.39484 3.41976 3.41976 3.48260
|
|
Alpha virt. eigenvalues -- 3.62310 3.62310 3.74258 3.74258 3.98551
|
|
Alpha virt. eigenvalues -- 3.98551 4.02314 4.37759 5.22557 5.22557
|
|
Alpha virt. eigenvalues -- 5.33543 6.46662 6.46662 6.74740 6.74740
|
|
Alpha virt. eigenvalues -- 7.02659 7.02659 7.10165 7.10165 7.20739
|
|
Alpha virt. eigenvalues -- 7.42813 7.42813 7.60678 12.52127 15.23053
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.66832 -11.36313 -1.52123 -0.80469 -0.63937
|
|
1 1 O 1S 0.97664 -0.00055 -0.19167 -0.10078 0.00000
|
|
2 2S -0.00955 0.00115 0.46106 0.26959 0.00000
|
|
3 3S 0.04355 0.00040 0.12525 0.07958 0.00000
|
|
4 4S 0.00328 -0.00100 0.18928 0.34401 0.00000
|
|
5 5S -0.00001 -0.00282 -0.02695 0.05597 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.30713
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00167 -0.00065 -0.09212 0.28412 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.39507
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00152 0.00006 -0.10793 0.33819 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.25525
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00094 0.00177 0.02704 0.13524 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.01606
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00009 0.00090 0.01633 -0.00704 0.00000
|
|
18 10D 0 0.00030 0.00023 0.00940 -0.01073 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01138
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00038 -0.00110 0.01757 -0.01795 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.03060
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00031 -0.00067 -0.02063 0.00651 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01044
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.00013 -0.00423 0.00351 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00600
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00009 0.00084 -0.00026 0.00165 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00351
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00003 0.97921 -0.10649 0.12217 0.00000
|
|
48 2S 0.00058 -0.00734 0.23353 -0.31876 0.00000
|
|
49 3S 0.00016 0.04151 0.05606 -0.08058 0.00000
|
|
50 4S -0.00074 0.00479 0.05644 -0.15157 0.00000
|
|
51 5S 0.00009 0.00045 0.00395 -0.00581 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.15726
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00040 0.00317 0.11878 -0.06958 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.19677
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00123 -0.00035 0.12368 -0.07851 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.06785
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00024 0.00019 -0.00553 0.00247 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 -0.00174
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00008 0.00014 -0.00294 0.00161 0.00000
|
|
64 10D 0 0.00022 0.00135 0.02649 -0.01541 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.02764
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00092 -0.00056 0.01767 -0.01059 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.03855
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00006 -0.00015 -0.01271 0.00359 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00126
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00012 0.00040 0.00832 -0.00675 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00861
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00048 -0.00037 -0.00447 0.00484 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00495
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O V V V
|
|
Eigenvalues -- -0.63937 -0.55524 0.06930 0.07015 0.07015
|
|
1 1 O 1S 0.00000 0.01369 -0.02069 0.00000 0.00000
|
|
2 2S 0.00000 -0.03704 0.05245 0.00000 0.00000
|
|
3 3S 0.00000 -0.01142 0.01311 0.00000 0.00000
|
|
4 4S 0.00000 0.01361 1.20708 0.00000 0.00000
|
|
5 5S 0.00000 0.03008 4.99422 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.08869 0.00000
|
|
7 6PY 0.30713 0.00000 0.00000 0.00000 -0.08869
|
|
8 6PZ 0.00000 0.14750 0.02984 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.11089 0.00000
|
|
10 7PY 0.39507 0.00000 0.00000 0.00000 -0.11089
|
|
11 7PZ 0.00000 0.17796 -0.01997 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.09711 0.00000
|
|
13 8PY 0.25525 0.00000 0.00000 0.00000 -0.09711
|
|
14 8PZ 0.00000 0.07103 -0.56033 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.72326 0.00000
|
|
16 9PY 0.01606 0.00000 0.00000 0.00000 -0.72326
|
|
17 9PZ 0.00000 -0.00333 -0.91082 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00630 -0.00163 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
20 10D-1 -0.01138 0.00000 0.00000 0.00000 0.00021
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.01123 0.03600 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.01381 0.00000
|
|
25 11D-1 -0.03060 0.00000 0.00000 0.00000 -0.01381
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.01330 0.04753 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00055 0.00000
|
|
30 12D-1 -0.01044 0.00000 0.00000 0.00000 0.00055
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00226 -0.00284 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
35 13F-1 0.00600 0.00000 0.00000 0.00000 0.00011
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00086 -0.00188 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00451 0.00000
|
|
42 14F-1 0.00351 0.00000 0.00000 0.00000 0.00451
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 -0.12487 -0.02129 0.00000 0.00000
|
|
48 2S 0.00000 0.34657 0.00973 0.00000 0.00000
|
|
49 3S 0.00000 0.08265 0.01261 0.00000 0.00000
|
|
50 4S 0.00000 0.38654 -2.29134 0.00000 0.00000
|
|
51 5S 0.00000 0.02607 -3.95007 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.05901 0.00000
|
|
53 6PY 0.15726 0.00000 0.00000 0.00000 0.05901
|
|
54 6PZ 0.00000 -0.25091 -0.02514 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.09872 0.00000
|
|
56 7PY 0.19677 0.00000 0.00000 0.00000 0.09872
|
|
57 7PZ 0.00000 -0.30580 -0.26290 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.09444 0.00000
|
|
59 8PY 0.06785 0.00000 0.00000 0.00000 0.09444
|
|
60 8PZ 0.00000 -0.10854 -1.56255 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 1.46013 0.00000
|
|
62 9PY -0.00174 0.00000 0.00000 0.00000 1.46013
|
|
63 9PZ 0.00000 0.00074 -1.26868 0.00000 0.00000
|
|
64 10D 0 0.00000 -0.02134 -0.00297 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 -0.00605 0.00000
|
|
66 10D-1 0.02764 0.00000 0.00000 0.00000 -0.00605
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 -0.01420 -0.16284 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 -0.05323 0.00000
|
|
71 11D-1 0.03855 0.00000 0.00000 0.00000 -0.05323
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00987 -0.35882 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.13043 0.00000
|
|
76 12D-1 -0.00126 0.00000 0.00000 0.00000 0.13043
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 -0.00409 -0.00812 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 -0.00798 0.00000
|
|
81 13F-1 0.00861 0.00000 0.00000 0.00000 -0.00798
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00636 -0.04567 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 -0.00390 0.00000
|
|
88 14F-1 0.00495 0.00000 0.00000 0.00000 -0.00390
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.08782 0.15318 0.15318 0.18529 0.19817
|
|
1 1 O 1S 0.00870 0.00000 0.00000 0.01042 0.00000
|
|
2 2S -0.01382 0.00000 0.00000 0.02132 0.00000
|
|
3 3S -0.00346 0.00000 0.00000 0.00345 0.00000
|
|
4 4S 0.23114 0.00000 0.00000 -0.00976 0.00000
|
|
5 5S 0.35838 0.00000 0.00000 -1.09317 0.00000
|
|
6 6PX 0.00000 -0.12827 0.00000 0.00000 -0.12135
|
|
7 6PY 0.00000 0.00000 -0.12827 0.00000 0.00000
|
|
8 6PZ 0.01312 0.00000 0.00000 -0.02728 0.00000
|
|
9 7PX 0.00000 -0.18326 0.00000 0.00000 -0.13375
|
|
10 7PY 0.00000 0.00000 -0.18326 0.00000 0.00000
|
|
11 7PZ -0.00402 0.00000 0.00000 -0.03589 0.00000
|
|
12 8PX 0.00000 -0.53488 0.00000 0.00000 0.39016
|
|
13 8PY 0.00000 0.00000 -0.53488 0.00000 0.00000
|
|
14 8PZ -0.03042 0.00000 0.00000 0.36440 0.00000
|
|
15 9PX 0.00000 -0.63637 0.00000 0.00000 2.95865
|
|
16 9PY 0.00000 0.00000 -0.63637 0.00000 0.00000
|
|
17 9PZ -0.72909 0.00000 0.00000 2.62822 0.00000
|
|
18 10D 0 0.00133 0.00000 0.00000 0.00099 0.00000
|
|
19 10D+1 0.00000 -0.00948 0.00000 0.00000 -0.00017
|
|
20 10D-1 0.00000 0.00000 -0.00948 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00721 0.00000 0.00000 0.02189 0.00000
|
|
24 11D+1 0.00000 0.00362 0.00000 0.00000 -0.00013
|
|
25 11D-1 0.00000 0.00000 0.00362 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00332 0.00000 0.00000 -0.32292 0.00000
|
|
29 12D+1 0.00000 0.17244 0.00000 0.00000 -0.43994
|
|
30 12D-1 0.00000 0.00000 0.17244 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00019 0.00000 0.00000 -0.00280 0.00000
|
|
34 13F+1 0.00000 0.00512 0.00000 0.00000 -0.00678
|
|
35 13F-1 0.00000 0.00000 0.00512 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00880 0.00000 0.00000 0.02725 0.00000
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42 14F-1 0.00000 0.00000 -0.03056 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.08542 0.00000 0.00000 0.16288 0.00000
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49 3S 0.04198 0.00000 0.00000 0.09064 0.00000
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50 4S -0.18056 0.00000 0.00000 2.26180 0.00000
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51 5S -0.98631 0.00000 0.00000 -0.13702 0.00000
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52 6PX 0.00000 0.23061 0.00000 0.00000 0.07006
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55 7PX 0.00000 0.38860 0.00000 0.00000 -0.05801
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56 7PY 0.00000 0.00000 0.38860 0.00000 0.00000
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57 7PZ -0.04610 0.00000 0.00000 0.13522 0.00000
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58 8PX 0.00000 1.17097 0.00000 0.00000 -1.02243
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59 8PY 0.00000 0.00000 1.17097 0.00000 0.00000
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60 8PZ -0.51474 0.00000 0.00000 -0.31532 0.00000
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61 9PX 0.00000 -0.35423 0.00000 0.00000 -1.74799
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62 9PY 0.00000 0.00000 -0.35423 0.00000 0.00000
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63 9PZ 1.35020 0.00000 0.00000 -1.06666 0.00000
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64 10D 0 0.00354 0.00000 0.00000 0.00855 0.00000
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65 10D+1 0.00000 -0.01257 0.00000 0.00000 -0.00832
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66 10D-1 0.00000 0.00000 -0.01257 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 -0.09369 0.00000 0.00000 -0.02038 0.00000
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70 11D+1 0.00000 0.13605 0.00000 0.00000 -0.21297
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71 11D-1 0.00000 0.00000 0.13605 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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75 12D+1 0.00000 -0.00008 0.00000 0.00000 -0.83157
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76 12D-1 0.00000 0.00000 -0.00008 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 -0.00538 0.00000 0.00000 0.00523 0.00000
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80 13F+1 0.00000 0.00580 0.00000 0.00000 -0.00158
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81 13F-1 0.00000 0.00000 0.00580 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 -0.01585 0.00000 0.00000 -0.05187 0.00000
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88 14F-1 0.00000 0.00000 0.03688 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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16 17 18 19 20
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V V V V V
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Eigenvalues -- 0.19817 0.26886 0.29614 0.29614 0.39256
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1 1 O 1S 0.00000 0.04999 0.00000 0.00000 0.00809
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2 2S 0.00000 -0.15940 0.00000 0.00000 -0.01294
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3 3S 0.00000 -0.06038 0.00000 0.00000 -0.01402
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4 4S 0.00000 2.26277 0.00000 0.00000 0.14648
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5 5S 0.00000 9.62002 0.00000 0.00000 4.99563
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY -0.12135 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 -0.01237 0.00000 0.00000 -0.08868
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY -0.13375 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 -0.13473 0.00000 0.00000 -0.08041
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.39016 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 -1.35161 0.00000 0.00000 -1.37297
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 2.95865 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 -0.58555 0.00000 0.00000 -2.30588
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20 10D-1 -0.00017 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00119 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00119 0.00000
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23 11D 0 0.00000 0.09136 0.00000 0.00000 0.03470
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 -0.00013 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.03649 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.03649 0.00000
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28 12D 0 0.00000 0.03355 0.00000 0.00000 0.26377
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 -0.43994 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 -0.13071 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 -0.13071 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 -0.00678 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 -0.00396 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 -0.00396 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 -0.00792 0.00000 0.00000 -0.00779
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.04895 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00599 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00599 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 C 1S 0.00000 0.00689 0.00000 0.00000 0.00625
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48 2S 0.00000 -0.09548 0.00000 0.00000 -0.26632
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49 3S 0.00000 -0.01691 0.00000 0.00000 -0.08409
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50 4S 0.00000 -5.38460 0.00000 0.00000 -4.11209
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51 5S 0.00000 -4.98543 0.00000 0.00000 -1.79027
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52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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53 6PY 0.07006 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.05445 0.00000 0.00000 0.04193
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55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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56 7PY -0.05801 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 -0.45845 0.00000 0.00000 -0.21233
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58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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59 8PY -1.02243 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 -3.12832 0.00000 0.00000 -1.29435
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61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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62 9PY -1.74799 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 -1.82857 0.00000 0.00000 0.55109
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64 10D 0 0.00000 -0.03365 0.00000 0.00000 0.03197
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10D-1 -0.00832 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.03410 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.03410 0.00000
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70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 11D-1 -0.21297 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 -0.08290 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 -0.08290 0.00000
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74 12D 0 0.00000 -1.33050 0.00000 0.00000 1.37113
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75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-1 -0.83157 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 1.10702 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 1.10702 0.00000
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79 13F 0 0.00000 -0.01905 0.00000 0.00000 -0.01576
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13F-1 -0.00158 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 -0.00877 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 -0.00877 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 -0.13391 0.00000 0.00000 0.11014
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87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 14F-1 -0.12267 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.06595 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.06595 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.41412 0.41412 0.50034 0.50790 0.50790
|
|
1 1 O 1S 0.00000 0.00000 0.04354 0.00000 0.00000
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2 2S 0.00000 0.00000 -0.15522 0.00000 0.00000
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3 3S 0.00000 0.00000 -0.05480 0.00000 0.00000
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4 4S 0.00000 0.00000 -5.46613 0.00000 0.00000
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5 5S 0.00000 0.00000 -5.56609 0.00000 0.00000
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6 6PX -0.11163 0.00000 0.00000 0.01580 0.00000
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7 6PY 0.00000 -0.11163 0.00000 0.00000 0.01580
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8 6PZ 0.00000 0.00000 0.01069 0.00000 0.00000
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9 7PX -0.08930 0.00000 0.00000 -0.03949 0.00000
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10 7PY 0.00000 -0.08930 0.00000 0.00000 -0.03949
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11 7PZ 0.00000 0.00000 0.35802 0.00000 0.00000
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12 8PX -1.88314 0.00000 0.00000 -2.28906 0.00000
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13 8PY 0.00000 -1.88314 0.00000 0.00000 -2.28906
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14 8PZ 0.00000 0.00000 0.47026 0.00000 0.00000
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15 9PX -2.09534 0.00000 0.00000 -1.56596 0.00000
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16 9PY 0.00000 -2.09534 0.00000 0.00000 -1.56596
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17 9PZ 0.00000 0.00000 -0.44115 0.00000 0.00000
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18 10D 0 0.00000 0.00000 -0.00699 0.00000 0.00000
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19 10D+1 -0.01094 0.00000 0.00000 0.00037 0.00000
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20 10D-1 0.00000 -0.01094 0.00000 0.00000 0.00037
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 -0.06419 0.00000 0.00000
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24 11D+1 0.05789 0.00000 0.00000 0.17413 0.00000
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25 11D-1 0.00000 0.05789 0.00000 0.00000 0.17413
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.46467 0.00000 0.00000
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29 12D+1 0.47423 0.00000 0.00000 1.35054 0.00000
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30 12D-1 0.00000 0.47423 0.00000 0.00000 1.35054
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.01157 0.00000 0.00000
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34 13F+1 0.00398 0.00000 0.00000 0.01015 0.00000
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35 13F-1 0.00000 0.00398 0.00000 0.00000 0.01015
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 -0.07090 0.00000 0.00000
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41 14F+1 -0.05598 0.00000 0.00000 -0.19837 0.00000
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42 14F-1 0.00000 -0.05598 0.00000 0.00000 -0.19837
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 C 1S 0.00000 0.00000 -0.07540 0.00000 0.00000
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48 2S 0.00000 0.00000 0.08070 0.00000 0.00000
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49 3S 0.00000 0.00000 -0.14624 0.00000 0.00000
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50 4S 0.00000 0.00000 5.00661 0.00000 0.00000
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51 5S 0.00000 0.00000 3.34235 0.00000 0.00000
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52 6PX 0.06473 0.00000 0.00000 -0.26736 0.00000
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53 6PY 0.00000 0.06473 0.00000 0.00000 -0.26736
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54 6PZ 0.00000 0.00000 -0.10668 0.00000 0.00000
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55 7PX 0.42208 0.00000 0.00000 0.00865 0.00000
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56 7PY 0.00000 0.42208 0.00000 0.00000 0.00865
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57 7PZ 0.00000 0.00000 0.22031 0.00000 0.00000
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58 8PX 1.99222 0.00000 0.00000 3.71091 0.00000
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59 8PY 0.00000 1.99222 0.00000 0.00000 3.71091
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60 8PZ 0.00000 0.00000 6.12527 0.00000 0.00000
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61 9PX 1.06438 0.00000 0.00000 0.02490 0.00000
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62 9PY 0.00000 1.06438 0.00000 0.00000 0.02490
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63 9PZ 0.00000 0.00000 0.64284 0.00000 0.00000
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64 10D 0 0.00000 0.00000 -0.02958 0.00000 0.00000
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65 10D+1 0.01025 0.00000 0.00000 -0.02765 0.00000
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66 10D-1 0.00000 0.01025 0.00000 0.00000 -0.02765
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.76456 0.00000 0.00000
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70 11D+1 0.29825 0.00000 0.00000 0.94464 0.00000
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71 11D-1 0.00000 0.29825 0.00000 0.00000 0.94464
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 2.21913 0.00000 0.00000
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75 12D+1 2.31145 0.00000 0.00000 1.06515 0.00000
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76 12D-1 0.00000 2.31145 0.00000 0.00000 1.06515
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.03107 0.00000 0.00000
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80 13F+1 -0.01200 0.00000 0.00000 0.04459 0.00000
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81 13F-1 0.00000 -0.01200 0.00000 0.00000 0.04459
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.36655 0.00000 0.00000
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87 14F+1 0.28243 0.00000 0.00000 0.36133 0.00000
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88 14F-1 0.00000 0.28243 0.00000 0.00000 0.36133
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
|
|
V V V V V
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Eigenvalues -- 0.67024 0.72480 0.72480 0.78905 0.84181
|
|
1 1 O 1S 0.04219 0.00000 0.00000 0.07531 0.00000
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2 2S 0.08267 0.00000 0.00000 -0.20169 0.00000
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3 3S 0.02188 0.00000 0.00000 -0.03619 0.00000
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4 4S -2.79312 0.00000 0.00000 -3.10963 0.00000
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5 5S -6.20802 0.00000 0.00000 -4.83110 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 -0.12902
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.02121 0.00000 0.00000 0.08037 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 -0.30665
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.14981 0.00000 0.00000 0.24048 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.06582
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ 2.05519 0.00000 0.00000 2.00679 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 -1.26152
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 1.92595 0.00000 0.00000 -0.14975 0.00000
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18 10D 0 -0.01977 0.00000 0.00000 0.03880 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.04043 0.00000 0.00000
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22 10D-2 0.00000 0.04043 0.00000 0.00000 0.00000
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23 11D 0 -0.08840 0.00000 0.00000 -0.18124 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.11010
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 -0.10121 0.00000 0.00000
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27 11D-2 0.00000 -0.10121 0.00000 0.00000 0.00000
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28 12D 0 -1.32261 0.00000 0.00000 0.51094 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 1.47989
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 1.42107 0.00000 0.00000
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32 12D-2 0.00000 1.42107 0.00000 0.00000 0.00000
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33 13F 0 0.00073 0.00000 0.00000 0.01395 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.01595
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.01152 0.00000 0.00000
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37 13F-2 0.00000 0.01152 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.08749
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 C 1S 0.11428 0.00000 0.00000 -0.02741 0.00000
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48 2S -0.14135 0.00000 0.00000 0.02901 0.00000
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49 3S 0.08915 0.00000 0.00000 0.01471 0.00000
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50 4S 7.75355 0.00000 0.00000 5.15386 0.00000
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51 5S 1.67563 0.00000 0.00000 1.91133 0.00000
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52 6PX 0.00000 0.00000 0.00000 0.00000 0.11156
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53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00506 0.00000 0.00000 0.26149 0.00000
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55 7PX 0.00000 0.00000 0.00000 0.00000 0.81750
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56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PZ 1.02387 0.00000 0.00000 1.31747 0.00000
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58 8PX 0.00000 0.00000 0.00000 0.00000 0.61118
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59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PZ 1.86799 0.00000 0.00000 2.45186 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.00000 0.61117
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62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.24791 0.00000 0.00000 0.91993 0.00000
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64 10D 0 0.02221 0.00000 0.00000 0.03659 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02285
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66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.01926 0.00000 0.00000
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68 10D-2 0.00000 0.01926 0.00000 0.00000 0.00000
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71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 -0.02038 0.00000 0.00000
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73 11D-2 0.00000 -0.02038 0.00000 0.00000 0.00000
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74 12D 0 0.36734 0.00000 0.00000 0.98402 0.00000
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75 12D+1 0.00000 0.00000 0.00000 0.00000 0.36426
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76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 -0.73085 0.00000 0.00000
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78 12D-2 0.00000 -0.73085 0.00000 0.00000 0.00000
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79 13F 0 0.00677 0.00000 0.00000 0.01343 0.00000
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80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.02655
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81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.01226 0.00000 0.00000
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83 13F-2 0.00000 0.01226 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 -0.00554 0.00000 0.00000 0.03914 0.00000
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88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 -0.16679 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 32 33 34 35
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V V V V V
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Eigenvalues -- 0.84181 1.00681 1.04768 1.04768 1.07234
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1 1 O 1S 0.00000 -0.00278 0.00000 0.00000 0.00000
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2 2S 0.00000 -0.04666 0.00000 0.00000 0.00000
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3 3S 0.00000 0.02922 0.00000 0.00000 0.00000
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4 4S 0.00000 -6.56747 0.00000 0.00000 0.00000
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5 5S 0.00000 -8.81768 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY -0.12902 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 -0.28066 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY -0.30665 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 -0.06412 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.06582 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 4.00831 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY -1.26152 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 1.13814 0.00000 0.00000 0.00000
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20 10D-1 0.03398 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 -0.00220 0.00000
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22 10D-2 0.00000 0.00000 -0.00220 0.00000 0.00000
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23 11D 0 0.00000 -0.37334 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 -0.11010 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.06228 0.00000
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27 11D-2 0.00000 0.00000 0.06228 0.00000 0.00000
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28 12D 0 0.00000 0.18197 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 1.47989 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 -0.25025 0.00000
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32 12D-2 0.00000 0.00000 -0.25025 0.00000 0.00000
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33 13F 0 0.00000 0.03126 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.01595 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 -0.00071 0.00000
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37 13F-2 0.00000 0.00000 -0.00071 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00412
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 -0.01967 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 -0.08749 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00705 0.00000
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44 14F-2 0.00000 0.00000 0.00705 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00973
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 C 1S 0.00000 0.09704 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00480 0.00000 0.00000 0.00000
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49 3S 0.00000 -0.06618 0.00000 0.00000 0.00000
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50 4S 0.00000 10.88688 0.00000 0.00000 0.00000
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51 5S 0.00000 3.19823 0.00000 0.00000 0.00000
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52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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53 6PY 0.11156 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 -0.14037 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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56 7PY 0.81750 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 1.44134 0.00000 0.00000 0.00000
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58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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59 8PY 0.61118 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 5.47727 0.00000 0.00000 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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62 9PY 0.61117 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.54288 0.00000 0.00000 0.00000
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64 10D 0 0.00000 0.10985 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10D-1 -0.02285 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 -0.01821 0.00000
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68 10D-2 0.00000 0.00000 -0.01821 0.00000 0.00000
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69 11D 0 0.00000 1.49789 0.00000 0.00000 0.00000
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70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 11D-1 -0.00931 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 1.18703 0.00000
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73 11D-2 0.00000 0.00000 1.18703 0.00000 0.00000
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74 12D 0 0.00000 0.52756 0.00000 0.00000 0.00000
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75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-1 0.36426 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 -0.48540 0.00000
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78 12D-2 0.00000 0.00000 -0.48540 0.00000 0.00000
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79 13F 0 0.00000 0.12739 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13F-1 -0.02655 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.05293 0.00000
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83 13F-2 0.00000 0.00000 0.05293 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 -0.13183
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 -0.03724 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 14F-1 -0.00068 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 -0.28895 0.00000
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90 14F-2 0.00000 0.00000 -0.28895 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 1.07043
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.07234 1.08793 1.08793 1.21986 1.21986
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|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 -0.20729 0.00000 -0.05191 0.00000
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7 6PY 0.00000 0.00000 -0.20729 0.00000 -0.05191
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 -0.49576 0.00000 -0.17618 0.00000
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10 7PY 0.00000 0.00000 -0.49576 0.00000 -0.17618
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 4.55460 0.00000 3.40801 0.00000
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13 8PY 0.00000 0.00000 4.55460 0.00000 3.40801
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 1.21168 0.00000 0.42675 0.00000
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16 9PY 0.00000 0.00000 1.21168 0.00000 0.42675
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.02229 0.00000 0.02670 0.00000
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20 10D-1 0.00000 0.00000 0.02229 0.00000 0.02670
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 -0.23772 0.00000 -0.21104 0.00000
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25 11D-1 0.00000 0.00000 -0.23772 0.00000 -0.21104
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 -1.57848 0.00000 -2.29304 0.00000
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30 12D-1 0.00000 0.00000 -1.57848 0.00000 -2.29304
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 -0.01493 0.00000 -0.01344 0.00000
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35 13F-1 0.00000 0.00000 -0.01493 0.00000 -0.01344
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00412 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.17780 0.00000 0.39631 0.00000
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42 14F-1 0.00000 0.00000 0.17780 0.00000 0.39631
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 -0.00973 0.00000 0.00000 0.00000 0.00000
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47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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52 6PX 0.00000 -0.03328 0.00000 -0.11617 0.00000
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53 6PY 0.00000 0.00000 -0.03328 0.00000 -0.11617
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54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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55 7PX 0.00000 -1.20326 0.00000 -1.63546 0.00000
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56 7PY 0.00000 0.00000 -1.20326 0.00000 -1.63546
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57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 8PX 0.00000 -3.19514 0.00000 -2.37017 0.00000
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59 8PY 0.00000 0.00000 -3.19514 0.00000 -2.37017
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60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 9PX 0.00000 -0.37610 0.00000 0.13552 0.00000
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62 9PY 0.00000 0.00000 -0.37610 0.00000 0.13552
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63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.01042 0.00000 -0.04885 0.00000
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66 10D-1 0.00000 0.00000 0.01042 0.00000 -0.04885
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 11D+1 0.00000 -0.80825 0.00000 -2.05013 0.00000
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71 11D-1 0.00000 0.00000 -0.80825 0.00000 -2.05013
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 12D+1 0.00000 -1.88484 0.00000 -0.29497 0.00000
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76 12D-1 0.00000 0.00000 -1.88484 0.00000 -0.29497
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 13F+1 0.00000 -0.00483 0.00000 -0.21123 0.00000
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81 13F-1 0.00000 0.00000 -0.00483 0.00000 -0.21123
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 -0.13183 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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87 14F+1 0.00000 -1.01483 0.00000 0.39741 0.00000
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88 14F-1 0.00000 0.00000 -1.01483 0.00000 0.39741
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 1.07043 0.00000 0.00000 0.00000 0.00000
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|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.25274 1.27591 1.27591 1.38142 1.48927
|
|
1 1 O 1S 0.04537 0.00000 0.00000 0.09422 0.00000
|
|
2 2S -0.07388 0.00000 0.00000 -0.43959 0.00000
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3 3S -0.01004 0.00000 0.00000 -0.16351 0.00000
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4 4S 4.22832 0.00000 0.00000 8.84085 0.00000
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5 5S 2.87131 0.00000 0.00000 2.00330 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.13008
|
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8 6PZ 0.11128 0.00000 0.00000 0.01960 0.00000
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|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.69076
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11 7PZ 0.17715 0.00000 0.00000 -1.32613 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 3.36997
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14 8PZ -0.81189 0.00000 0.00000 0.82314 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.85147
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17 9PZ 0.11109 0.00000 0.00000 0.63957 0.00000
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18 10D 0 -0.00866 0.00000 0.00000 0.01282 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.04378
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21 10D+2 0.00000 0.01016 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.01016 0.00000 0.00000
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23 11D 0 -0.05092 0.00000 0.00000 0.40361 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.11067
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26 11D+2 0.00000 0.02662 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.02662 0.00000 0.00000
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28 12D 0 0.44921 0.00000 0.00000 -1.86294 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 -1.30688
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31 12D+2 0.00000 -1.45591 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 -1.45591 0.00000 0.00000
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33 13F 0 0.02924 0.00000 0.00000 -0.05002 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.03048
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36 13F+2 0.00000 -0.03739 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 -0.03739 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 -0.08742 0.00000 0.00000 0.09009 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.21193
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43 14F+2 0.00000 0.20181 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.20181 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 C 1S -0.02374 0.00000 0.00000 -0.01634 0.00000
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48 2S 0.01079 0.00000 0.00000 1.14185 0.00000
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49 3S -0.03212 0.00000 0.00000 0.83726 0.00000
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50 4S -4.09665 0.00000 0.00000 -6.54762 0.00000
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51 5S -1.35512 0.00000 0.00000 -1.21295 0.00000
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52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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53 6PY 0.00000 0.00000 0.00000 0.00000 -0.21245
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54 6PZ 0.04493 0.00000 0.00000 0.09917 0.00000
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55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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56 7PY 0.00000 0.00000 0.00000 0.00000 -0.88025
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57 7PZ -0.26203 0.00000 0.00000 -1.50772 0.00000
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58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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59 8PY 0.00000 0.00000 0.00000 0.00000 -2.81694
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60 8PZ -3.13346 0.00000 0.00000 -5.86317 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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62 9PY 0.00000 0.00000 0.00000 0.00000 -0.09014
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63 9PZ -0.43614 0.00000 0.00000 -0.32428 0.00000
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64 10D 0 0.02590 0.00000 0.00000 -0.15368 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00715
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67 10D+2 0.00000 -0.01235 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 -0.01235 0.00000 0.00000
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69 11D 0 -0.36782 0.00000 0.00000 -1.76750 0.00000
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70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 11D-1 0.00000 0.00000 0.00000 0.00000 -2.14196
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72 11D+2 0.00000 0.76303 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.76303 0.00000 0.00000
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74 12D 0 -1.34737 0.00000 0.00000 -1.94045 0.00000
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75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-1 0.00000 0.00000 0.00000 0.00000 -0.92702
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77 12D+2 0.00000 0.38525 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.38525 0.00000 0.00000
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79 13F 0 0.13441 0.00000 0.00000 -0.25557 0.00000
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13F-1 0.00000 0.00000 0.00000 0.00000 0.02270
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82 13F+2 0.00000 -0.10251 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 -0.10251 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 -1.52762 0.00000 0.00000 -0.46645 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 14F-1 0.00000 0.00000 0.00000 0.00000 -1.57727
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89 14F+2 0.00000 1.59067 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 1.59067 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
|
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V V V V V
|
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Eigenvalues -- 1.48927 1.53509 2.14289 2.14289 2.17858
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1 1 O 1S 0.00000 0.01522 0.00000 0.00000 0.00000
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2 2S 0.00000 0.02977 0.00000 0.00000 0.00000
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3 3S 0.00000 -0.01697 0.00000 0.00000 0.00000
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4 4S 0.00000 -6.22691 0.00000 0.00000 0.00000
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5 5S 0.00000 -4.00919 0.00000 0.00000 0.00000
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6 6PX 0.13008 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.18340 0.00000 0.00000 0.00000
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9 7PX 0.69076 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.69863 0.00000 0.00000 0.00000
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12 8PX 3.36997 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 1.96311 0.00000 0.00000 0.00000
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15 9PX 0.85147 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 1.04374 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.01049 0.00000 0.00000 0.00000
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19 10D+1 0.04378 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00364
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23 11D 0 0.00000 0.39812 0.00000 0.00000 0.00000
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24 11D+1 -0.11067 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 1.23222
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28 12D 0 0.00000 -0.66566 0.00000 0.00000 0.00000
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29 12D+1 -1.30688 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.75731
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33 13F 0 0.00000 -0.01245 0.00000 0.00000 0.00000
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34 13F+1 -0.03048 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.03795
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38 13F+3 0.00000 0.00000 -0.13030 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 -0.13030 0.00000
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40 14F 0 0.00000 -0.12401 0.00000 0.00000 0.00000
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41 14F+1 0.21193 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.25034
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45 14F+3 0.00000 0.00000 1.14474 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 1.14474 0.00000
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47 2 C 1S 0.00000 -0.05626 0.00000 0.00000 0.00000
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48 2S 0.00000 0.67599 0.00000 0.00000 0.00000
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49 3S 0.00000 0.15738 0.00000 0.00000 0.00000
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50 4S 0.00000 7.09466 0.00000 0.00000 0.00000
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51 5S 0.00000 1.27653 0.00000 0.00000 0.00000
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52 6PX -0.21245 0.00000 0.00000 0.00000 0.00000
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53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.41233 0.00000 0.00000 0.00000
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55 7PX -0.88025 0.00000 0.00000 0.00000 0.00000
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56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 1.30326 0.00000 0.00000 0.00000
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58 8PX -2.81694 0.00000 0.00000 0.00000 0.00000
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59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 3.62835 0.00000 0.00000 0.00000
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61 9PX -0.09014 0.00000 0.00000 0.00000 0.00000
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62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 -0.12261 0.00000 0.00000 0.00000
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64 10D 0 0.00000 -0.09289 0.00000 0.00000 0.00000
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65 10D+1 -0.00715 0.00000 0.00000 0.00000 0.00000
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66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.03862
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69 11D 0 0.00000 1.72535 0.00000 0.00000 0.00000
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70 11D+1 -2.14196 0.00000 0.00000 0.00000 0.00000
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71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 -0.09490
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74 12D 0 0.00000 0.34100 0.00000 0.00000 0.00000
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75 12D+1 -0.92702 0.00000 0.00000 0.00000 0.00000
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76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.26957
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79 13F 0 0.00000 0.04943 0.00000 0.00000 0.00000
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80 13F+1 0.02270 0.00000 0.00000 0.00000 0.00000
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81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.13001
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84 13F+3 0.00000 0.00000 0.01823 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.01823 0.00000
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86 14F 0 0.00000 0.34356 0.00000 0.00000 0.00000
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87 14F+1 -1.57727 0.00000 0.00000 0.00000 0.00000
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88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 -0.14613
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91 14F+3 0.00000 0.00000 -0.40274 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 -0.40274 0.00000
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|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 2.17858 2.32263 2.32263 2.35983 2.43645
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.00935 -0.02219
|
|
2 2S 0.00000 0.00000 0.00000 1.28189 0.38630
|
|
3 3S 0.00000 0.00000 0.00000 0.50567 0.19221
|
|
4 4S 0.00000 0.00000 0.00000 -0.76088 -2.60128
|
|
5 5S 0.00000 0.00000 0.00000 -1.64552 -1.66218
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|
6 6PX 0.00000 0.00000 0.06212 0.00000 0.00000
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|
7 6PY 0.00000 0.06212 0.00000 0.00000 0.00000
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|
8 6PZ 0.00000 0.00000 0.00000 -0.20169 -0.00537
|
|
9 7PX 0.00000 0.00000 0.16276 0.00000 0.00000
|
|
10 7PY 0.00000 0.16276 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.25812 0.41089
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|
12 8PX 0.00000 0.00000 -0.14750 0.00000 0.00000
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|
13 8PY 0.00000 -0.14750 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 2.70739 0.85473
|
|
15 9PX 0.00000 0.00000 -0.55156 0.00000 0.00000
|
|
16 9PY 0.00000 -0.55156 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.90037 0.02102
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18 10D 0 0.00000 0.00000 0.00000 0.00657 -0.02667
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19 10D+1 0.00000 0.00000 -0.01663 0.00000 0.00000
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20 10D-1 0.00000 -0.01663 0.00000 0.00000 0.00000
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21 10D+2 0.00364 0.00000 0.00000 0.00000 0.00000
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|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.48544 -0.66755
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|
24 11D+1 0.00000 0.00000 -1.05652 0.00000 0.00000
|
|
25 11D-1 0.00000 -1.05652 0.00000 0.00000 0.00000
|
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26 11D+2 1.23222 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 -1.50035 0.96086
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|
29 12D+1 0.00000 0.00000 1.17112 0.00000 0.00000
|
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30 12D-1 0.00000 1.17112 0.00000 0.00000 0.00000
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31 12D+2 -0.75731 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.02238 0.15634
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34 13F+1 0.00000 0.00000 0.06091 0.00000 0.00000
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35 13F-1 0.00000 0.06091 0.00000 0.00000 0.00000
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36 13F+2 -0.03795 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.14000 -1.28523
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41 14F+1 0.00000 0.00000 -0.60522 0.00000 0.00000
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42 14F-1 0.00000 -0.60522 0.00000 0.00000 0.00000
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43 14F+2 0.25034 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 C 1S 0.00000 0.00000 0.00000 -0.04823 -0.03206
|
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48 2S 0.00000 0.00000 0.00000 0.92011 0.11928
|
|
49 3S 0.00000 0.00000 0.00000 0.95315 -0.59225
|
|
50 4S 0.00000 0.00000 0.00000 1.80792 2.75509
|
|
51 5S 0.00000 0.00000 0.00000 0.01907 0.62520
|
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52 6PX 0.00000 0.00000 -0.59082 0.00000 0.00000
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|
53 6PY 0.00000 -0.59082 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 -0.50630 -0.01055
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55 7PX 0.00000 0.00000 1.01599 0.00000 0.00000
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56 7PY 0.00000 1.01599 0.00000 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 0.68516 1.06098
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58 8PX 0.00000 0.00000 0.13135 0.00000 0.00000
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59 8PY 0.00000 0.13135 0.00000 0.00000 0.00000
|
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60 8PZ 0.00000 0.00000 0.00000 -1.29086 1.44080
|
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61 9PX 0.00000 0.00000 0.30650 0.00000 0.00000
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62 9PY 0.00000 0.30650 0.00000 0.00000 0.00000
|
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63 9PZ 0.00000 0.00000 0.00000 -0.03049 0.16059
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64 10D 0 0.00000 0.00000 0.00000 0.21157 0.03695
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65 10D+1 0.00000 0.00000 0.18707 0.00000 0.00000
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66 10D-1 0.00000 0.18707 0.00000 0.00000 0.00000
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67 10D+2 0.03862 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 -1.31953 0.13403
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70 11D+1 0.00000 0.00000 -0.44019 0.00000 0.00000
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71 11D-1 0.00000 -0.44019 0.00000 0.00000 0.00000
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72 11D+2 -0.09490 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 -0.52007 0.14533
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75 12D+1 0.00000 0.00000 0.19480 0.00000 0.00000
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76 12D-1 0.00000 0.19480 0.00000 0.00000 0.00000
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77 12D+2 0.26957 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 13F 0 0.00000 0.00000 0.00000 0.18396 0.28929
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80 13F+1 0.00000 0.00000 0.01245 0.00000 0.00000
|
|
81 13F-1 0.00000 0.01245 0.00000 0.00000 0.00000
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82 13F+2 0.13001 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 -0.89275 -0.70332
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87 14F+1 0.00000 0.00000 -0.41027 0.00000 0.00000
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88 14F-1 0.00000 -0.41027 0.00000 0.00000 0.00000
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89 14F+2 -0.14613 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 2.57198 2.57198 2.58164 2.58164 2.67352
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00633
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.08370
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.04647
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -11.35608
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -7.07376
|
|
6 6PX 0.00000 -0.03041 0.00000 0.00000 0.00000
|
|
7 6PY -0.03041 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.20002
|
|
9 7PX 0.00000 0.07720 0.00000 0.00000 0.00000
|
|
10 7PY 0.07720 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 1.10766
|
|
12 8PX 0.00000 1.64446 0.00000 0.00000 0.00000
|
|
13 8PY 1.64446 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 5.08603
|
|
15 9PX 0.00000 0.12547 0.00000 0.00000 0.00000
|
|
16 9PY 0.12547 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.90718
|
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.02176
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19 10D+1 0.00000 0.01144 0.00000 0.00000 0.00000
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20 10D-1 0.01144 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00195 0.00000 0.00000
|
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22 10D-2 0.00000 0.00000 0.00000 0.00195 0.00000
|
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23 11D 0 0.00000 0.00000 0.00000 0.00000 -1.25630
|
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24 11D+1 0.00000 -0.52492 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.52492 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.32323 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.32323 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.54146
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|
29 12D+1 0.00000 -1.23066 0.00000 0.00000 0.00000
|
|
30 12D-1 -1.23066 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -1.10376 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 -1.10376 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.02822
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34 13F+1 0.00000 -0.08705 0.00000 0.00000 0.00000
|
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35 13F-1 -0.08705 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.13100 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 -0.13100 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.45828
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|
41 14F+1 0.00000 1.48820 0.00000 0.00000 0.00000
|
|
42 14F-1 1.48820 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 1.59173 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 1.59173 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.08993
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48 2S 0.00000 0.00000 0.00000 0.00000 1.86966
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49 3S 0.00000 0.00000 0.00000 0.00000 1.48733
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50 4S 0.00000 0.00000 0.00000 0.00000 11.86063
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51 5S 0.00000 0.00000 0.00000 0.00000 2.26093
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52 6PX 0.00000 -0.63639 0.00000 0.00000 0.00000
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53 6PY -0.63639 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.54761
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55 7PX 0.00000 -1.27720 0.00000 0.00000 0.00000
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56 7PY -1.27720 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 0.00000 4.79704
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58 8PX 0.00000 -0.94041 0.00000 0.00000 0.00000
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59 8PY -0.94041 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 0.00000 5.10885
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61 9PX 0.00000 0.10520 0.00000 0.00000 0.00000
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62 9PY 0.10520 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 0.00000 0.51246
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64 10D 0 0.00000 0.00000 0.00000 0.00000 0.06771
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65 10D+1 0.00000 0.09902 0.00000 0.00000 0.00000
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66 10D-1 0.09902 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 -0.09219 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 -0.09219 0.00000
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69 11D 0 0.00000 0.00000 0.00000 0.00000 2.21445
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70 11D+1 0.00000 -1.08251 0.00000 0.00000 0.00000
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71 11D-1 -1.08251 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 1.34317 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 1.34317 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.00000 0.89489
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75 12D+1 0.00000 0.01912 0.00000 0.00000 0.00000
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76 12D-1 0.01912 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.13234 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.13234 0.00000
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79 13F 0 0.00000 0.00000 0.00000 0.00000 0.04380
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80 13F+1 0.00000 -0.33101 0.00000 0.00000 0.00000
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81 13F-1 -0.33101 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00808 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00808 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 0.00000 0.64087
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87 14F+1 0.00000 0.26875 0.00000 0.00000 0.00000
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88 14F-1 0.26875 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 1.02181 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 1.02181 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 2.96638 2.96638 3.39484 3.39484 3.41976
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.19079 0.00000 0.00000 0.00000
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7 6PY 0.19079 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.33527 0.00000 0.00000 0.00000
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10 7PY 0.33527 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 6.08342 0.00000 0.00000 0.00000
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13 8PY 6.08342 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.79904 0.00000 0.00000 0.00000
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16 9PY 0.79904 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.01749 0.00000 0.00000 0.00000
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20 10D-1 0.01749 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 -0.00520 0.00000
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22 10D-2 0.00000 0.00000 -0.00520 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 -1.42577 0.00000 0.00000 0.00000
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25 11D-1 -1.42577 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.01055 0.00000
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27 11D-2 0.00000 0.00000 0.01055 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 -2.61003 0.00000 0.00000 0.00000
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30 12D-1 -2.61003 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.04806 0.00000
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32 12D-2 0.00000 0.00000 0.04806 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00790 0.00000 0.00000 0.00000
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35 13F-1 0.00790 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 -0.04600 0.00000
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37 13F-2 0.00000 0.00000 -0.04600 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.02697
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 1.04251 0.00000 0.00000 0.00000
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42 14F-1 1.04251 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.08500 0.00000
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44 14F-2 0.00000 0.00000 0.08500 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.06425
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47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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52 6PX 0.00000 1.04030 0.00000 0.00000 0.00000
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53 6PY 1.04030 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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55 7PX 0.00000 -4.49112 0.00000 0.00000 0.00000
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56 7PY -4.49112 0.00000 0.00000 0.00000 0.00000
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|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 8PX 0.00000 -3.16377 0.00000 0.00000 0.00000
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59 8PY -3.16377 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 9PX 0.00000 -0.14390 0.00000 0.00000 0.00000
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62 9PY -0.14390 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.11912 0.00000 0.00000 0.00000
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66 10D-1 0.11912 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 1.20039 0.00000
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|
68 10D-2 0.00000 0.00000 1.20039 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 11D+1 0.00000 -3.46948 0.00000 0.00000 0.00000
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71 11D-1 -3.46948 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 -0.77717 0.00000
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73 11D-2 0.00000 0.00000 -0.77717 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 12D+1 0.00000 -1.17603 0.00000 0.00000 0.00000
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|
76 12D-1 -1.17603 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.24794 0.00000
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78 12D-2 0.00000 0.00000 0.24794 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 13F+1 0.00000 -0.15036 0.00000 0.00000 0.00000
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|
81 13F-1 -0.15036 0.00000 0.00000 0.00000 0.00000
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|
82 13F+2 0.00000 0.00000 0.00000 -0.21506 0.00000
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83 13F-2 0.00000 0.00000 -0.21506 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 1.19561
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86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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87 14F+1 0.00000 -1.15959 0.00000 0.00000 0.00000
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88 14F-1 -1.15959 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.07601 0.00000
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90 14F-2 0.00000 0.00000 0.07601 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
92 14F-3 0.00000 0.00000 0.00000 0.00000 -0.53472
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|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 3.41976 3.48260 3.62310 3.62310 3.74258
|
|
1 1 O 1S 0.00000 -0.05034 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.29181 0.00000 0.00000 0.00000
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|
3 3S 0.00000 -0.13332 0.00000 0.00000 0.00000
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|
4 4S 0.00000 -0.39344 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.26892 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.05823 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.05823 0.00000
|
|
8 6PZ 0.00000 -0.17423 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.50422 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.50422 0.00000
|
|
11 7PZ 0.00000 0.37655 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.15331 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.15331 0.00000
|
|
14 8PZ 0.00000 0.62254 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.25854 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.25854 0.00000
|
|
17 9PZ 0.00000 0.37850 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.07970 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.05003 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.05003 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00085
|
|
23 11D 0 0.00000 -0.14666 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.31948 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.31948 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.53500
|
|
28 12D 0 0.00000 -0.40912 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.01605 0.00000 0.00000
|
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30 12D-1 0.00000 0.00000 0.00000 0.01605 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.14947
|
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33 13F 0 0.00000 -0.07559 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 -0.16266 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 -0.16266 0.00000
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|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.07508
|
|
38 13F+3 0.02697 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 14F 0 0.00000 0.63533 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.41389 0.00000 0.00000
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|
42 14F-1 0.00000 0.00000 0.00000 0.41389 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.63036
|
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45 14F+3 -0.06425 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.04461 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.61765 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.53991 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.50618 0.00000 0.00000 0.00000
|
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51 5S 0.00000 -0.04298 0.00000 0.00000 0.00000
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52 6PX 0.00000 0.00000 -0.23434 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 -0.23434 0.00000
|
|
54 6PZ 0.00000 0.32919 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.32166 0.00000 0.00000
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|
56 7PY 0.00000 0.00000 0.00000 0.32166 0.00000
|
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57 7PZ 0.00000 0.20133 0.00000 0.00000 0.00000
|
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58 8PX 0.00000 0.00000 0.02270 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.02270 0.00000
|
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60 8PZ 0.00000 -0.02935 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 -0.17704 0.00000 0.00000
|
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62 9PY 0.00000 0.00000 0.00000 -0.17704 0.00000
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63 9PZ 0.00000 -0.20586 0.00000 0.00000 0.00000
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64 10D 0 0.00000 -0.71879 0.00000 0.00000 0.00000
|
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65 10D+1 0.00000 0.00000 -0.67458 0.00000 0.00000
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66 10D-1 0.00000 0.00000 0.00000 -0.67458 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.23497
|
|
69 11D 0 0.00000 0.76828 0.00000 0.00000 0.00000
|
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70 11D+1 0.00000 0.00000 0.95095 0.00000 0.00000
|
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71 11D-1 0.00000 0.00000 0.00000 0.95095 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.27485
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74 12D 0 0.00000 -0.40080 0.00000 0.00000 0.00000
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75 12D+1 0.00000 0.00000 -0.29482 0.00000 0.00000
|
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76 12D-1 0.00000 0.00000 0.00000 -0.29482 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 -0.10290
|
|
79 13F 0 0.00000 0.89239 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 1.12743 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 1.12743 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 1.33493
|
|
84 13F+3 1.19561 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.20878 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.00000 -0.21399 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 -0.21399 0.00000
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|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 14F-2 0.00000 0.00000 0.00000 0.00000 -0.38712
|
|
91 14F+3 -0.53472 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 3.74258 3.98551 3.98551 4.02314 4.37759
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.02120 -0.09228
|
|
2 2S 0.00000 0.00000 0.00000 -0.12475 1.72343
|
|
3 3S 0.00000 0.00000 0.00000 -0.18138 1.09615
|
|
4 4S 0.00000 0.00000 0.00000 -2.36572 5.38004
|
|
5 5S 0.00000 0.00000 0.00000 -0.96770 0.93837
|
|
6 6PX 0.00000 0.00000 -0.81258 0.00000 0.00000
|
|
7 6PY 0.00000 -0.81258 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.36164 0.45314
|
|
9 7PX 0.00000 0.00000 0.70102 0.00000 0.00000
|
|
10 7PY 0.00000 0.70102 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.03562 -2.91193
|
|
12 8PX 0.00000 0.00000 -0.83922 0.00000 0.00000
|
|
13 8PY 0.00000 -0.83922 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.89847 2.02668
|
|
15 9PX 0.00000 0.00000 0.14355 0.00000 0.00000
|
|
16 9PY 0.00000 0.14355 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.07103 0.31517
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.08544 -0.09363
|
|
19 10D+1 0.00000 0.00000 -0.07180 0.00000 0.00000
|
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20 10D-1 0.00000 -0.07180 0.00000 0.00000 0.00000
|
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21 10D+2 -0.00085 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 1.05558 0.24939
|
|
24 11D+1 0.00000 0.00000 0.86699 0.00000 0.00000
|
|
25 11D-1 0.00000 0.86699 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.53500 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.50323 -1.89046
|
|
29 12D+1 0.00000 0.00000 0.31818 0.00000 0.00000
|
|
30 12D-1 0.00000 0.31818 0.00000 0.00000 0.00000
|
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31 12D+2 0.14947 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.07042 -0.13146
|
|
34 13F+1 0.00000 0.00000 0.02430 0.00000 0.00000
|
|
35 13F-1 0.00000 0.02430 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.07508 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.73219 0.77625
|
|
41 14F+1 0.00000 0.00000 -0.67712 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.67712 0.00000 0.00000 0.00000
|
|
43 14F+2 0.63036 0.00000 0.00000 0.00000 0.00000
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 C 1S 0.00000 0.00000 0.00000 0.17361 0.22196
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48 2S 0.00000 0.00000 0.00000 -0.63961 0.97322
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49 3S 0.00000 0.00000 0.00000 -1.62630 0.87555
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50 4S 0.00000 0.00000 0.00000 2.67844 -4.89846
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51 5S 0.00000 0.00000 0.00000 0.50867 -0.57826
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52 6PX 0.00000 0.00000 0.05952 0.00000 0.00000
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53 6PY 0.00000 0.05952 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 -0.95196 0.77677
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55 7PX 0.00000 0.00000 1.00768 0.00000 0.00000
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56 7PY 0.00000 1.00768 0.00000 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 0.68544 -3.45048
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58 8PX 0.00000 0.00000 -0.02306 0.00000 0.00000
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59 8PY 0.00000 -0.02306 0.00000 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 2.23971 -3.86530
|
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61 9PX 0.00000 0.00000 -0.04195 0.00000 0.00000
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62 9PY 0.00000 -0.04195 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 -0.01960 -0.14201
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64 10D 0 0.00000 0.00000 0.00000 -1.03445 -0.59441
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65 10D+1 0.00000 0.00000 0.95451 0.00000 0.00000
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66 10D-1 0.00000 0.95451 0.00000 0.00000 0.00000
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67 10D+2 0.23497 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 1.49646 -2.73989
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70 11D+1 0.00000 0.00000 -0.08754 0.00000 0.00000
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71 11D-1 0.00000 -0.08754 0.00000 0.00000 0.00000
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72 11D+2 0.27485 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.49512 -1.11104
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75 12D+1 0.00000 0.00000 0.05239 0.00000 0.00000
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76 12D-1 0.00000 0.05239 0.00000 0.00000 0.00000
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77 12D+2 -0.10290 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 -0.53961 -0.98014
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80 13F+1 0.00000 0.00000 0.75803 0.00000 0.00000
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81 13F-1 0.00000 0.75803 0.00000 0.00000 0.00000
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82 13F+2 1.33493 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 0.62253 -0.55227
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87 14F+1 0.00000 0.00000 -0.50976 0.00000 0.00000
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88 14F-1 0.00000 -0.50976 0.00000 0.00000 0.00000
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89 14F+2 -0.38712 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 5.22557 5.22557 5.33543 6.46662 6.46662
|
|
1 1 O 1S 0.00000 0.00000 -0.07995 0.00000 0.00000
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2 2S 0.00000 0.00000 -0.58207 0.00000 0.00000
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3 3S 0.00000 0.00000 -0.16046 0.00000 0.00000
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4 4S 0.00000 0.00000 2.46431 0.00000 0.00000
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5 5S 0.00000 0.00000 0.25650 0.00000 0.00000
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6 6PX 0.00000 0.96809 0.00000 0.00000 0.00000
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7 6PY 0.96809 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 1.05806 0.00000 0.00000
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9 7PX 0.00000 -2.16357 0.00000 0.00000 0.00000
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10 7PY -2.16357 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 -1.41482 0.00000 0.00000
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12 8PX 0.00000 -2.33170 0.00000 0.00000 0.00000
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13 8PY -2.33170 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 -0.22688 0.00000 0.00000
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15 9PX 0.00000 -0.24972 0.00000 0.00000 0.00000
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16 9PY -0.24972 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.08301 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.14893 0.00000 0.00000
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19 10D+1 0.00000 0.07165 0.00000 0.00000 0.00000
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20 10D-1 0.07165 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.63549 0.00000 0.00000
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24 11D+1 0.00000 1.71243 0.00000 0.00000 0.00000
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25 11D-1 1.71243 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.13782 0.00000 0.00000
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29 12D+1 0.00000 1.34521 0.00000 0.00000 0.00000
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30 12D-1 1.34521 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.36348 0.00000 0.00000
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34 13F+1 0.00000 0.20168 0.00000 0.00000 0.00000
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35 13F-1 0.20168 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 1.20635 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 1.20635
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40 14F 0 0.00000 0.00000 -0.60918 0.00000 0.00000
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41 14F+1 0.00000 -1.18448 0.00000 0.00000 0.00000
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42 14F-1 -1.18448 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 -0.60725 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.60725
|
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47 2 C 1S 0.00000 0.00000 0.31222 0.00000 0.00000
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48 2S 0.00000 0.00000 0.20468 0.00000 0.00000
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49 3S 0.00000 0.00000 -1.42631 0.00000 0.00000
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50 4S 0.00000 0.00000 -1.24702 0.00000 0.00000
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|
51 5S 0.00000 0.00000 -0.11753 0.00000 0.00000
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52 6PX 0.00000 -0.25717 0.00000 0.00000 0.00000
|
|
53 6PY -0.25717 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 -0.61184 0.00000 0.00000
|
|
55 7PX 0.00000 3.12191 0.00000 0.00000 0.00000
|
|
56 7PY 3.12191 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 -0.18373 0.00000 0.00000
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|
58 8PX 0.00000 1.06671 0.00000 0.00000 0.00000
|
|
59 8PY 1.06671 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 -0.83034 0.00000 0.00000
|
|
61 9PX 0.00000 0.00963 0.00000 0.00000 0.00000
|
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62 9PY 0.00963 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.08438 0.00000 0.00000
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64 10D 0 0.00000 0.00000 -0.16758 0.00000 0.00000
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65 10D+1 0.00000 0.87907 0.00000 0.00000 0.00000
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|
66 10D-1 0.87907 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.05022 0.00000 0.00000
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70 11D+1 0.00000 2.06606 0.00000 0.00000 0.00000
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71 11D-1 2.06606 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 -0.45792 0.00000 0.00000
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75 12D+1 0.00000 0.17543 0.00000 0.00000 0.00000
|
|
76 12D-1 0.17543 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.52438 0.00000 0.00000
|
|
80 13F+1 0.00000 1.10386 0.00000 0.00000 0.00000
|
|
81 13F-1 1.10386 0.00000 0.00000 0.00000 0.00000
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|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 13F+3 0.00000 0.00000 0.00000 -0.05865 0.00000
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|
85 13F-3 0.00000 0.00000 0.00000 0.00000 -0.05865
|
|
86 14F 0 0.00000 0.00000 -0.31270 0.00000 0.00000
|
|
87 14F+1 0.00000 0.26283 0.00000 0.00000 0.00000
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|
88 14F-1 0.26283 0.00000 0.00000 0.00000 0.00000
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|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.14466 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.14466
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 6.74740 6.74740 7.02659 7.02659 7.10165
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.19832
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.64213
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.79495
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.22240
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.29596
|
|
21 10D+2 0.00000 -0.03223 0.00000 1.21831 0.00000
|
|
22 10D-2 -0.03223 0.00000 1.21831 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.32805
|
|
26 11D+2 0.00000 0.02889 0.00000 -0.91863 0.00000
|
|
27 11D-2 0.02889 0.00000 -0.91863 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.48205
|
|
31 12D+2 0.00000 0.50789 0.00000 0.29766 0.00000
|
|
32 12D-2 0.50789 0.00000 0.29766 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 1.30724
|
|
36 13F+2 0.00000 1.27270 0.00000 0.01886 0.00000
|
|
37 13F-2 1.27270 0.00000 0.01886 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.60247
|
|
43 14F+2 0.00000 -0.86040 0.00000 0.10480 0.00000
|
|
44 14F-2 -0.86040 0.00000 0.10480 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 -0.07576
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.16437
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|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.58028
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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62 9PY 0.00000 0.00000 0.00000 0.00000 0.04295
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 10D-1 0.00000 0.00000 0.00000 0.00000 -0.56793
|
|
67 10D+2 0.00000 0.10440 0.00000 0.02737 0.00000
|
|
68 10D-2 0.10440 0.00000 0.02737 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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71 11D-1 0.00000 0.00000 0.00000 0.00000 0.18462
|
|
72 11D+2 0.00000 -0.50124 0.00000 0.13632 0.00000
|
|
73 11D-2 -0.50124 0.00000 0.13632 0.00000 0.00000
|
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74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.21022
|
|
77 12D+2 0.00000 -0.10172 0.00000 -0.11104 0.00000
|
|
78 12D-2 -0.10172 0.00000 -0.11104 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 -0.62184
|
|
82 13F+2 0.00000 0.19877 0.00000 0.10855 0.00000
|
|
83 13F-2 0.19877 0.00000 0.10855 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.16601
|
|
89 14F+2 0.00000 -0.46207 0.00000 0.06455 0.00000
|
|
90 14F-2 -0.46207 0.00000 0.06455 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 7.10165 7.20739 7.42813 7.42813 7.60678
|
|
1 1 O 1S 0.00000 -0.20424 0.00000 0.00000 0.16738
|
|
2 2S 0.00000 -0.47585 0.00000 0.00000 0.00945
|
|
3 3S 0.00000 0.27946 0.00000 0.00000 -0.64251
|
|
4 4S 0.00000 1.90011 0.00000 0.00000 1.72474
|
|
5 5S 0.00000 0.56086 0.00000 0.00000 0.96179
|
|
6 6PX -0.19832 0.00000 0.00000 -0.28340 0.00000
|
|
7 6PY 0.00000 0.00000 -0.28340 0.00000 0.00000
|
|
8 6PZ 0.00000 0.28986 0.00000 0.00000 0.40464
|
|
9 7PX 0.64213 0.00000 0.00000 0.85023 0.00000
|
|
10 7PY 0.00000 0.00000 0.85023 0.00000 0.00000
|
|
11 7PZ 0.00000 -1.09508 0.00000 0.00000 -0.53547
|
|
12 8PX -0.79495 0.00000 0.00000 2.05186 0.00000
|
|
13 8PY 0.00000 0.00000 2.05186 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.46280 0.00000 0.00000 -1.14442
|
|
15 9PX -0.22240 0.00000 0.00000 0.03937 0.00000
|
|
16 9PY 0.00000 0.00000 0.03937 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.04035 0.00000 0.00000 0.09699
|
|
18 10D 0 0.00000 0.40770 0.00000 0.00000 -1.18268
|
|
19 10D+1 -0.29596 0.00000 0.00000 1.24714 0.00000
|
|
20 10D-1 0.00000 0.00000 1.24714 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.43389 0.00000 0.00000 1.45353
|
|
24 11D+1 -0.32805 0.00000 0.00000 -1.81028 0.00000
|
|
25 11D-1 0.00000 0.00000 -1.81028 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.22284 0.00000 0.00000 -0.05405
|
|
29 12D+1 0.48205 0.00000 0.00000 -0.51450 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.51450 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -1.26769 0.00000 0.00000 -0.38947
|
|
34 13F+1 1.30724 0.00000 0.00000 0.30213 0.00000
|
|
35 13F-1 0.00000 0.00000 0.30213 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.60515 0.00000 0.00000 -0.21027
|
|
41 14F+1 -0.60247 0.00000 0.00000 0.45725 0.00000
|
|
42 14F-1 0.00000 0.00000 0.45725 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.14354 0.00000 0.00000 0.05332
|
|
48 2S 0.00000 -0.32319 0.00000 0.00000 -0.48893
|
|
49 3S 0.00000 -0.41089 0.00000 0.00000 -1.03195
|
|
50 4S 0.00000 -1.33012 0.00000 0.00000 -1.11865
|
|
51 5S 0.00000 -0.16796 0.00000 0.00000 -0.39931
|
|
52 6PX -0.07576 0.00000 0.00000 0.07496 0.00000
|
|
53 6PY 0.00000 0.00000 0.07496 0.00000 0.00000
|
|
54 6PZ 0.00000 -0.57291 0.00000 0.00000 -0.63230
|
|
55 7PX 0.16437 0.00000 0.00000 -1.80165 0.00000
|
|
56 7PY 0.00000 0.00000 -1.80165 0.00000 0.00000
|
|
57 7PZ 0.00000 -0.71070 0.00000 0.00000 -0.26056
|
|
58 8PX 0.58028 0.00000 0.00000 -0.89477 0.00000
|
|
59 8PY 0.00000 0.00000 -0.89477 0.00000 0.00000
|
|
60 8PZ 0.00000 -0.56226 0.00000 0.00000 -0.60068
|
|
61 9PX 0.04295 0.00000 0.00000 0.06139 0.00000
|
|
62 9PY 0.00000 0.00000 0.06139 0.00000 0.00000
|
|
63 9PZ 0.00000 -0.05485 0.00000 0.00000 -0.18106
|
|
64 10D 0 0.00000 -0.71422 0.00000 0.00000 -0.00559
|
|
65 10D+1 -0.56793 0.00000 0.00000 -0.42092 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.42092 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.18236 0.00000 0.00000 0.12483
|
|
70 11D+1 0.18462 0.00000 0.00000 -1.45555 0.00000
|
|
71 11D-1 0.00000 0.00000 -1.45555 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.14598 0.00000 0.00000 -0.17176
|
|
75 12D+1 0.21022 0.00000 0.00000 -0.27972 0.00000
|
|
76 12D-1 0.00000 0.00000 -0.27972 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 -0.19199 0.00000 0.00000 0.34544
|
|
80 13F+1 -0.62184 0.00000 0.00000 -0.34594 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.34594 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.31861 0.00000 0.00000 -0.07498
|
|
87 14F+1 0.16601 0.00000 0.00000 -0.44691 0.00000
|
|
88 14F-1 0.00000 0.00000 -0.44691 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
V V
|
|
Eigenvalues -- 12.52127 15.23053
|
|
1 1 O 1S -0.35168 1.80576
|
|
2 2S -1.35104 7.15488
|
|
3 3S 0.15741 -2.46906
|
|
4 4S 13.43735 3.18452
|
|
5 5S 6.79954 1.10306
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.51085 0.43202
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000
|
|
11 7PZ -2.76161 -3.80308
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000
|
|
14 8PZ -10.18330 1.25556
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000
|
|
17 9PZ -1.66455 0.19428
|
|
18 10D 0 -0.13115 0.40354
|
|
19 10D+1 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 2.12365 0.59101
|
|
24 11D+1 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 3.16349 -1.39773
|
|
29 12D+1 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 -0.11715 -0.39620
|
|
34 13F+1 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000
|
|
40 14F 0 -0.89619 0.57197
|
|
41 14F+1 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000
|
|
47 2 C 1S -2.27640 -0.36298
|
|
48 2S -11.79882 -1.99392
|
|
49 3S 0.77515 1.43432
|
|
50 4S -9.27106 -3.56151
|
|
51 5S -1.74704 -0.61981
|
|
52 6PX 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000
|
|
54 6PZ -0.32820 0.28761
|
|
55 7PX 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000
|
|
57 7PZ -6.80813 -4.80016
|
|
58 8PX 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000
|
|
60 8PZ -1.98418 -2.86231
|
|
61 9PX 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000
|
|
63 9PZ -0.12617 -0.11399
|
|
64 10D 0 -1.09402 -1.00892
|
|
65 10D+1 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000
|
|
69 11D 0 -0.79089 -3.38523
|
|
70 11D+1 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000
|
|
74 12D 0 0.51876 -0.58236
|
|
75 12D+1 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000
|
|
79 13F 0 -0.44372 -1.00084
|
|
80 13F+1 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000
|
|
86 14F 0 0.50174 -0.85907
|
|
87 14F+1 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00091
|
|
2 2S -0.12537 0.28671
|
|
3 3S 0.01035 0.07921 0.02405
|
|
4 4S -0.06756 0.17947 0.05107 0.15436
|
|
5 5S -0.00008 0.00154 0.00073 0.01456 0.00477
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01059 0.02867 0.00931 0.08230 0.02282
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00947 0.03480 0.01143 0.09834 0.02719
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.01876 0.04630 0.01330 0.05260 0.00897
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00256 0.00576 0.00152 0.00062 -0.00094
|
|
18 10D 0 -0.00052 0.00167 0.00041 -0.00200 -0.00104
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00208 0.00368 0.00088 -0.00300 -0.00181
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00378 -0.00825 -0.00220 -0.00148 0.00132
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00048 -0.00109 -0.00028 0.00044 0.00038
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00002 0.00029 0.00009 0.00053 0.00012
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00588 -0.01041 -0.00180 0.01920 0.00319
|
|
48 2S -0.00732 0.00888 -0.00005 -0.06073 -0.01369
|
|
49 3S -0.00136 0.00111 -0.00031 -0.01602 -0.00365
|
|
50 4S 0.00902 -0.02914 -0.00944 -0.03621 0.00161
|
|
51 5S 0.00027 -0.00071 -0.00026 -0.00089 0.00035
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.01880 0.04530 0.01222 -0.00487 -0.01465
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.01878 0.04717 0.01279 -0.00776 -0.01693
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00090 0.00214 0.00073 -0.00168 -0.00298
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00049 -0.00095 -0.00024 0.00001 0.00019
|
|
64 10D 0 -0.00360 0.00885 0.00234 -0.00058 -0.00222
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00162 0.00581 0.00157 -0.00049 -0.00149
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00215 -0.00526 -0.00142 -0.00104 0.00084
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00108 0.00217 0.00055 -0.00081 -0.00073
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00093 -0.00100 -0.00023 0.00091 0.00058
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.09433
|
|
7 6PY 0.00000 0.09433
|
|
8 6PZ 0.00000 0.00000 0.11097
|
|
9 7PX 0.12134 0.00000 0.00000 0.15608
|
|
10 7PY 0.00000 0.12134 0.00000 0.00000 0.15608
|
|
11 7PZ 0.00000 0.00000 0.13228 0.00000 0.00000
|
|
12 8PX 0.07839 0.00000 0.00000 0.10084 0.00000
|
|
13 8PY 0.00000 0.07839 0.00000 0.00000 0.10084
|
|
14 8PZ 0.00000 0.00000 0.04641 0.00000 0.00000
|
|
15 9PX 0.00493 0.00000 0.00000 0.00635 0.00000
|
|
16 9PY 0.00000 0.00493 0.00000 0.00000 0.00635
|
|
17 9PZ 0.00000 0.00000 -0.00400 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00484 0.00000 0.00000
|
|
19 10D+1 -0.00349 0.00000 0.00000 -0.00449 0.00000
|
|
20 10D-1 0.00000 -0.00349 0.00000 0.00000 -0.00449
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00837 0.00000 0.00000
|
|
24 11D+1 -0.00940 0.00000 0.00000 -0.01209 0.00000
|
|
25 11D-1 0.00000 -0.00940 0.00000 0.00000 -0.01209
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00571 0.00000 0.00000
|
|
29 12D+1 -0.00321 0.00000 0.00000 -0.00412 0.00000
|
|
30 12D-1 0.00000 -0.00321 0.00000 0.00000 -0.00412
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00172 0.00000 0.00000
|
|
34 13F+1 0.00184 0.00000 0.00000 0.00237 0.00000
|
|
35 13F-1 0.00000 0.00184 0.00000 0.00000 0.00237
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00062 0.00000 0.00000
|
|
41 14F+1 0.00108 0.00000 0.00000 0.00139 0.00000
|
|
42 14F-1 0.00000 0.00108 0.00000 0.00000 0.00139
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.02546 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.06096 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.01589 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00875 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00183 0.00000 0.00000
|
|
52 6PX 0.04830 0.00000 0.00000 0.06213 0.00000
|
|
53 6PY 0.00000 0.04830 0.00000 0.00000 0.06213
|
|
54 6PZ 0.00000 0.00000 -0.06772 0.00000 0.00000
|
|
55 7PX 0.06043 0.00000 0.00000 0.07774 0.00000
|
|
56 7PY 0.00000 0.06043 0.00000 0.00000 0.07774
|
|
57 7PZ 0.00000 0.00000 -0.07881 0.00000 0.00000
|
|
58 8PX 0.02084 0.00000 0.00000 0.02681 0.00000
|
|
59 8PY 0.00000 0.02084 0.00000 0.00000 0.02681
|
|
60 8PZ 0.00000 0.00000 -0.01480 0.00000 0.00000
|
|
61 9PX -0.00053 0.00000 0.00000 -0.00069 0.00000
|
|
62 9PY 0.00000 -0.00053 0.00000 0.00000 -0.00069
|
|
63 9PZ 0.00000 0.00000 0.00084 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00997 0.00000 0.00000
|
|
65 10D+1 0.00849 0.00000 0.00000 0.01092 0.00000
|
|
66 10D-1 0.00000 0.00849 0.00000 0.00000 0.01092
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.00673 0.00000 0.00000
|
|
70 11D+1 0.01184 0.00000 0.00000 0.01523 0.00000
|
|
71 11D-1 0.00000 0.01184 0.00000 0.00000 0.01523
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00365 0.00000 0.00000
|
|
75 12D+1 -0.00039 0.00000 0.00000 -0.00050 0.00000
|
|
76 12D-1 0.00000 -0.00039 0.00000 0.00000 -0.00050
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00329 0.00000 0.00000
|
|
80 13F+1 0.00264 0.00000 0.00000 0.00340 0.00000
|
|
81 13F-1 0.00000 0.00264 0.00000 0.00000 0.00340
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00273 0.00000 0.00000
|
|
87 14F+1 0.00152 0.00000 0.00000 0.00196 0.00000
|
|
88 14F-1 0.00000 0.00152 0.00000 0.00000 0.00196
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.00487 0.00000 0.00000 -0.00099
|
|
75 12D+1 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
76 12D-1 -0.00025 0.00000 0.00000 -0.00009 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00281 0.00000 0.00000 0.00038
|
|
80 13F+1 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
81 13F-1 0.00169 0.00000 0.00000 0.00058 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.00288 0.00000 0.00000 -0.00065
|
|
87 14F+1 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
88 14F-1 0.00097 0.00000 0.00000 0.00034 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PX 0.00000
|
|
62 9PY 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00001
|
|
64 10D 0 0.00000 0.00000 -0.00012 0.00140
|
|
65 10D+1 -0.00005 0.00000 0.00000 0.00000 0.00076
|
|
66 10D-1 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.00008 0.00093 0.00000
|
|
70 11D+1 -0.00007 0.00000 0.00000 0.00000 0.00107
|
|
71 11D-1 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00005 -0.00060 0.00000
|
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75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00004 0.00041 0.00000
|
|
80 13F+1 -0.00001 0.00000 0.00000 0.00000 0.00024
|
|
81 13F-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00003 -0.00033 0.00000
|
|
87 14F+1 -0.00001 0.00000 0.00000 0.00000 0.00014
|
|
88 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-1 0.00076
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00063
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00149
|
|
71 11D-1 0.00107 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.00040 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
76 12D-1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00028 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
81 13F-1 0.00024 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00022 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
88 14F-1 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-1 0.00149
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00027
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
81 13F-1 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
88 14F-1 0.00019 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00000
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00013
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
81 13F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
88 14F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00007
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00008
|
|
87 14F+1 0.00000 0.00002
|
|
88 14F-1 0.00000 0.00000 0.00002
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00091
|
|
2 2S -0.12537 0.28671
|
|
3 3S 0.01035 0.07921 0.02405
|
|
4 4S -0.06756 0.17947 0.05107 0.15436
|
|
5 5S -0.00008 0.00154 0.00073 0.01456 0.00477
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01059 0.02867 0.00931 0.08230 0.02282
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00947 0.03480 0.01143 0.09834 0.02719
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.01876 0.04630 0.01330 0.05260 0.00897
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00256 0.00576 0.00152 0.00062 -0.00094
|
|
18 10D 0 -0.00052 0.00167 0.00041 -0.00200 -0.00104
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00208 0.00368 0.00088 -0.00300 -0.00181
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00378 -0.00825 -0.00220 -0.00148 0.00132
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00048 -0.00109 -0.00028 0.00044 0.00038
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00002 0.00029 0.00009 0.00053 0.00012
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00588 -0.01041 -0.00180 0.01920 0.00319
|
|
48 2S -0.00732 0.00888 -0.00005 -0.06073 -0.01369
|
|
49 3S -0.00136 0.00111 -0.00031 -0.01602 -0.00365
|
|
50 4S 0.00902 -0.02914 -0.00944 -0.03621 0.00161
|
|
51 5S 0.00027 -0.00071 -0.00026 -0.00089 0.00035
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.01880 0.04530 0.01222 -0.00487 -0.01465
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.01878 0.04717 0.01279 -0.00776 -0.01693
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00090 0.00214 0.00073 -0.00168 -0.00298
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00049 -0.00095 -0.00024 0.00001 0.00019
|
|
64 10D 0 -0.00360 0.00885 0.00234 -0.00058 -0.00222
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00162 0.00581 0.00157 -0.00049 -0.00149
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00215 -0.00526 -0.00142 -0.00104 0.00084
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00108 0.00217 0.00055 -0.00081 -0.00073
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00093 -0.00100 -0.00023 0.00091 0.00058
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.09433
|
|
7 6PY 0.00000 0.09433
|
|
8 6PZ 0.00000 0.00000 0.11097
|
|
9 7PX 0.12134 0.00000 0.00000 0.15608
|
|
10 7PY 0.00000 0.12134 0.00000 0.00000 0.15608
|
|
11 7PZ 0.00000 0.00000 0.13228 0.00000 0.00000
|
|
12 8PX 0.07839 0.00000 0.00000 0.10084 0.00000
|
|
13 8PY 0.00000 0.07839 0.00000 0.00000 0.10084
|
|
14 8PZ 0.00000 0.00000 0.04641 0.00000 0.00000
|
|
15 9PX 0.00493 0.00000 0.00000 0.00635 0.00000
|
|
16 9PY 0.00000 0.00493 0.00000 0.00000 0.00635
|
|
17 9PZ 0.00000 0.00000 -0.00400 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00484 0.00000 0.00000
|
|
19 10D+1 -0.00349 0.00000 0.00000 -0.00449 0.00000
|
|
20 10D-1 0.00000 -0.00349 0.00000 0.00000 -0.00449
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00837 0.00000 0.00000
|
|
24 11D+1 -0.00940 0.00000 0.00000 -0.01209 0.00000
|
|
25 11D-1 0.00000 -0.00940 0.00000 0.00000 -0.01209
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00571 0.00000 0.00000
|
|
29 12D+1 -0.00321 0.00000 0.00000 -0.00412 0.00000
|
|
30 12D-1 0.00000 -0.00321 0.00000 0.00000 -0.00412
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00172 0.00000 0.00000
|
|
34 13F+1 0.00184 0.00000 0.00000 0.00237 0.00000
|
|
35 13F-1 0.00000 0.00184 0.00000 0.00000 0.00237
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00062 0.00000 0.00000
|
|
41 14F+1 0.00108 0.00000 0.00000 0.00139 0.00000
|
|
42 14F-1 0.00000 0.00108 0.00000 0.00000 0.00139
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.02546 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.06096 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.01589 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00875 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00183 0.00000 0.00000
|
|
52 6PX 0.04830 0.00000 0.00000 0.06213 0.00000
|
|
53 6PY 0.00000 0.04830 0.00000 0.00000 0.06213
|
|
54 6PZ 0.00000 0.00000 -0.06772 0.00000 0.00000
|
|
55 7PX 0.06043 0.00000 0.00000 0.07774 0.00000
|
|
56 7PY 0.00000 0.06043 0.00000 0.00000 0.07774
|
|
57 7PZ 0.00000 0.00000 -0.07881 0.00000 0.00000
|
|
58 8PX 0.02084 0.00000 0.00000 0.02681 0.00000
|
|
59 8PY 0.00000 0.02084 0.00000 0.00000 0.02681
|
|
60 8PZ 0.00000 0.00000 -0.01480 0.00000 0.00000
|
|
61 9PX -0.00053 0.00000 0.00000 -0.00069 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00012 0.00000 0.00000 -0.00247 0.00000
|
|
87 14F+1 0.00000 0.00078 0.00000 0.00000 0.00097
|
|
88 14F-1 0.00000 0.00000 0.00078 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 7PY 0.03872
|
|
57 7PZ 0.00000 0.11498
|
|
58 8PX 0.00000 0.00000 0.00460
|
|
59 8PY 0.01335 0.00000 0.00000 0.00460
|
|
60 8PZ 0.00000 0.03231 0.00000 0.00000 0.01182
|
|
61 9PX 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
62 9PY -0.00034 0.00000 0.00000 -0.00012 0.00000
|
|
63 9PZ 0.00000 -0.00072 0.00000 0.00000 -0.00006
|
|
64 10D 0 0.00000 0.01101 0.00000 0.00000 0.00213
|
|
65 10D+1 0.00000 0.00000 0.00188 0.00000 0.00000
|
|
66 10D-1 0.00544 0.00000 0.00000 0.00188 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00736 0.00000 0.00000 0.00142
|
|
70 11D+1 0.00000 0.00000 0.00262 0.00000 0.00000
|
|
71 11D-1 0.00758 0.00000 0.00000 0.00262 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.00487 0.00000 0.00000 -0.00099
|
|
75 12D+1 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
76 12D-1 -0.00025 0.00000 0.00000 -0.00009 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00281 0.00000 0.00000 0.00038
|
|
80 13F+1 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
81 13F-1 0.00169 0.00000 0.00000 0.00058 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.00288 0.00000 0.00000 -0.00065
|
|
87 14F+1 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
88 14F-1 0.00097 0.00000 0.00000 0.00034 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PX 0.00000
|
|
62 9PY 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00001
|
|
64 10D 0 0.00000 0.00000 -0.00012 0.00140
|
|
65 10D+1 -0.00005 0.00000 0.00000 0.00000 0.00076
|
|
66 10D-1 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.00008 0.00093 0.00000
|
|
70 11D+1 -0.00007 0.00000 0.00000 0.00000 0.00107
|
|
71 11D-1 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00005 -0.00060 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00004 0.00041 0.00000
|
|
80 13F+1 -0.00001 0.00000 0.00000 0.00000 0.00024
|
|
81 13F-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00003 -0.00033 0.00000
|
|
87 14F+1 -0.00001 0.00000 0.00000 0.00000 0.00014
|
|
88 14F-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-1 0.00076
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00063
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00149
|
|
71 11D-1 0.00107 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.00040 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
76 12D-1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00028 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
81 13F-1 0.00024 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00022 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
88 14F-1 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-1 0.00149
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00027
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
81 13F-1 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
88 14F-1 0.00019 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00000
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00013
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
81 13F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
88 14F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00007
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00008
|
|
87 14F+1 0.00000 0.00002
|
|
88 14F-1 0.00000 0.00000 0.00002
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.00183
|
|
2 2S -0.02573 0.57343
|
|
3 3S 0.01096 0.11952 0.04809
|
|
4 4S -0.01997 0.29771 0.05345 0.30873
|
|
5 5S -0.00001 0.00144 0.00036 0.02281 0.00954
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 -0.00063 -0.00001 0.00309 0.00045
|
|
48 2S -0.00063 0.00596 -0.00002 -0.06207 -0.01374
|
|
49 3S -0.00002 0.00039 -0.00004 -0.00991 -0.00205
|
|
50 4S 0.00096 -0.02270 -0.00392 -0.04609 0.00245
|
|
51 5S 0.00002 -0.00040 -0.00007 -0.00093 0.00059
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00043 0.01816 0.00214 -0.00172 -0.00161
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00367 0.04951 0.00888 -0.00772 -0.00689
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00014 0.00208 0.00042 -0.00210 -0.00260
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00002 -0.00037 -0.00005 0.00001 0.00017
|
|
64 10D 0 -0.00031 0.00429 0.00090 -0.00012 -0.00005
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00045 0.00597 0.00135 -0.00032 -0.00019
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00022 -0.00313 -0.00053 -0.00069 0.00026
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00030 0.00109 0.00039 -0.00010 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00023 -0.00071 -0.00016 0.00030 0.00002
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.18866
|
|
7 6PY 0.00000 0.18866
|
|
8 6PZ 0.00000 0.00000 0.22194
|
|
9 7PX 0.14565 0.00000 0.00000 0.31216
|
|
10 7PY 0.00000 0.14565 0.00000 0.00000 0.31216
|
|
11 7PZ 0.00000 0.00000 0.15878 0.00000 0.00000
|
|
12 8PX 0.03201 0.00000 0.00000 0.13118 0.00000
|
|
13 8PY 0.00000 0.03201 0.00000 0.00000 0.13118
|
|
14 8PZ 0.00000 0.00000 0.01895 0.00000 0.00000
|
|
15 9PX 0.00048 0.00000 0.00000 0.00264 0.00000
|
|
16 9PY 0.00000 0.00048 0.00000 0.00000 0.00264
|
|
17 9PZ 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 7PY 0.07743
|
|
57 7PZ 0.00000 0.22995
|
|
58 8PX 0.00000 0.00000 0.00921
|
|
59 8PY 0.01801 0.00000 0.00000 0.00921
|
|
60 8PZ 0.00000 0.04359 0.00000 0.00000 0.02363
|
|
61 9PX 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
62 9PY -0.00016 0.00000 0.00000 -0.00015 0.00000
|
|
63 9PZ 0.00000 -0.00033 0.00000 0.00000 -0.00008
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PX 0.00001
|
|
62 9PY 0.00000 0.00001
|
|
63 9PZ 0.00000 0.00000 0.00002
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00279
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00153
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00099 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00113
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-1 0.00153
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00125
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00297
|
|
71 11D-1 0.00113 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.00046 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
76 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-1 0.00297
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00054
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00000
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00026
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00015
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00017
|
|
87 14F+1 0.00000 0.00005
|
|
88 14F-1 0.00000 0.00000 0.00005
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96258 0.98129 0.98129 0.00000
|
|
2 2S 1.02590 0.51295 0.51295 0.00000
|
|
3 3S 0.24168 0.12084 0.12084 0.00000
|
|
4 4S 0.53435 0.26718 0.26718 0.00000
|
|
5 5S 0.01096 0.00548 0.00548 0.00000
|
|
6 6PX 0.38805 0.19402 0.19402 0.00000
|
|
7 6PY 0.38805 0.19402 0.19402 0.00000
|
|
8 6PZ 0.46115 0.23057 0.23057 0.00000
|
|
9 7PX 0.68690 0.34345 0.34345 0.00000
|
|
10 7PY 0.68690 0.34345 0.34345 0.00000
|
|
11 7PZ 0.73093 0.36546 0.36546 0.00000
|
|
12 8PX 0.39536 0.19768 0.19768 0.00000
|
|
13 8PY 0.39536 0.19768 0.19768 0.00000
|
|
14 8PZ 0.15622 0.07811 0.07811 0.00000
|
|
15 9PX 0.01274 0.00637 0.00637 0.00000
|
|
16 9PY 0.01274 0.00637 0.00637 0.00000
|
|
17 9PZ -0.00649 -0.00325 -0.00325 0.00000
|
|
18 10D 0 0.00292 0.00146 0.00146 0.00000
|
|
19 10D+1 0.00145 0.00072 0.00072 0.00000
|
|
20 10D-1 0.00145 0.00072 0.00072 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00805 0.00403 0.00403 0.00000
|
|
24 11D+1 0.01192 0.00596 0.00596 0.00000
|
|
25 11D-1 0.01192 0.00596 0.00596 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00505 0.00253 0.00253 0.00000
|
|
29 12D+1 0.00480 0.00240 0.00240 0.00000
|
|
30 12D-1 0.00480 0.00240 0.00240 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00079 0.00040 0.00040 0.00000
|
|
34 13F+1 0.00079 0.00039 0.00039 0.00000
|
|
35 13F-1 0.00079 0.00039 0.00039 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00044 -0.00022 -0.00022 0.00000
|
|
41 14F+1 0.00111 0.00055 0.00055 0.00000
|
|
42 14F-1 0.00111 0.00055 0.00055 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 1.96647 0.98324 0.98324 0.00000
|
|
48 2S 0.97904 0.48952 0.48952 0.00000
|
|
49 3S 0.21285 0.10643 0.10643 0.00000
|
|
50 4S 0.64376 0.32188 0.32188 0.00000
|
|
51 5S 0.03101 0.01551 0.01551 0.00000
|
|
52 6PX 0.12464 0.06232 0.06232 0.00000
|
|
53 6PY 0.12464 0.06232 0.06232 0.00000
|
|
54 6PZ 0.38988 0.19494 0.19494 0.00000
|
|
55 7PX 0.24562 0.12281 0.12281 0.00000
|
|
56 7PY 0.24562 0.12281 0.12281 0.00000
|
|
57 7PZ 0.53847 0.26924 0.26924 0.00000
|
|
58 8PX 0.07330 0.03665 0.03665 0.00000
|
|
59 8PY 0.07330 0.03665 0.03665 0.00000
|
|
60 8PZ 0.07417 0.03709 0.03709 0.00000
|
|
61 9PX -0.00087 -0.00043 -0.00043 0.00000
|
|
62 9PY -0.00087 -0.00043 -0.00043 0.00000
|
|
63 9PZ -0.00051 -0.00025 -0.00025 0.00000
|
|
64 10D 0 0.01910 0.00955 0.00955 0.00000
|
|
65 10D+1 0.01205 0.00602 0.00602 0.00000
|
|
66 10D-1 0.01205 0.00602 0.00602 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00806 0.00403 0.00403 0.00000
|
|
70 11D+1 0.03465 0.01733 0.01733 0.00000
|
|
71 11D-1 0.03465 0.01733 0.01733 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00125 -0.00062 -0.00062 0.00000
|
|
75 12D+1 -0.00076 -0.00038 -0.00038 0.00000
|
|
76 12D-1 -0.00076 -0.00038 -0.00038 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00295 0.00147 0.00147 0.00000
|
|
80 13F+1 0.00472 0.00236 0.00236 0.00000
|
|
81 13F-1 0.00472 0.00236 0.00236 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00233 0.00117 0.00117 0.00000
|
|
87 14F+1 0.00354 0.00177 0.00177 0.00000
|
|
88 14F-1 0.00354 0.00177 0.00177 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 O 7.484115 0.655738
|
|
2 C 0.655738 5.204408
|
|
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 -0.139854 0.000000
|
|
2 C 0.139854 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 -0.139854 0.000000
|
|
2 C 0.139854 0.000000
|
|
Electronic spatial extent (au): <R**2>= 40.0100
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.2803 Tot= 0.2803
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -10.2269 YY= -10.2269 ZZ= -12.2990
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.6907 YY= 0.6907 ZZ= -1.3814
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2591 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 1.0261 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 1.0261 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -9.1517 YYYY= -9.1517 ZZZZ= -37.3538 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.0506 XXZZ= -7.0608 YYZZ= -7.0608
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.246020865323D+01 E-N=-3.106748071310D+02 KE= 1.125749151629D+02
|
|
Symmetry A1 KE= 1.046401700454D+02
|
|
Symmetry A2 KE=-2.599046660687D-51
|
|
Symmetry B1 KE= 3.967372558745D+00
|
|
Symmetry B2 KE= 3.967372558745D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.668324 29.190645
|
|
2 O -11.363131 16.032988
|
|
3 O -1.521233 2.881651
|
|
4 O -0.804687 2.645219
|
|
5 O -0.639374 1.983686
|
|
6 O -0.639374 1.983686
|
|
7 O -0.555244 1.569582
|
|
8 V 0.069301 0.132011
|
|
9 V 0.070150 0.259351
|
|
10 V 0.070150 0.259351
|
|
11 V 0.087818 0.147193
|
|
12 V 0.153176 0.993057
|
|
13 V 0.153176 0.993057
|
|
14 V 0.185289 0.241844
|
|
15 V 0.198171 0.470591
|
|
16 V 0.198171 0.470591
|
|
17 V 0.268858 0.496953
|
|
18 V 0.296137 0.334398
|
|
19 V 0.296137 0.334398
|
|
20 V 0.392558 0.552363
|
|
21 V 0.414124 0.647746
|
|
22 V 0.414124 0.647746
|
|
23 V 0.500339 0.874498
|
|
24 V 0.507897 1.041442
|
|
25 V 0.507897 1.041442
|
|
26 V 0.670238 1.150276
|
|
27 V 0.724795 0.837170
|
|
28 V 0.724795 0.837170
|
|
29 V 0.789052 1.871091
|
|
30 V 0.841809 1.294577
|
|
31 V 0.841809 1.294577
|
|
32 V 1.006807 2.191710
|
|
33 V 1.047682 1.291483
|
|
34 V 1.047682 1.291483
|
|
35 V 1.072342 1.153884
|
|
36 V 1.072342 1.153884
|
|
37 V 1.087932 1.792912
|
|
38 V 1.087932 1.792912
|
|
39 V 1.219856 1.491954
|
|
40 V 1.219856 1.491954
|
|
41 V 1.252741 1.565457
|
|
42 V 1.275911 1.376038
|
|
43 V 1.275911 1.376038
|
|
44 V 1.381424 2.533797
|
|
45 V 1.489266 2.178387
|
|
46 V 1.489266 2.178387
|
|
47 V 1.535095 3.277662
|
|
48 V 2.142889 2.288476
|
|
49 V 2.142889 2.288476
|
|
50 V 2.178577 2.769400
|
|
51 V 2.178577 2.769400
|
|
52 V 2.322629 3.464148
|
|
53 V 2.322629 3.464148
|
|
54 V 2.359826 4.454513
|
|
55 V 2.436451 2.871415
|
|
56 V 2.571977 3.538329
|
|
57 V 2.571977 3.538329
|
|
58 V 2.581644 2.808639
|
|
59 V 2.581644 2.808639
|
|
60 V 2.673516 4.691096
|
|
61 V 2.966378 4.773770
|
|
62 V 2.966378 4.773770
|
|
63 V 3.394839 4.560881
|
|
64 V 3.394839 4.560881
|
|
65 V 3.419758 3.953340
|
|
66 V 3.419758 3.953340
|
|
67 V 3.482599 4.530133
|
|
68 V 3.623104 4.389001
|
|
69 V 3.623104 4.389001
|
|
70 V 3.742584 4.313057
|
|
71 V 3.742584 4.313057
|
|
72 V 3.985512 7.085726
|
|
73 V 3.985512 7.085726
|
|
74 V 4.023136 6.729059
|
|
75 V 4.377590 7.991305
|
|
76 V 5.225573 8.393144
|
|
77 V 5.225573 8.393144
|
|
78 V 5.335431 10.204498
|
|
79 V 6.466625 7.471904
|
|
80 V 6.466625 7.471904
|
|
81 V 6.747396 7.810357
|
|
82 V 6.747396 7.810357
|
|
83 V 7.026591 9.654344
|
|
84 V 7.026591 9.654344
|
|
85 V 7.101650 8.493226
|
|
86 V 7.101650 8.493226
|
|
87 V 7.207388 9.815921
|
|
88 V 7.428125 10.045943
|
|
89 V 7.428125 10.045943
|
|
90 V 7.606778 11.049916
|
|
91 V 12.521274 29.996366
|
|
92 V 15.230529 39.552209
|
|
Total kinetic energy from orbitals= 1.125749151629D+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 Fri Apr 5 00:09:34 2019, MaxMem= 13421772800 cpu: 6.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1O1\LOOS\05-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114
|
|
\\Version=ES64L-G09RevD.01\State=1-SG\HF=-112.7811037\MP2=-113.1422749
|
|
\MP3=-113.1380396\PUHF=-112.7811037\PMP2-0=-113.1422749\MP4SDQ=-113.14
|
|
71327\CCSD=-113.1445097\CCSD(T)=-113.1621386\RMSD=1.318e-09\PG=C*V [C*
|
|
(C1O1)]\\@
|
|
|
|
|
|
THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD
|
|
FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE
|
|
Job cpu time: 0 days 2 hours 38 minutes 34.3 seconds.
|
|
File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 00:09:34 2019.
|