5525 lines
363 KiB
Plaintext
5525 lines
363 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=O2.inp
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Output=O2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-132624.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 132625.
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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 08:51:17 2019, MaxMem= 13421772800 cpu: 1.7
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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 = 3
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O
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O 1 r
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Variables:
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r 1.20639
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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 16
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AtmWgt= 15.9949146 15.9949146
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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 8.0000000
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Leave Link 101 at Fri Apr 5 08:51:17 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 8 0 0.000000 0.000000 1.206391
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---------------------------------------------------------------------
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Stoichiometry O2(3)
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Framework group D*H[C*(O.O)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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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 0.603195
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2 8 0 0.000000 0.000000 -0.603195
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499
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Leave Link 202 at Fri Apr 5 08:51:17 2019, MaxMem= 13421772800 cpu: 0.3
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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 1.139873997233
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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 1.139873997233
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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 1.139873997233
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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 1.139873997233
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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 1.139873997233
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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 1.139873997233
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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 1.139873997233
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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 1.139873997233
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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 1.139873997233
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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 1.139873997233
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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 1.139873997233
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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 1.139873997233
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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 1.139873997233
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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 1.139873997233
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0.5000000000D+00 0.1000000000D+01
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Atom O2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -1.139873997233
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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 O2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -1.139873997233
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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 O2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.139873997233
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0.1752000000D+01 0.1000000000D+01
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Atom O2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.139873997233
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0.2384000000D+00 0.1000000000D+01
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Atom O2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.139873997233
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0.7376000000D-01 0.1000000000D+01
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Atom O2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -1.139873997233
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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 O2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.139873997233
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0.7156000000D+00 0.1000000000D+01
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Atom O2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.139873997233
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.139873997233
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0.5974000000D-01 0.1000000000D+01
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Atom O2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.139873997233
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0.2314000000D+01 0.1000000000D+01
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Atom O2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.139873997233
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0.6450000000D+00 0.1000000000D+01
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Atom O2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.139873997233
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.139873997233
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0.1428000000D+01 0.1000000000D+01
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Atom O2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.139873997233
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0.5000000000D+00 0.1000000000D+01
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There are 24 symmetry adapted cartesian basis functions of AG symmetry.
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There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 13 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 13 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 5 symmetry adapted cartesian basis functions of AU symmetry.
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There are 24 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 13 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 13 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 19 symmetry adapted basis functions of AG symmetry.
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There are 5 symmetry adapted basis functions of B1G symmetry.
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There are 11 symmetry adapted basis functions of B2G symmetry.
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There are 11 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 19 symmetry adapted basis functions of B1U symmetry.
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There are 11 symmetry adapted basis functions of B2U symmetry.
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There are 11 symmetry adapted basis functions of B3U symmetry.
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92 basis functions, 144 primitive gaussians, 110 cartesian basis functions
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9 alpha electrons 7 beta electrons
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nuclear repulsion energy 28.0732783428 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= 1 SFac= 4.00D+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 08:51:17 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 92 RedAO= T EigKep= 3.39D-04 NBF= 19 5 11 11 5 19 11 11
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NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 11 11 5 19 11 11
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Leave Link 302 at Fri Apr 5 08:51:17 2019, MaxMem= 13421772800 cpu: 4.4
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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 08:51:17 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.97D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -149.608261697733
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
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(PIG)
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Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU)
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(SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU)
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(PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG)
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(PIG) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) (PIU)
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(PIU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PHIG)
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(PHIG) (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (DLTU)
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(DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG)
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(PIG) (PIG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU)
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(PHIU) (PHIU) (PHIG) (PHIG) (SGU) (DLTG) (DLTG)
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(DLTU) (DLTU) (DLTU) (DLTU) (PIU) (PIU) (PIG)
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(PIG) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
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The electronic state of the initial guess is 3-SGG.
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Leave Link 401 at Fri Apr 5 08:51:17 2019, MaxMem= 13421772800 cpu: 4.6
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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=11196471.
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IVT= 58590 IEndB= 58590 NGot= 13421772800 MDV= 13419359273
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LenX= 13419359273 LenY= 13419346732
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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= -149.623136132719
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DIIS: error= 5.17D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -149.623136132719 IErMin= 1 ErrMin= 5.17D-02
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ErrMax= 5.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01
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IDIUse=3 WtCom= 4.83D-01 WtEn= 5.17D-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= 0.273 Goal= None Shift= 0.000
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GapD= 0.273 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=2.42D-03 MaxDP=3.59D-02 OVMax= 6.88D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -149.637933546518 Delta-E= -0.014797413799 Rises=F Damp=T
|
|
DIIS: error= 2.77D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -149.637933546518 IErMin= 2 ErrMin= 2.77D-02
|
|
ErrMax= 2.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-02 BMatP= 1.79D-01
|
|
IDIUse=3 WtCom= 7.23D-01 WtEn= 2.77D-01
|
|
Coeff-Com: -0.990D+00 0.199D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.715D+00 0.172D+01
|
|
Gap= 0.234 Goal= None Shift= 0.000
|
|
RMSDP=2.53D-03 MaxDP=5.02D-02 DE=-1.48D-02 OVMax= 9.13D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -149.649342693030 Delta-E= -0.011409146512 Rises=F Damp=F
|
|
DIIS: error= 1.04D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -149.649342693030 IErMin= 3 ErrMin= 1.04D-02
|
|
ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-03 BMatP= 4.79D-02
|
|
IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01
|
|
Coeff-Com: -0.497D+00 0.944D+00 0.553D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.446D+00 0.847D+00 0.599D+00
|
|
Gap= 0.244 Goal= None Shift= 0.000
|
|
RMSDP=2.12D-03 MaxDP=4.42D-02 DE=-1.14D-02 OVMax= 5.82D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -149.654741497715 Delta-E= -0.005398804685 Rises=F Damp=F
|
|
DIIS: error= 2.46D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -149.654741497715 IErMin= 4 ErrMin= 2.46D-03
|
|
ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 3.62D-03
|
|
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02
|
|
Coeff-Com: -0.186D+00 0.348D+00 0.946D-01 0.743D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.181D+00 0.339D+00 0.923D-01 0.750D+00
|
|
Gap= 0.241 Goal= None Shift= 0.000
|
|
RMSDP=1.47D-04 MaxDP=2.22D-03 DE=-5.40D-03 OVMax= 5.00D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -149.654876522393 Delta-E= -0.000135024678 Rises=F Damp=F
|
|
DIIS: error= 1.24D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -149.654876522393 IErMin= 5 ErrMin= 1.24D-03
|
|
ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 1.56D-04
|
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02
|
|
Coeff-Com: -0.339D-01 0.645D-01-0.551D-01-0.184D+00 0.121D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.334D-01 0.637D-01-0.544D-01-0.181D+00 0.121D+01
|
|
Gap= 0.241 Goal= None Shift= 0.000
|
|
RMSDP=1.55D-04 MaxDP=3.24D-03 DE=-1.35D-04 OVMax= 5.36D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -149.654929975016 Delta-E= -0.000053452623 Rises=F Damp=F
|
|
DIIS: error= 2.11D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -149.654929975016 IErMin= 6 ErrMin= 2.11D-04
|
|
ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 3.75D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03
|
|
Coeff-Com: 0.443D-03-0.275D-03-0.119D-01-0.533D-01-0.188D-01 0.108D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.442D-03-0.274D-03-0.119D-01-0.532D-01-0.187D-01 0.108D+01
|
|
Gap= 0.241 Goal= None Shift= 0.000
|
|
RMSDP=5.27D-05 MaxDP=1.12D-03 DE=-5.35D-05 OVMax= 1.58D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -149.654932585189 Delta-E= -0.000002610174 Rises=F Damp=F
|
|
DIIS: error= 1.64D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -149.654932585189 IErMin= 7 ErrMin= 1.64D-05
|
|
ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-09 BMatP= 1.55D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.618D-04-0.115D-03 0.200D-02 0.802D-02-0.511D-01 0.111D+00
|
|
Coeff-Com: 0.930D+00
|
|
Coeff: 0.618D-04-0.115D-03 0.200D-02 0.802D-02-0.511D-01 0.111D+00
|
|
Coeff: 0.930D+00
|
|
Gap= 0.241 Goal= None Shift= 0.000
|
|
RMSDP=3.58D-06 MaxDP=7.48D-05 DE=-2.61D-06 OVMax= 8.11D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -149.654932595341 Delta-E= -0.000000010152 Rises=F Damp=F
|
|
DIIS: error= 2.82D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -149.654932595341 IErMin= 8 ErrMin= 2.82D-06
|
|
ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 9.29D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.171D-04-0.456D-04 0.295D-04-0.212D-03 0.834D-02-0.429D-01
|
|
Coeff-Com: -0.633D-01 0.110D+01
|
|
Coeff: 0.171D-04-0.456D-04 0.295D-04-0.212D-03 0.834D-02-0.429D-01
|
|
Coeff: -0.633D-01 0.110D+01
|
|
Gap= 0.241 Goal= None Shift= 0.000
|
|
RMSDP=2.89D-07 MaxDP=4.56D-06 DE=-1.02D-08 OVMax= 5.47D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -149.654932595501 Delta-E= -0.000000000160 Rises=F Damp=F
|
|
DIIS: error= 4.00D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -149.654932595501 IErMin= 9 ErrMin= 4.00D-07
|
|
ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 1.51D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.116D-04 0.227D-04-0.163D-04-0.665D-04 0.304D-04 0.204D-02
|
|
Coeff-Com: -0.117D-01-0.127D+00 0.114D+01
|
|
Coeff: -0.116D-04 0.227D-04-0.163D-04-0.665D-04 0.304D-04 0.204D-02
|
|
Coeff: -0.117D-01-0.127D+00 0.114D+01
|
|
Gap= 0.241 Goal= None Shift= 0.000
|
|
RMSDP=5.21D-08 MaxDP=1.04D-06 DE=-1.60D-10 OVMax= 1.37D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -149.654932595504 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 8.45D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -149.654932595504 IErMin=10 ErrMin= 8.45D-08
|
|
ErrMax= 8.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-13 BMatP= 2.24D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.296D-06-0.339D-06-0.186D-05 0.585D-05-0.166D-03 0.449D-03
|
|
Coeff-Com: 0.169D-02-0.341D-02-0.100D+00 0.110D+01
|
|
Coeff: 0.296D-06-0.339D-06-0.186D-05 0.585D-05-0.166D-03 0.449D-03
|
|
Coeff: 0.169D-02-0.341D-02-0.100D+00 0.110D+01
|
|
Gap= 0.241 Goal= None Shift= 0.000
|
|
RMSDP=1.55D-08 MaxDP=3.32D-07 DE=-3.01D-12 OVMax= 4.93D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -149.654932595504 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 3.28D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -149.654932595504 IErMin=11 ErrMin= 3.28D-09
|
|
ErrMax= 3.28D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-16 BMatP= 1.97D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.939D-07 0.143D-06 0.199D-06-0.136D-05 0.214D-04-0.560D-04
|
|
Coeff-Com: -0.967D-04 0.133D-02-0.146D-02-0.105D+00 0.111D+01
|
|
Coeff: -0.939D-07 0.143D-06 0.199D-06-0.136D-05 0.214D-04-0.560D-04
|
|
Coeff: -0.967D-04 0.133D-02-0.146D-02-0.105D+00 0.111D+01
|
|
Gap= 0.241 Goal= None Shift= 0.000
|
|
RMSDP=6.02D-10 MaxDP=1.26D-08 DE=-2.27D-13 OVMax= 1.78D-08
|
|
|
|
SCF Done: E(ROHF) = -149.654932596 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.60D-09 -V/T= 2.0021
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.493450397355D+02 PE=-4.109995725676D+02 EE= 8.392632189386D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Fri Apr 5 08:51:18 2019, MaxMem= 13421772800 cpu: 20.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 5.97D-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 1.09D-04
|
|
Largest core mixing into a valence orbital is 1.92D-05
|
|
Largest valence mixing into a core orbital is 1.33D-04
|
|
Largest core mixing into a valence orbital is 4.32D-05
|
|
Range of M.O.s used for correlation: 3 92
|
|
NBasis= 92 NAE= 9 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 90 NOA= 7 NOB= 5 NVA= 83 NVB= 85
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.17265899D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.17464079D+02
|
|
|
|
Singles contribution to E2= -0.1372629619D-01
|
|
Leave Link 801 at Fri Apr 5 08:51:19 2019, MaxMem= 13421772800 cpu: 7.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 13421365732
|
|
LASXX= 305061 LTotXX= 305061 LenRXX= 624239
|
|
LTotAB= 319178 MaxLAS= 2125620 LenRXY= 0
|
|
NonZer= 929300 LenScr= 1966080 LnRSAI= 2125620
|
|
LnScr1= 3670016 LExtra= 0 Total= 8385955
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(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= 4 MOrb= 5 LenV= 13421365732
|
|
LASXX= 222501 LTotXX= 222501 LenRXX= 420089
|
|
LTotAB= 197588 MaxLAS= 1518300 LenRXY= 0
|
|
NonZer= 642590 LenScr= 1441792 LnRSAI= 1518300
|
|
LnScr1= 2883584 LExtra= 0 Total= 6263765
|
|
MaxDsk= -1 SrtSym= T 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 = 0.1271682141D-01 E2= -0.6220113368D-01
|
|
alpha-beta T2 = 0.8034849869D-01 E2= -0.3324734770D+00
|
|
beta-beta T2 = 0.3029002273D-01 E2= -0.7507906235D-01
|
|
ANorm= 0.1063571754D+01
|
|
E2 = -0.4834799692D+00 EUMP2 = -0.15013841256470D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.14965493260D+03 E(PMP2)= -0.15013841256D+03
|
|
Leave Link 804 at Fri Apr 5 08:51:20 2019, MaxMem= 13421772800 cpu: 17.9
|
|
(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=11107983.
|
|
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= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
MP4(R+Q)= -0.15107176D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0142088D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4730944689
|
|
E3= 0.25350929D-01 EROMP3= -0.15011306164D+03
|
|
E4(SDQ)= -0.11653035D-01 ROMP4(SDQ)= -0.15012471467D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.47284886 E(Corr)= -150.12778145
|
|
NORM(A)= 0.10597199D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 5.1484751D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4656223400
|
|
DE(Corr)= -0.44748020 E(CORR)= -150.10241279 Delta= 2.54D-02
|
|
NORM(A)= 0.10567181D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.4796361D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4670989178
|
|
DE(Corr)= -0.45324182 E(CORR)= -150.10817442 Delta=-5.76D-03
|
|
NORM(A)= 0.10572004D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.7876519D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4651040973
|
|
DE(Corr)= -0.45902976 E(CORR)= -150.11396235 Delta=-5.79D-03
|
|
NORM(A)= 0.10577952D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.2941436D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4655200447
|
|
DE(Corr)= -0.46575191 E(CORR)= -150.12068451 Delta=-6.72D-03
|
|
NORM(A)= 0.10580725D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.4370169D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4655127265
|
|
DE(Corr)= -0.46561791 E(CORR)= -150.12055051 Delta= 1.34D-04
|
|
NORM(A)= 0.10580643D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 7.2499102D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4654996557
|
|
DE(Corr)= -0.46550311 E(CORR)= -150.12043570 Delta= 1.15D-04
|
|
NORM(A)= 0.10580630D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.6274250D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4655040484
|
|
DE(Corr)= -0.46550554 E(CORR)= -150.12043813 Delta=-2.43D-06
|
|
NORM(A)= 0.10580632D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 7.7679913D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4655038661
|
|
DE(Corr)= -0.46550313 E(CORR)= -150.12043572 Delta= 2.41D-06
|
|
NORM(A)= 0.10580632D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.9494225D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4655035804
|
|
DE(Corr)= -0.46550346 E(CORR)= -150.12043606 Delta=-3.34D-07
|
|
NORM(A)= 0.10580630D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 6.0717177D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4655035257
|
|
DE(Corr)= -0.46550350 E(CORR)= -150.12043610 Delta=-4.15D-08
|
|
NORM(A)= 0.10580630D+01
|
|
CI/CC converged in 11 iterations to DelEn=-4.15D-08 Conv= 1.00D-07 ErrA1= 6.07D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.14D-02
|
|
Time for triples= 15869.36 seconds.
|
|
T4(CCSD)= -0.20124790D-01
|
|
T5(CCSD)= -0.68098683D-04
|
|
CCSD(T)= -0.15014062899D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 09:03:10 2019, MaxMem= 13421772800 cpu: 16385.2
|
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
|
|
(SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU)
|
|
(PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG)
|
|
(PIG) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) (PIU)
|
|
(PIU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (PHIG)
|
|
(PHIG) (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (DLTU)
|
|
(DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG)
|
|
(PIG) (PIG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU)
|
|
(PHIU) (PHIU) (PHIG) (PHIG) (SGU) (DLTG) (DLTG)
|
|
(DLTU) (DLTU) (DLTU) (DLTU) (PIU) (PIU) (PIG)
|
|
(PIG) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
|
|
The electronic state is 3-SGG.
|
|
Alpha occ. eigenvalues -- -20.75416 -20.75355 -1.70738 -1.19027 -0.82280
|
|
Alpha occ. eigenvalues -- -0.82280 -0.76994 -0.53214 -0.53214
|
|
Alpha virt. eigenvalues -- 0.09877 0.14128 0.15102 0.15102 0.19939
|
|
Alpha virt. eigenvalues -- 0.19939 0.20300 0.32204 0.48272 0.56513
|
|
Alpha virt. eigenvalues -- 0.56513 0.66620 0.75078 0.75078 0.78995
|
|
Alpha virt. eigenvalues -- 0.78995 0.80167 0.80167 0.85094 0.87625
|
|
Alpha virt. eigenvalues -- 0.87625 0.96375 0.98828 1.14405 1.14405
|
|
Alpha virt. eigenvalues -- 1.56109 1.83974 1.83974 1.86232 1.86232
|
|
Alpha virt. eigenvalues -- 1.89523 1.89523 2.15099 2.15099 2.17829
|
|
Alpha virt. eigenvalues -- 2.19202 2.19202 2.24758 2.24758 2.30657
|
|
Alpha virt. eigenvalues -- 2.30657 2.33452 2.65628 2.68193 2.68193
|
|
Alpha virt. eigenvalues -- 2.82505 2.82505 2.88879 3.07973 3.07973
|
|
Alpha virt. eigenvalues -- 3.48945 4.06989 4.06989 4.39438 4.91043
|
|
Alpha virt. eigenvalues -- 4.91043 5.92691 5.92691 5.99679 6.06529
|
|
Alpha virt. eigenvalues -- 6.06529 6.19555 6.28526 6.28526 6.47738
|
|
Alpha virt. eigenvalues -- 6.47738 6.79873 6.84109 6.84109 6.91975
|
|
Alpha virt. eigenvalues -- 6.91975 6.99998 6.99998 7.16264 7.16264
|
|
Alpha virt. eigenvalues -- 7.43938 7.43938 7.76066 7.76066 7.96115
|
|
Alpha virt. eigenvalues -- 8.28534 12.62097 14.37362
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -20.75416 -20.75355 -1.70738 -1.19027 -0.82280
|
|
1 1 O 1S 0.69090 0.69073 -0.14660 -0.15411 -0.05035
|
|
2 2S -0.00605 -0.00759 0.35417 0.39556 0.13366
|
|
3 3S 0.03032 0.03085 0.09693 0.11497 0.04239
|
|
4 4S 0.00156 0.00011 0.15562 0.38127 0.19505
|
|
5 5S -0.00007 -0.00213 -0.00090 0.04087 0.02241
|
|
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 -0.00154 -0.00161 -0.08459 0.08387 0.25389
|
|
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 0.00063 0.00315 -0.10703 0.09231 0.31922
|
|
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 -0.00104 0.00084 -0.02342 -0.01039 0.16892
|
|
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 -0.00011 0.00043 0.00307 -0.00453 0.00112
|
|
18 10D 0 0.00018 -0.00001 0.00997 -0.00427 -0.01249
|
|
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 -0.00007 -0.00161 0.02090 -0.00500 -0.02451
|
|
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 0.00079 -0.00012 0.00180 0.01002 -0.01347
|
|
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 0.00009 0.00015 -0.00605 0.00013 0.00672
|
|
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 -0.00016 0.00039 -0.00257 -0.00014 0.00139
|
|
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 O 1S 0.69090 -0.69073 -0.14660 0.15411 -0.05035
|
|
48 2S -0.00605 0.00759 0.35417 -0.39556 0.13366
|
|
49 3S 0.03032 -0.03085 0.09693 -0.11497 0.04239
|
|
50 4S 0.00156 -0.00011 0.15562 -0.38127 0.19505
|
|
51 5S -0.00007 0.00213 -0.00090 -0.04087 0.02241
|
|
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 0.00154 -0.00161 0.08459 0.08387 -0.25389
|
|
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 -0.00063 0.00315 0.10703 0.09231 -0.31922
|
|
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 0.00104 0.00084 0.02342 -0.01039 -0.16892
|
|
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 0.00011 0.00043 -0.00307 -0.00453 -0.00112
|
|
64 10D 0 0.00018 0.00001 0.00997 0.00427 -0.01249
|
|
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 -0.00007 0.00161 0.02090 0.00500 -0.02451
|
|
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 0.00079 0.00012 0.00180 -0.01002 -0.01347
|
|
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 -0.00009 0.00015 0.00605 0.00013 -0.00672
|
|
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 0.00016 0.00039 0.00257 -0.00014 -0.00139
|
|
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
|
|
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V
|
|
Eigenvalues -- -0.82280 -0.76994 -0.53214 -0.53214 0.09877
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02613
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.02762
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00518
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.40673
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 7.44629
|
|
6 6PX 0.00000 0.24828 0.30050 0.00000 0.00000
|
|
7 6PY 0.24828 0.00000 0.00000 0.30050 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00401
|
|
9 7PX 0.00000 0.32108 0.38281 0.00000 0.00000
|
|
10 7PY 0.32108 0.00000 0.00000 0.38281 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.05343
|
|
12 8PX 0.00000 0.18890 0.30316 0.00000 0.00000
|
|
13 8PY 0.18890 0.00000 0.00000 0.30316 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -1.21732
|
|
15 9PX 0.00000 0.00569 0.03227 0.00000 0.00000
|
|
16 9PY 0.00569 0.00000 0.00000 0.03227 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -2.57805
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00341
|
|
19 10D+1 0.00000 -0.00968 0.00209 0.00000 0.00000
|
|
20 10D-1 -0.00968 0.00000 0.00000 0.00209 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 0.03573
|
|
24 11D+1 0.00000 -0.02797 0.01102 0.00000 0.00000
|
|
25 11D-1 -0.02797 0.00000 0.00000 0.01102 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 0.32639
|
|
29 12D+1 0.00000 -0.00604 -0.00785 0.00000 0.00000
|
|
30 12D-1 -0.00604 0.00000 0.00000 -0.00785 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 -0.00053
|
|
34 13F+1 0.00000 0.00587 -0.00202 0.00000 0.00000
|
|
35 13F-1 0.00587 0.00000 0.00000 -0.00202 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 -0.02889
|
|
41 14F+1 0.00000 0.00363 -0.00322 0.00000 0.00000
|
|
42 14F-1 0.00363 0.00000 0.00000 -0.00322 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.02613
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.02762
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.00518
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -1.40673
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 -7.44629
|
|
52 6PX 0.00000 0.24828 -0.30050 0.00000 0.00000
|
|
53 6PY 0.24828 0.00000 0.00000 -0.30050 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00401
|
|
55 7PX 0.00000 0.32108 -0.38281 0.00000 0.00000
|
|
56 7PY 0.32108 0.00000 0.00000 -0.38281 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.05343
|
|
58 8PX 0.00000 0.18890 -0.30316 0.00000 0.00000
|
|
59 8PY 0.18890 0.00000 0.00000 -0.30316 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 -1.21732
|
|
61 9PX 0.00000 0.00569 -0.03227 0.00000 0.00000
|
|
62 9PY 0.00569 0.00000 0.00000 -0.03227 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 -2.57805
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00341
|
|
65 10D+1 0.00000 0.00968 0.00209 0.00000 0.00000
|
|
66 10D-1 0.00968 0.00000 0.00000 0.00209 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 -0.03573
|
|
70 11D+1 0.00000 0.02797 0.01102 0.00000 0.00000
|
|
71 11D-1 0.02797 0.00000 0.00000 0.01102 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 -0.32639
|
|
75 12D+1 0.00000 0.00604 -0.00785 0.00000 0.00000
|
|
76 12D-1 0.00604 0.00000 0.00000 -0.00785 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 -0.00053
|
|
80 13F+1 0.00000 0.00587 0.00202 0.00000 0.00000
|
|
81 13F-1 0.00587 0.00000 0.00000 0.00202 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 -0.02889
|
|
87 14F+1 0.00000 0.00363 0.00322 0.00000 0.00000
|
|
88 14F-1 0.00363 0.00000 0.00000 0.00322 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
|
|
11 12 13 14 15
|
|
(SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.14128 0.15102 0.15102 0.19939 0.19939
|
|
1 1 O 1S 0.03182 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.08272 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.03640 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.60201 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.96603 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.06494 -0.05155 0.00000
|
|
7 6PY 0.00000 -0.06494 0.00000 0.00000 -0.05155
|
|
8 6PZ -0.05131 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.04000 -0.03942 0.00000
|
|
10 7PY 0.00000 -0.04000 0.00000 0.00000 -0.03942
|
|
11 7PZ 0.01123 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.24659 -0.03971 0.00000
|
|
13 8PY 0.00000 -0.24659 0.00000 0.00000 -0.03971
|
|
14 8PZ -0.31145 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.63026 2.14435 0.00000
|
|
16 9PY 0.00000 0.63026 0.00000 0.00000 2.14435
|
|
17 9PZ 0.78013 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00431 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00262 -0.00280 0.00000
|
|
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16 17 18 19 20
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(SGG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
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Eigenvalues -- 0.20300 0.32204 0.48272 0.56513 0.56513
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1 1 O 1S -0.01957 0.04169 -0.06087 0.00000 0.00000
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3 3S 0.03279 -0.09159 0.02712 0.00000 0.00000
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4 4S 0.83291 3.02571 1.96728 0.00000 0.00000
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5 5S -0.38588 15.09314 5.84462 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 O 1S -0.01957 -0.04169 0.06087 0.00000 0.00000
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49 3S 0.03279 0.09159 -0.02712 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 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.59300
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81 13F-1 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 0.00629
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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
|
|
(SGG)--V (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
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|
Eigenvalues -- 0.66620 0.75078 0.75078 0.78995 0.78995
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1 1 O 1S 0.04005 0.00000 0.00000 0.00000 0.00000
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2 2S 0.01461 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00318 0.00000 0.00000 0.00000 0.00000
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4 4S 1.52816 0.00000 0.00000 0.00000 0.00000
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5 5S -0.61466 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 -0.02940 0.00000 0.00000
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7 6PY 0.00000 -0.02940 0.00000 0.00000 0.00000
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8 6PZ 0.06320 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 -0.10774 0.00000 0.00000
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10 7PY 0.00000 -0.10774 0.00000 0.00000 0.00000
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11 7PZ -0.06004 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.64479 0.00000 0.00000
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13 8PY 0.00000 0.64479 0.00000 0.00000 0.00000
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14 8PZ 0.43185 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 -0.23152 0.00000 0.00000
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16 9PY 0.00000 -0.23152 0.00000 0.00000 0.00000
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17 9PZ 1.16061 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.03290 0.00000 0.00000
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20 10D-1 0.00000 0.03290 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.02781
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22 10D-2 0.00000 0.00000 0.00000 0.02781 0.00000
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23 11D 0 0.01431 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 -0.06947 0.00000 0.00000
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25 11D-1 0.00000 -0.06947 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.08709
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27 11D-2 0.00000 0.00000 0.00000 -0.08709 0.00000
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28 12D 0 -1.38606 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.82222 0.00000 0.00000
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30 12D-1 0.00000 0.82222 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 1.20354
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32 12D-2 0.00000 0.00000 0.00000 1.20354 0.00000
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33 13F 0 -0.00939 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00209 0.00000 0.00000
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35 13F-1 0.00000 0.00209 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.01469
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37 13F-2 0.00000 0.00000 0.00000 0.01469 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 0.15445 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 -0.04597 0.00000 0.00000
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42 14F-1 0.00000 -0.04597 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.08621
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44 14F-2 0.00000 0.00000 0.00000 -0.08621 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 O 1S 0.04005 0.00000 0.00000 0.00000 0.00000
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48 2S 0.01461 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00318 0.00000 0.00000 0.00000 0.00000
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50 4S 1.52816 0.00000 0.00000 0.00000 0.00000
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51 5S -0.61466 0.00000 0.00000 0.00000 0.00000
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52 6PX 0.00000 0.00000 -0.02940 0.00000 0.00000
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53 6PY 0.00000 -0.02940 0.00000 0.00000 0.00000
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54 6PZ -0.06320 0.00000 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.00000 -0.10774 0.00000 0.00000
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56 7PY 0.00000 -0.10774 0.00000 0.00000 0.00000
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57 7PZ 0.06004 0.00000 0.00000 0.00000 0.00000
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58 8PX 0.00000 0.00000 0.64479 0.00000 0.00000
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59 8PY 0.00000 0.64479 0.00000 0.00000 0.00000
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60 8PZ -0.43185 0.00000 0.00000 0.00000 0.00000
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61 9PX 0.00000 0.00000 -0.23152 0.00000 0.00000
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62 9PY 0.00000 -0.23152 0.00000 0.00000 0.00000
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63 9PZ -1.16061 0.00000 0.00000 0.00000 0.00000
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64 10D 0 -0.02254 0.00000 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.00000 -0.03290 0.00000 0.00000
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66 10D-1 0.00000 -0.03290 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 -0.02781
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68 10D-2 0.00000 0.00000 0.00000 -0.02781 0.00000
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69 11D 0 0.01431 0.00000 0.00000 0.00000 0.00000
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70 11D+1 0.00000 0.00000 0.06947 0.00000 0.00000
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71 11D-1 0.00000 0.06947 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.08709
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73 11D-2 0.00000 0.00000 0.00000 0.08709 0.00000
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74 12D 0 -1.38606 0.00000 0.00000 0.00000 0.00000
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75 12D+1 0.00000 0.00000 -0.82222 0.00000 0.00000
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76 12D-1 0.00000 -0.82222 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 -1.20354
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78 12D-2 0.00000 0.00000 0.00000 -1.20354 0.00000
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79 13F 0 0.00939 0.00000 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.00000 0.00209 0.00000 0.00000
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81 13F-1 0.00000 0.00209 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.01469
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83 13F-2 0.00000 0.00000 0.00000 0.01469 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 -0.15445 0.00000 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.00000 -0.04597 0.00000 0.00000
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88 14F-1 0.00000 -0.04597 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 -0.08621
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90 14F-2 0.00000 0.00000 0.00000 -0.08621 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
|
|
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.80167 0.80167 0.85094 0.87625 0.87625
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|
1 1 O 1S 0.00000 0.00000 -0.08767 0.00000 0.00000
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2 2S 0.00000 0.00000 0.01817 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00670 0.00000 0.00000
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4 4S 0.00000 0.00000 8.00063 0.00000 0.00000
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5 5S 0.00000 0.00000 10.34236 0.00000 0.00000
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6 6PX 0.00000 -0.12167 0.00000 0.00000 -0.17808
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7 6PY -0.12167 0.00000 0.00000 -0.17808 0.00000
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8 6PZ 0.00000 0.00000 -0.09548 0.00000 0.00000
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9 7PX 0.00000 -0.27780 0.00000 0.00000 -0.55025
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10 7PY -0.27780 0.00000 0.00000 -0.55025 0.00000
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11 7PZ 0.00000 0.00000 -0.31925 0.00000 0.00000
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12 8PX 0.00000 -2.05366 0.00000 0.00000 0.78361
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13 8PY -2.05366 0.00000 0.00000 0.78361 0.00000
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14 8PZ 0.00000 0.00000 -5.99682 0.00000 0.00000
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15 9PX 0.00000 -1.24126 0.00000 0.00000 -0.30321
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16 9PY -1.24126 0.00000 0.00000 -0.30321 0.00000
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17 9PZ 0.00000 0.00000 -2.24908 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00250 0.00000 0.00000
|
|
19 10D+1 0.00000 0.01568 0.00000 0.00000 -0.00599
|
|
20 10D-1 0.01568 0.00000 0.00000 -0.00599 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 0.05005 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.00512 0.00000 0.00000 0.04855
|
|
25 11D-1 -0.00512 0.00000 0.00000 0.04855 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 2.22840 0.00000 0.00000
|
|
29 12D+1 0.00000 2.25979 0.00000 0.00000 -0.25000
|
|
30 12D-1 2.25979 0.00000 0.00000 -0.25000 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 0.01268 0.00000 0.00000
|
|
34 13F+1 0.00000 0.02412 0.00000 0.00000 0.00527
|
|
35 13F-1 0.02412 0.00000 0.00000 0.00527 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 -0.13717 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.19094 0.00000 0.00000 -0.03247
|
|
42 14F-1 -0.19094 0.00000 0.00000 -0.03247 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 O 1S 0.00000 0.00000 0.08767 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.01817 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.00670 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -8.00063 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -10.34236 0.00000 0.00000
|
|
52 6PX 0.00000 0.12167 0.00000 0.00000 -0.17808
|
|
53 6PY 0.12167 0.00000 0.00000 -0.17808 0.00000
|
|
54 6PZ 0.00000 0.00000 -0.09548 0.00000 0.00000
|
|
55 7PX 0.00000 0.27780 0.00000 0.00000 -0.55025
|
|
56 7PY 0.27780 0.00000 0.00000 -0.55025 0.00000
|
|
57 7PZ 0.00000 0.00000 -0.31925 0.00000 0.00000
|
|
58 8PX 0.00000 2.05366 0.00000 0.00000 0.78361
|
|
59 8PY 2.05366 0.00000 0.00000 0.78361 0.00000
|
|
60 8PZ 0.00000 0.00000 -5.99682 0.00000 0.00000
|
|
61 9PX 0.00000 1.24126 0.00000 0.00000 -0.30321
|
|
62 9PY 1.24126 0.00000 0.00000 -0.30321 0.00000
|
|
63 9PZ 0.00000 0.00000 -2.24908 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00250 0.00000 0.00000
|
|
65 10D+1 0.00000 0.01568 0.00000 0.00000 0.00599
|
|
66 10D-1 0.01568 0.00000 0.00000 0.00599 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 -0.05005 0.00000 0.00000
|
|
70 11D+1 0.00000 -0.00512 0.00000 0.00000 -0.04855
|
|
71 11D-1 -0.00512 0.00000 0.00000 -0.04855 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 -2.22840 0.00000 0.00000
|
|
75 12D+1 0.00000 2.25979 0.00000 0.00000 0.25000
|
|
76 12D-1 2.25979 0.00000 0.00000 0.25000 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 0.01268 0.00000 0.00000
|
|
80 13F+1 0.00000 -0.02412 0.00000 0.00000 0.00527
|
|
81 13F-1 -0.02412 0.00000 0.00000 0.00527 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 -0.13717 0.00000 0.00000
|
|
87 14F+1 0.00000 0.19094 0.00000 0.00000 -0.03247
|
|
88 14F-1 0.19094 0.00000 0.00000 -0.03247 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
|
|
31 32 33 34 35
|
|
(SGG)--V (SGU)--V (PIG)--V (PIG)--V (SGG)--V
|
|
Eigenvalues -- 0.96375 0.98828 1.14405 1.14405 1.56109
|
|
1 1 O 1S 0.07179 -0.03306 0.00000 0.00000 0.01463
|
|
2 2S -0.19793 -0.09531 0.00000 0.00000 -0.60797
|
|
3 3S -0.03240 -0.09293 0.00000 0.00000 -0.15079
|
|
4 4S 2.00537 8.07121 0.00000 0.00000 -0.29572
|
|
5 5S -0.96248 11.23614 0.00000 0.00000 0.23218
|
|
6 6PX 0.00000 0.00000 0.00000 -0.12597 0.00000
|
|
7 6PY 0.00000 0.00000 -0.12597 0.00000 0.00000
|
|
8 6PZ -0.10063 0.26829 0.00000 0.00000 0.05964
|
|
9 7PX 0.00000 0.00000 0.00000 -0.40515 0.00000
|
|
10 7PY 0.00000 0.00000 -0.40515 0.00000 0.00000
|
|
11 7PZ -0.72154 0.08444 0.00000 0.00000 0.24988
|
|
12 8PX 0.00000 0.00000 0.00000 5.77508 0.00000
|
|
13 8PY 0.00000 0.00000 5.77508 0.00000 0.00000
|
|
14 8PZ 1.86598 -7.07976 0.00000 0.00000 -1.00458
|
|
15 9PX 0.00000 0.00000 0.00000 0.02599 0.00000
|
|
16 9PY 0.00000 0.00000 0.02599 0.00000 0.00000
|
|
17 9PZ 0.00528 -2.18677 0.00000 0.00000 -0.36175
|
|
18 10D 0 0.03108 -0.02677 0.00000 0.00000 0.00644
|
|
19 10D+1 0.00000 0.00000 0.00000 0.02520 0.00000
|
|
20 10D-1 0.00000 0.00000 0.02520 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 -0.08294 0.52285 0.00000 0.00000 -0.23287
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.29712 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.29712 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 -0.94682 1.19013 0.00000 0.00000 1.13713
|
|
29 12D+1 0.00000 0.00000 0.00000 -3.19592 0.00000
|
|
30 12D-1 0.00000 0.00000 -3.19592 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 -0.02420 -0.03616 0.00000 0.00000 -0.02500
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.02866 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.02866 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 0.27957 -0.15013 0.00000 0.00000 0.25192
|
|
41 14F+1 0.00000 0.00000 0.00000 0.45981 0.00000
|
|
42 14F-1 0.00000 0.00000 0.45981 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 O 1S 0.07179 0.03306 0.00000 0.00000 0.01463
|
|
48 2S -0.19793 0.09531 0.00000 0.00000 -0.60797
|
|
49 3S -0.03240 0.09293 0.00000 0.00000 -0.15079
|
|
50 4S 2.00537 -8.07121 0.00000 0.00000 -0.29572
|
|
51 5S -0.96248 -11.23614 0.00000 0.00000 0.23218
|
|
52 6PX 0.00000 0.00000 0.00000 0.12597 0.00000
|
|
53 6PY 0.00000 0.00000 0.12597 0.00000 0.00000
|
|
54 6PZ 0.10063 0.26829 0.00000 0.00000 -0.05964
|
|
55 7PX 0.00000 0.00000 0.00000 0.40515 0.00000
|
|
56 7PY 0.00000 0.00000 0.40515 0.00000 0.00000
|
|
57 7PZ 0.72154 0.08444 0.00000 0.00000 -0.24988
|
|
58 8PX 0.00000 0.00000 0.00000 -5.77508 0.00000
|
|
59 8PY 0.00000 0.00000 -5.77508 0.00000 0.00000
|
|
60 8PZ -1.86598 -7.07976 0.00000 0.00000 1.00458
|
|
61 9PX 0.00000 0.00000 0.00000 -0.02599 0.00000
|
|
62 9PY 0.00000 0.00000 -0.02599 0.00000 0.00000
|
|
63 9PZ -0.00528 -2.18677 0.00000 0.00000 0.36175
|
|
64 10D 0 0.03108 0.02677 0.00000 0.00000 0.00644
|
|
65 10D+1 0.00000 0.00000 0.00000 0.02520 0.00000
|
|
66 10D-1 0.00000 0.00000 0.02520 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 -0.08294 -0.52285 0.00000 0.00000 -0.23287
|
|
70 11D+1 0.00000 0.00000 0.00000 -0.29712 0.00000
|
|
71 11D-1 0.00000 0.00000 -0.29712 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 -0.94682 -1.19013 0.00000 0.00000 1.13713
|
|
75 12D+1 0.00000 0.00000 0.00000 -3.19592 0.00000
|
|
76 12D-1 0.00000 0.00000 -3.19592 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 0.02420 -0.03616 0.00000 0.00000 0.02500
|
|
80 13F+1 0.00000 0.00000 0.00000 0.02866 0.00000
|
|
81 13F-1 0.00000 0.00000 0.02866 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 -0.27957 -0.15013 0.00000 0.00000 -0.25192
|
|
87 14F+1 0.00000 0.00000 0.00000 -0.45981 0.00000
|
|
88 14F-1 0.00000 0.00000 -0.45981 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
|
|
36 37 38 39 40
|
|
(DLTG)-- (DLTG)-- (PHIU)-- (PHIU)-- (PIU)--V
|
|
Eigenvalues -- 1.83974 1.83974 1.86232 1.86232 1.89523
|
|
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
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.08146
|
|
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 0.06232
|
|
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 -0.19528
|
|
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 0.04694
|
|
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 0.01871
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00427 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00427 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 0.77828
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.61187 0.00000 0.00000 0.00000
|
|
27 11D-2 0.61187 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 -0.60666
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.37698 0.00000 0.00000 0.00000
|
|
32 12D-2 -0.37698 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 -0.01448
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.03675 0.00000 0.00000 0.00000
|
|
37 13F-2 0.03675 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.08432 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.08432 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 0.08306
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.33757 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.33757 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.66558 0.00000
|
|
46 14F-3 0.00000 0.00000 0.66558 0.00000 0.00000
|
|
47 2 O 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
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.08146
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.06232
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 -0.19528
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.04694
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01871
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00427 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00427 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 -0.77828
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.61187 0.00000 0.00000 0.00000
|
|
73 11D-2 0.61187 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 0.60666
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 -0.37698 0.00000 0.00000 0.00000
|
|
78 12D-2 -0.37698 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 -0.01448
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 -0.03675 0.00000 0.00000 0.00000
|
|
83 13F-2 -0.03675 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 -0.08432 0.00000
|
|
85 13F-3 0.00000 0.00000 -0.08432 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 0.08306
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.33757 0.00000 0.00000 0.00000
|
|
90 14F-2 0.33757 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.66558 0.00000
|
|
92 14F-3 0.00000 0.00000 0.66558 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(PIU)--V (DLTU)-- (DLTU)-- (SGG)--V (DLTG)--
|
|
Eigenvalues -- 1.89523 2.15099 2.15099 2.17829 2.19202
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.03026 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.36388 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.14895 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.55195 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.30045 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.08146 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.01020 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.06232 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.04310 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -0.19528 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.67179 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.04694 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.48685 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.03091 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.01871 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.01192 0.00000 0.00000 -0.00458
|
|
22 10D-2 0.00000 0.00000 -0.01192 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.66051 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.77828 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.73621 0.00000 0.00000 0.60544
|
|
27 11D-2 0.00000 0.00000 -0.73621 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 1.06008 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.60666 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.88524 0.00000 0.00000 -0.20644
|
|
32 12D-2 0.00000 0.00000 0.88524 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.04731 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.01448 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.05270 0.00000 0.00000 -0.07699
|
|
37 13F-2 0.00000 0.00000 0.05270 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 -0.51643 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.08306 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.54628 0.00000 0.00000 0.57525
|
|
44 14F-2 0.00000 0.00000 -0.54628 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 O 1S 0.00000 0.00000 0.00000 -0.03026 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -0.36388 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 -0.14895 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 -0.55195 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.30045 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.08146 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.01020 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.06232 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 -0.04310 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY -0.19528 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.67179 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.04694 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.48685 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 -0.03091 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 -0.01871 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.01192 0.00000 0.00000 -0.00458
|
|
68 10D-2 0.00000 0.00000 0.01192 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 -0.66051 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 -0.77828 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.73621 0.00000 0.00000 0.60544
|
|
73 11D-2 0.00000 0.00000 0.73621 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 1.06008 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.60666 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 -0.88524 0.00000 0.00000 -0.20644
|
|
78 12D-2 0.00000 0.00000 -0.88524 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 -0.04731 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 -0.01448 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.05270 0.00000 0.00000 0.07699
|
|
83 13F-2 0.00000 0.00000 0.05270 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 0.51643 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.08306 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 -0.54628 0.00000 0.00000 -0.57525
|
|
90 14F-2 0.00000 0.00000 -0.54628 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
|
|
46 47 48 49 50
|
|
(DLTG)-- (PHIG)-- (PHIG)-- (PIG)--V (PIG)--V
|
|
Eigenvalues -- 2.19202 2.24758 2.24758 2.30657 2.30657
|
|
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
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.02900
|
|
7 6PY 0.00000 0.00000 0.00000 -0.02900 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.28603
|
|
10 7PY 0.00000 0.00000 0.00000 0.28603 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 3.61005
|
|
13 8PY 0.00000 0.00000 0.00000 3.61005 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.45253
|
|
16 9PY 0.00000 0.00000 0.00000 0.45253 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 0.03906
|
|
20 10D-1 0.00000 0.00000 0.00000 0.03906 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.00458 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 0.04100
|
|
25 11D-1 0.00000 0.00000 0.00000 0.04100 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.60544 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 -2.45058
|
|
30 12D-1 0.00000 0.00000 0.00000 -2.45058 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 -0.20644 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 -0.06409
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.06409 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.07699 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.09635 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.09635 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 1.11525
|
|
42 14F-1 0.00000 0.00000 0.00000 1.11525 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.57525 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.88652 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.88652 0.00000 0.00000
|
|
47 2 O 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
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.02900
|
|
53 6PY 0.00000 0.00000 0.00000 0.02900 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 -0.28603
|
|
56 7PY 0.00000 0.00000 0.00000 -0.28603 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 -3.61005
|
|
59 8PY 0.00000 0.00000 0.00000 -3.61005 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 -0.45253
|
|
62 9PY 0.00000 0.00000 0.00000 -0.45253 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.03906
|
|
66 10D-1 0.00000 0.00000 0.00000 0.03906 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 -0.00458 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 0.04100
|
|
71 11D-1 0.00000 0.00000 0.00000 0.04100 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.60544 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 -2.45058
|
|
76 12D-1 0.00000 0.00000 0.00000 -2.45058 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 -0.20644 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 0.06409
|
|
81 13F-1 0.00000 0.00000 0.00000 0.06409 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.07699 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.09635 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.09635 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 -1.11525
|
|
88 14F-1 0.00000 0.00000 0.00000 -1.11525 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 -0.57525 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 -0.88652 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 -0.88652 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(SGU)--V (SGU)--V (PIU)--V (PIU)--V (DLTU)--
|
|
Eigenvalues -- 2.33452 2.65628 2.68193 2.68193 2.82505
|
|
1 1 O 1S 0.02803 -0.01819 0.00000 0.00000 0.00000
|
|
2 2S -0.86626 -1.01528 0.00000 0.00000 0.00000
|
|
3 3S -0.36265 -0.59970 0.00000 0.00000 0.00000
|
|
4 4S 12.73766 17.33048 0.00000 0.00000 0.00000
|
|
5 5S 7.42478 9.28278 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.10874 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.10874 0.00000
|
|
8 6PZ 0.10021 -0.19086 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.43882 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.43882 0.00000
|
|
11 7PZ -0.51033 -1.29392 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.02833 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.02833 0.00000
|
|
14 8PZ -7.80475 -10.74659 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.04539 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.04539 0.00000
|
|
17 9PZ -1.50639 -1.72830 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.01702 -0.05020 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.01955 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.01955 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00149
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.07909 1.68305 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.32576 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.32576 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.71029
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 2.42272 2.09102 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.52790 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.52790 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.41603
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.04590 -0.13087 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.11451 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.11451 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.10115
|
|
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 -0.80670 -0.12444 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 1.08667 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 1.08667 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 1.33583
|
|
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 O 1S -0.02803 0.01819 0.00000 0.00000 0.00000
|
|
48 2S 0.86626 1.01528 0.00000 0.00000 0.00000
|
|
49 3S 0.36265 0.59970 0.00000 0.00000 0.00000
|
|
50 4S -12.73766 -17.33048 0.00000 0.00000 0.00000
|
|
51 5S -7.42478 -9.28278 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 -0.10874 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 -0.10874 0.00000
|
|
54 6PZ 0.10021 -0.19086 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 -0.43882 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 -0.43882 0.00000
|
|
57 7PZ -0.51033 -1.29392 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 -0.02833 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 -0.02833 0.00000
|
|
60 8PZ -7.80475 -10.74659 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.04539 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.04539 0.00000
|
|
63 9PZ -1.50639 -1.72830 0.00000 0.00000 0.00000
|
|
64 10D 0 0.01702 0.05020 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.01955 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.01955 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00149
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.07909 -1.68305 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 -0.32576 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 -0.32576 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.71029
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -2.42272 -2.09102 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.52790 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.52790 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.41603
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.04590 -0.13087 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 -0.11451 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 -0.11451 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.10115
|
|
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 -0.80670 -0.12444 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 1.08667 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 1.08667 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 1.33583
|
|
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
|
|
(DLTU)-- (SGU)--V (PIG)--V (PIG)--V (SGG)--V
|
|
Eigenvalues -- 2.82505 2.88879 3.07973 3.07973 3.48945
|
|
1 1 O 1S 0.00000 -0.00277 0.00000 0.00000 -0.02273
|
|
2 2S 0.00000 0.86102 0.00000 0.00000 1.49979
|
|
3 3S 0.00000 0.30927 0.00000 0.00000 0.78990
|
|
4 4S 0.00000 2.03112 0.00000 0.00000 0.46143
|
|
5 5S 0.00000 0.91881 0.00000 0.00000 -0.63805
|
|
6 6PX 0.00000 0.00000 0.00000 0.33801 0.00000
|
|
7 6PY 0.00000 0.00000 0.33801 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.15878 0.00000 0.00000 0.23034
|
|
9 7PX 0.00000 0.00000 0.00000 0.21002 0.00000
|
|
10 7PY 0.00000 0.00000 0.21002 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.97569 0.00000 0.00000 -1.33343
|
|
12 8PX 0.00000 0.00000 0.00000 4.32874 0.00000
|
|
13 8PY 0.00000 0.00000 4.32874 0.00000 0.00000
|
|
14 8PZ 0.00000 -1.30264 0.00000 0.00000 2.64200
|
|
15 9PX 0.00000 0.00000 0.00000 -0.18784 0.00000
|
|
16 9PY 0.00000 0.00000 -0.18784 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.16485 0.00000 0.00000 0.20253
|
|
18 10D 0 0.00000 -0.01262 0.00000 0.00000 -0.03455
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19 10D+1 0.00000 0.00000 0.00000 0.03718 0.00000
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20 10D-1 0.00000 0.00000 0.03718 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 -0.00149 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 1.03055 0.00000 0.00000 -0.57727
|
|
24 11D+1 0.00000 0.00000 0.00000 -1.77958 0.00000
|
|
25 11D-1 0.00000 0.00000 -1.77958 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 -0.71029 0.00000 0.00000 0.00000 0.00000
|
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28 12D 0 0.00000 0.38743 0.00000 0.00000 -1.59928
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.99682 0.00000
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30 12D-1 0.00000 0.00000 -1.99682 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 -0.41603 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.06871 0.00000 0.00000 -0.04619
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.03283 0.00000
|
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35 13F-1 0.00000 0.00000 -0.03283 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 -0.10115 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 -1.13602 0.00000 0.00000 0.99325
|
|
41 14F+1 0.00000 0.00000 0.00000 1.33508 0.00000
|
|
42 14F-1 0.00000 0.00000 1.33508 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 1.33583 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
|
|
47 2 O 1S 0.00000 0.00277 0.00000 0.00000 -0.02273
|
|
48 2S 0.00000 -0.86102 0.00000 0.00000 1.49979
|
|
49 3S 0.00000 -0.30927 0.00000 0.00000 0.78990
|
|
50 4S 0.00000 -2.03112 0.00000 0.00000 0.46143
|
|
51 5S 0.00000 -0.91881 0.00000 0.00000 -0.63805
|
|
52 6PX 0.00000 0.00000 0.00000 -0.33801 0.00000
|
|
53 6PY 0.00000 0.00000 -0.33801 0.00000 0.00000
|
|
54 6PZ 0.00000 -0.15878 0.00000 0.00000 -0.23034
|
|
55 7PX 0.00000 0.00000 0.00000 -0.21002 0.00000
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|
56 7PY 0.00000 0.00000 -0.21002 0.00000 0.00000
|
|
57 7PZ 0.00000 -0.97569 0.00000 0.00000 1.33343
|
|
58 8PX 0.00000 0.00000 0.00000 -4.32874 0.00000
|
|
59 8PY 0.00000 0.00000 -4.32874 0.00000 0.00000
|
|
60 8PZ 0.00000 -1.30264 0.00000 0.00000 -2.64200
|
|
61 9PX 0.00000 0.00000 0.00000 0.18784 0.00000
|
|
62 9PY 0.00000 0.00000 0.18784 0.00000 0.00000
|
|
63 9PZ 0.00000 -0.16485 0.00000 0.00000 -0.20253
|
|
64 10D 0 0.00000 0.01262 0.00000 0.00000 -0.03455
|
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65 10D+1 0.00000 0.00000 0.00000 0.03718 0.00000
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66 10D-1 0.00000 0.00000 0.03718 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00149 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 -1.03055 0.00000 0.00000 -0.57727
|
|
70 11D+1 0.00000 0.00000 0.00000 -1.77958 0.00000
|
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71 11D-1 0.00000 0.00000 -1.77958 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 0.71029 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.38743 0.00000 0.00000 -1.59928
|
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75 12D+1 0.00000 0.00000 0.00000 -1.99682 0.00000
|
|
76 12D-1 0.00000 0.00000 -1.99682 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.41603 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.06871 0.00000 0.00000 0.04619
|
|
80 13F+1 0.00000 0.00000 0.00000 0.03283 0.00000
|
|
81 13F-1 0.00000 0.00000 0.03283 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 13F-2 -0.10115 0.00000 0.00000 0.00000 0.00000
|
|
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 -1.13602 0.00000 0.00000 -0.99325
|
|
87 14F+1 0.00000 0.00000 0.00000 -1.33508 0.00000
|
|
88 14F-1 0.00000 0.00000 -1.33508 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 1.33583 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
|
|
(PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 4.06989 4.06989 4.39438 4.91043 4.91043
|
|
1 1 O 1S 0.00000 0.00000 0.03316 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.28729 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.20497 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.30329 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.08080 0.00000 0.00000
|
|
6 6PX 0.00000 -0.87381 0.00000 -0.82221 0.00000
|
|
7 6PY -0.87381 0.00000 0.00000 0.00000 -0.82221
|
|
8 6PZ 0.00000 0.00000 0.85476 0.00000 0.00000
|
|
9 7PX 0.00000 1.17761 0.00000 1.53720 0.00000
|
|
10 7PY 1.17761 0.00000 0.00000 0.00000 1.53720
|
|
11 7PZ 0.00000 0.00000 -0.74939 0.00000 0.00000
|
|
12 8PX 0.00000 -0.52407 0.00000 1.53410 0.00000
|
|
13 8PY -0.52407 0.00000 0.00000 0.00000 1.53410
|
|
14 8PZ 0.00000 0.00000 0.24242 0.00000 0.00000
|
|
15 9PX 0.00000 0.13654 0.00000 0.22527 0.00000
|
|
16 9PY 0.13654 0.00000 0.00000 0.00000 0.22527
|
|
17 9PZ 0.00000 0.00000 -0.12130 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.13957 0.00000 0.00000
|
|
19 10D+1 0.00000 0.01109 0.00000 -0.12851 0.00000
|
|
20 10D-1 0.01109 0.00000 0.00000 0.00000 -0.12851
|
|
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 0.06629 0.00000 0.00000
|
|
24 11D+1 0.00000 0.01761 0.00000 -1.08299 0.00000
|
|
25 11D-1 0.01761 0.00000 0.00000 0.00000 -1.08299
|
|
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 0.03955 0.00000 0.00000
|
|
29 12D+1 0.00000 0.08213 0.00000 -1.02828 0.00000
|
|
30 12D-1 0.08213 0.00000 0.00000 0.00000 -1.02828
|
|
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 0.11765 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.00268 0.00000 -0.13725 0.00000
|
|
35 13F-1 -0.00268 0.00000 0.00000 0.00000 -0.13725
|
|
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 -0.29140 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.23254 0.00000 0.94361 0.00000
|
|
42 14F-1 -0.23254 0.00000 0.00000 0.00000 0.94361
|
|
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 O 1S 0.00000 0.00000 0.03316 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.28729 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.20497 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.30329 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.08080 0.00000 0.00000
|
|
52 6PX 0.00000 -0.87381 0.00000 0.82221 0.00000
|
|
53 6PY -0.87381 0.00000 0.00000 0.00000 0.82221
|
|
54 6PZ 0.00000 0.00000 -0.85476 0.00000 0.00000
|
|
55 7PX 0.00000 1.17761 0.00000 -1.53720 0.00000
|
|
56 7PY 1.17761 0.00000 0.00000 0.00000 -1.53720
|
|
57 7PZ 0.00000 0.00000 0.74939 0.00000 0.00000
|
|
58 8PX 0.00000 -0.52407 0.00000 -1.53410 0.00000
|
|
59 8PY -0.52407 0.00000 0.00000 0.00000 -1.53410
|
|
60 8PZ 0.00000 0.00000 -0.24242 0.00000 0.00000
|
|
61 9PX 0.00000 0.13654 0.00000 -0.22527 0.00000
|
|
62 9PY 0.13654 0.00000 0.00000 0.00000 -0.22527
|
|
63 9PZ 0.00000 0.00000 0.12130 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.13957 0.00000 0.00000
|
|
65 10D+1 0.00000 -0.01109 0.00000 -0.12851 0.00000
|
|
66 10D-1 -0.01109 0.00000 0.00000 0.00000 -0.12851
|
|
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 0.06629 0.00000 0.00000
|
|
70 11D+1 0.00000 -0.01761 0.00000 -1.08299 0.00000
|
|
71 11D-1 -0.01761 0.00000 0.00000 0.00000 -1.08299
|
|
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 0.03955 0.00000 0.00000
|
|
75 12D+1 0.00000 -0.08213 0.00000 -1.02828 0.00000
|
|
76 12D-1 -0.08213 0.00000 0.00000 0.00000 -1.02828
|
|
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 -0.11765 0.00000 0.00000
|
|
80 13F+1 0.00000 -0.00268 0.00000 0.13725 0.00000
|
|
81 13F-1 -0.00268 0.00000 0.00000 0.00000 0.13725
|
|
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 0.29140 0.00000 0.00000
|
|
87 14F+1 0.00000 -0.23254 0.00000 -0.94361 0.00000
|
|
88 14F-1 -0.23254 0.00000 0.00000 0.00000 -0.94361
|
|
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
|
|
(PIU)--V (PIU)--V (SGG)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 5.92691 5.92691 5.99679 6.06529 6.06529
|
|
1 1 O 1S 0.00000 0.00000 0.11799 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.06142 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.44203 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.15355 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.12698 0.00000 0.00000
|
|
6 6PX 0.00000 -0.04418 0.00000 0.00000 0.00000
|
|
7 6PY -0.04418 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.02664 0.00000 0.00000
|
|
9 7PX 0.00000 0.25216 0.00000 0.00000 0.00000
|
|
10 7PY 0.25216 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.16192 0.00000 0.00000
|
|
12 8PX 0.00000 -0.02110 0.00000 0.00000 0.00000
|
|
13 8PY -0.02110 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.36547 0.00000 0.00000
|
|
15 9PX 0.00000 -0.01702 0.00000 0.00000 0.00000
|
|
16 9PY -0.01702 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.04030 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.38140 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.24305 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.24305 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.04836 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.04836
|
|
23 11D 0 0.00000 0.00000 0.42805 0.00000 0.00000
|
|
24 11D+1 0.00000 0.14621 0.00000 0.00000 0.00000
|
|
25 11D-1 0.14621 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.01356 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.01356
|
|
28 12D 0 0.00000 0.00000 0.05937 0.00000 0.00000
|
|
29 12D+1 0.00000 0.07969 0.00000 0.00000 0.00000
|
|
30 12D-1 0.07969 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.04603 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.04603
|
|
33 13F 0 0.00000 0.00000 0.65921 0.00000 0.00000
|
|
34 13F+1 0.00000 0.76861 0.00000 0.00000 0.00000
|
|
35 13F-1 0.76861 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.82736 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.82736
|
|
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 -0.45621 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.60294 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.60294 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.40702 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.40702
|
|
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 O 1S 0.00000 0.00000 0.11799 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.06142 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.44203 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.15355 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.12698 0.00000 0.00000
|
|
52 6PX 0.00000 -0.04418 0.00000 0.00000 0.00000
|
|
53 6PY -0.04418 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.02664 0.00000 0.00000
|
|
55 7PX 0.00000 0.25216 0.00000 0.00000 0.00000
|
|
56 7PY 0.25216 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 -0.16192 0.00000 0.00000
|
|
58 8PX 0.00000 -0.02110 0.00000 0.00000 0.00000
|
|
59 8PY -0.02110 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.36547 0.00000 0.00000
|
|
61 9PX 0.00000 -0.01702 0.00000 0.00000 0.00000
|
|
62 9PY -0.01702 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.04030 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.38140 0.00000 0.00000
|
|
65 10D+1 0.00000 0.24305 0.00000 0.00000 0.00000
|
|
66 10D-1 0.24305 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 -0.04836 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 -0.04836
|
|
69 11D 0 0.00000 0.00000 0.42805 0.00000 0.00000
|
|
70 11D+1 0.00000 -0.14621 0.00000 0.00000 0.00000
|
|
71 11D-1 -0.14621 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.01356 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.01356
|
|
74 12D 0 0.00000 0.00000 0.05937 0.00000 0.00000
|
|
75 12D+1 0.00000 -0.07969 0.00000 0.00000 0.00000
|
|
76 12D-1 -0.07969 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 -0.04603 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 -0.04603
|
|
79 13F 0 0.00000 0.00000 -0.65921 0.00000 0.00000
|
|
80 13F+1 0.00000 0.76861 0.00000 0.00000 0.00000
|
|
81 13F-1 0.76861 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 -0.82736 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 -0.82736
|
|
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 0.45621 0.00000 0.00000
|
|
87 14F+1 0.00000 -0.60294 0.00000 0.00000 0.00000
|
|
88 14F-1 -0.60294 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.40702 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.40702
|
|
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
|
|
(SGU)--V (PHIU)-- (PHIU)-- (PHIG)-- (PHIG)--
|
|
Eigenvalues -- 6.19555 6.28526 6.28526 6.47738 6.47738
|
|
1 1 O 1S -0.05340 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.27596 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.02742 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 7.78666 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 3.17607 0.00000 0.00000 0.00000 0.00000
|
|
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 0.57354 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 -1.59742 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 -4.28452 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 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 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.59692 0.00000 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 0.00000 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 0.00000
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28 12D 0 1.23700 0.00000 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 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 0.00000
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33 13F 0 0.61257 0.00000 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 0.00000 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 0.00000
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38 13F+3 0.00000 0.00000 0.83535 0.85901 0.00000
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39 13F-3 0.00000 0.83535 0.00000 0.00000 0.85901
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40 14F 0 -0.68415 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
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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 0.00000
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45 14F+3 0.00000 0.00000 -0.35273 -0.46511 0.00000
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46 14F-3 0.00000 -0.35273 0.00000 0.00000 -0.46511
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47 2 O 1S 0.05340 0.00000 0.00000 0.00000 0.00000
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48 2S 0.27596 0.00000 0.00000 0.00000 0.00000
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49 3S 0.02742 0.00000 0.00000 0.00000 0.00000
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50 4S -7.78666 0.00000 0.00000 0.00000 0.00000
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51 5S -3.17607 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.57354 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PZ -1.59742 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PZ -4.28452 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 0.00000
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63 9PZ -0.63164 0.00000 0.00000 0.00000 0.00000
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64 10D 0 -0.27135 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 0.00000
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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 -0.59692 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 0.00000
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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 -1.23700 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
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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 0.00000
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79 13F 0 0.61257 0.00000 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 0.00000 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 0.00000
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84 13F+3 0.00000 0.00000 0.83535 -0.85901 0.00000
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85 13F-3 0.00000 0.83535 0.00000 0.00000 -0.85901
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86 14F 0 -0.68415 0.00000 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 0.00000 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 0.00000
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91 14F+3 0.00000 0.00000 -0.35273 0.46511 0.00000
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|
92 14F-3 0.00000 -0.35273 0.00000 0.00000 0.46511
|
|
76 77 78 79 80
|
|
(SGU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 6.79873 6.84109 6.84109 6.91975 6.91975
|
|
1 1 O 1S -0.10568 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.25271 0.00000 0.00000 0.00000 0.00000
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3 3S -0.16526 0.00000 0.00000 0.00000 0.00000
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4 4S 14.96267 0.00000 0.00000 0.00000 0.00000
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5 5S 5.96915 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.81447 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ -3.49891 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ -8.38811 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ -1.10187 0.00000 0.00000 0.00000 0.00000
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18 10D 0 -0.63438 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
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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 0.84752 0.00000 0.11365 0.00000
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22 10D-2 0.00000 0.00000 0.84752 0.00000 0.11365
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|
23 11D 0 2.44462 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 -0.54965 0.00000 -0.02515 0.00000
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27 11D-2 0.00000 0.00000 -0.54965 0.00000 -0.02515
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28 12D 0 1.69508 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.17841 0.00000 0.33053 0.00000
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32 12D-2 0.00000 0.00000 0.17841 0.00000 0.33053
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33 13F 0 -0.33549 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.04606 0.00000 0.90197 0.00000
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37 13F-2 0.00000 0.00000 0.04606 0.00000 0.90197
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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 -0.48135 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
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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 -0.05748 0.00000 -0.63831 0.00000
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44 14F-2 0.00000 0.00000 -0.05748 0.00000 -0.63831
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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 O 1S 0.10568 0.00000 0.00000 0.00000 0.00000
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48 2S 0.25271 0.00000 0.00000 0.00000 0.00000
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49 3S 0.16526 0.00000 0.00000 0.00000 0.00000
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50 4S -14.96267 0.00000 0.00000 0.00000 0.00000
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51 5S -5.96915 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.81447 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PZ -3.49891 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PZ -8.38811 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 0.00000
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63 9PZ -1.10187 0.00000 0.00000 0.00000 0.00000
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64 10D 0 0.63438 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 0.00000
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67 10D+2 0.00000 0.84752 0.00000 -0.11365 0.00000
|
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68 10D-2 0.00000 0.00000 0.84752 0.00000 -0.11365
|
|
69 11D 0 -2.44462 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 0.00000
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72 11D+2 0.00000 -0.54965 0.00000 0.02515 0.00000
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73 11D-2 0.00000 0.00000 -0.54965 0.00000 0.02515
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74 12D 0 -1.69508 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
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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 0.17841 0.00000 -0.33053 0.00000
|
|
78 12D-2 0.00000 0.00000 0.17841 0.00000 -0.33053
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|
79 13F 0 -0.33549 0.00000 0.00000 0.00000 0.00000
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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
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|
82 13F+2 0.00000 -0.04606 0.00000 0.90197 0.00000
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|
83 13F-2 0.00000 0.00000 -0.04606 0.00000 0.90197
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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 -0.48135 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.05748 0.00000 -0.63831 0.00000
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|
90 14F-2 0.00000 0.00000 0.05748 0.00000 -0.63831
|
|
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
|
|
(DLTU)-- (DLTU)-- (PIU)--V (PIU)--V (PIG)--V
|
|
Eigenvalues -- 6.99998 6.99998 7.16264 7.16264 7.43938
|
|
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
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00491 0.27848
|
|
7 6PY 0.00000 0.00000 0.00491 0.00000 0.00000
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|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.03778 -0.85448
|
|
10 7PY 0.00000 0.00000 -0.03778 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.08839 -1.66080
|
|
13 8PY 0.00000 0.00000 0.08839 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.02415 0.13850
|
|
16 9PY 0.00000 0.00000 -0.02415 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 0.00000 0.00000 0.83634 -0.91378
|
|
20 10D-1 0.00000 0.00000 0.83634 0.00000 0.00000
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|
21 10D+2 0.86073 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.86073 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 -0.53816 1.70490
|
|
25 11D-1 0.00000 0.00000 -0.53816 0.00000 0.00000
|
|
26 11D+2 -0.71549 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.71549 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 0.27166 0.64591
|
|
30 12D-1 0.00000 0.00000 0.27166 0.00000 0.00000
|
|
31 12D+2 0.19180 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.19180 0.00000 0.00000 0.00000
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|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.22430 -0.08009
|
|
35 13F-1 0.00000 0.00000 0.22430 0.00000 0.00000
|
|
36 13F+2 -0.13286 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.13286 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 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.13211 -0.72626
|
|
42 14F-1 0.00000 0.00000 -0.13211 0.00000 0.00000
|
|
43 14F+2 0.26185 0.00000 0.00000 0.00000 0.00000
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|
44 14F-2 0.00000 0.26185 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 O 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
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00491 -0.27848
|
|
53 6PY 0.00000 0.00000 0.00491 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 -0.03778 0.85448
|
|
56 7PY 0.00000 0.00000 -0.03778 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.08839 1.66080
|
|
59 8PY 0.00000 0.00000 0.08839 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 -0.02415 -0.13850
|
|
62 9PY 0.00000 0.00000 -0.02415 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 -0.83634 -0.91378
|
|
66 10D-1 0.00000 0.00000 -0.83634 0.00000 0.00000
|
|
67 10D+2 -0.86073 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 -0.86073 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 0.53816 1.70490
|
|
71 11D-1 0.00000 0.00000 0.53816 0.00000 0.00000
|
|
72 11D+2 0.71549 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.71549 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 -0.27166 0.64591
|
|
76 12D-1 0.00000 0.00000 -0.27166 0.00000 0.00000
|
|
77 12D+2 -0.19180 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 -0.19180 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 0.22430 0.08009
|
|
81 13F-1 0.00000 0.00000 0.22430 0.00000 0.00000
|
|
82 13F+2 -0.13286 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 -0.13286 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 -0.13211 0.72626
|
|
88 14F-1 0.00000 0.00000 -0.13211 0.00000 0.00000
|
|
89 14F+2 0.26185 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.26185 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
|
|
(PIG)--V (PIG)--V (PIG)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 7.43938 7.76066 7.76066 7.96115 8.28534
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.16921 -0.31993
|
|
2 2S 0.00000 0.00000 0.00000 -0.09409 -0.98833
|
|
3 3S 0.00000 0.00000 0.00000 0.46262 0.19030
|
|
4 4S 0.00000 0.00000 0.00000 -0.16614 10.63145
|
|
5 5S 0.00000 0.00000 0.00000 0.02624 3.95300
|
|
6 6PX 0.00000 0.16764 0.00000 0.00000 0.00000
|
|
7 6PY 0.27848 0.00000 0.16764 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.26258 0.52233
|
|
9 7PX 0.00000 -0.33338 0.00000 0.00000 0.00000
|
|
10 7PY -0.85448 0.00000 -0.33338 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00475 -2.17657
|
|
12 8PX 0.00000 1.28459 0.00000 0.00000 0.00000
|
|
13 8PY -1.66080 0.00000 1.28459 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.09769 -5.74087
|
|
15 9PX 0.00000 0.12634 0.00000 0.00000 0.00000
|
|
16 9PY 0.13850 0.00000 0.12634 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.18457 -0.74381
|
|
18 10D 0 0.00000 0.00000 0.00000 0.81343 0.50615
|
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19 10D+1 0.00000 0.05129 0.00000 0.00000 0.00000
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20 10D-1 -0.91378 0.00000 0.05129 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 0.00000 -0.73148 1.03297
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|
24 11D+1 0.00000 0.31960 0.00000 0.00000 0.00000
|
|
25 11D-1 1.70490 0.00000 0.31960 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 0.00000 0.25159 1.22882
|
|
29 12D+1 0.00000 -0.83694 0.00000 0.00000 0.00000
|
|
30 12D-1 0.64591 0.00000 -0.83694 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 0.00000 0.42722 -0.88671
|
|
34 13F+1 0.00000 -1.04062 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.08009 0.00000 -1.04062 0.00000 0.00000
|
|
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
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.03247 0.18508
|
|
41 14F+1 0.00000 0.44063 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.72626 0.00000 0.44063 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 0.00000 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 O 1S 0.00000 0.00000 0.00000 -0.16921 0.31993
|
|
48 2S 0.00000 0.00000 0.00000 -0.09409 0.98833
|
|
49 3S 0.00000 0.00000 0.00000 0.46262 -0.19030
|
|
50 4S 0.00000 0.00000 0.00000 -0.16614 -10.63145
|
|
51 5S 0.00000 0.00000 0.00000 0.02624 -3.95300
|
|
52 6PX 0.00000 -0.16764 0.00000 0.00000 0.00000
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53 6PY -0.27848 0.00000 -0.16764 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 0.26258 0.52233
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55 7PX 0.00000 0.33338 0.00000 0.00000 0.00000
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56 7PY 0.85448 0.00000 0.33338 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 -0.00475 -2.17657
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58 8PX 0.00000 -1.28459 0.00000 0.00000 0.00000
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59 8PY 1.66080 0.00000 -1.28459 0.00000 0.00000
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|
60 8PZ 0.00000 0.00000 0.00000 -0.09769 -5.74087
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|
61 9PX 0.00000 -0.12634 0.00000 0.00000 0.00000
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62 9PY -0.13850 0.00000 -0.12634 0.00000 0.00000
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|
63 9PZ 0.00000 0.00000 0.00000 0.18457 -0.74381
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|
64 10D 0 0.00000 0.00000 0.00000 0.81343 -0.50615
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65 10D+1 0.00000 0.05129 0.00000 0.00000 0.00000
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66 10D-1 -0.91378 0.00000 0.05129 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 0.00000 -0.73148 -1.03297
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70 11D+1 0.00000 0.31960 0.00000 0.00000 0.00000
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71 11D-1 1.70490 0.00000 0.31960 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 0.00000 0.25159 -1.22882
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75 12D+1 0.00000 -0.83694 0.00000 0.00000 0.00000
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76 12D-1 0.64591 0.00000 -0.83694 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 0.00000 -0.42722 -0.88671
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80 13F+1 0.00000 1.04062 0.00000 0.00000 0.00000
|
|
81 13F-1 0.08009 0.00000 1.04062 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 0.00000 0.00000 0.00000 0.03247 0.18508
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|
87 14F+1 0.00000 -0.44063 0.00000 0.00000 0.00000
|
|
88 14F-1 0.72626 0.00000 -0.44063 0.00000 0.00000
|
|
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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|
91 92
|
|
(SGG)--V (SGU)--V
|
|
Eigenvalues -- 12.62097 14.37362
|
|
1 1 O 1S 1.18891 -1.19391
|
|
2 2S 4.58239 -4.28445
|
|
3 3S -1.47624 2.10395
|
|
4 4S -0.84182 6.94163
|
|
5 5S -0.43457 3.57705
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ -0.07030 -0.45186
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000
|
|
11 7PZ -1.09153 2.15520
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000
|
|
14 8PZ 2.89698 -4.00451
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000
|
|
17 9PZ 0.31579 -0.72799
|
|
18 10D 0 0.38684 -0.13971
|
|
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 -0.86241 -1.17734
|
|
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 -1.94811 1.13773
|
|
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 -0.12633 0.48583
|
|
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 1.12619 0.16723
|
|
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 O 1S 1.18891 1.19391
|
|
48 2S 4.58239 4.28445
|
|
49 3S -1.47624 -2.10395
|
|
50 4S -0.84182 -6.94163
|
|
51 5S -0.43457 -3.57705
|
|
52 6PX 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000
|
|
54 6PZ 0.07030 -0.45186
|
|
55 7PX 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000
|
|
57 7PZ 1.09153 2.15520
|
|
58 8PX 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000
|
|
60 8PZ -2.89698 -4.00451
|
|
61 9PX 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000
|
|
63 9PZ -0.31579 -0.72799
|
|
64 10D 0 0.38684 0.13971
|
|
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 -0.86241 1.17734
|
|
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 -1.94811 -1.13773
|
|
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 0.12633 0.48583
|
|
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 -1.12619 0.16723
|
|
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 1.00222
|
|
2 2S -0.12904 0.29987
|
|
3 3S 0.00820 0.08506 0.02628
|
|
4 4S -0.09023 0.23199 0.06724 0.20763
|
|
5 5S -0.00882 0.01886 0.00549 0.01981 0.00218
|
|
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 -0.01549 0.03717 0.01211 0.06833 0.00920
|
|
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 -0.01199 0.04125 0.01389 0.08081 0.01102
|
|
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 -0.00361 0.01017 0.00369 0.02534 0.00338
|
|
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 0.00041 -0.00056 -0.00017 -0.00103 -0.00016
|
|
18 10D 0 -0.00006 0.00017 -0.00005 -0.00251 -0.00046
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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 0.00000
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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
|
|
23 11D 0 -0.00222 0.00216 0.00036 -0.00344 -0.00077
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|
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
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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 -0.00067 0.00280 0.00078 0.00148 0.00011
|
|
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 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 0.00069 -0.00120 -0.00028 0.00042 0.00016
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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 0.00000
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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 0.00000 0.00000
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|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00049 -0.00078 -0.00020 -0.00018 0.00003
|
|
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
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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
|
|
47 2 O 1S 0.00051 0.00337 0.00101 0.02713 0.00672
|
|
48 2S 0.00337 -0.01319 -0.00543 -0.06964 -0.01351
|
|
49 3S 0.00101 -0.00543 -0.00206 -0.02044 -0.00377
|
|
50 4S 0.02713 -0.06964 -0.02044 -0.08310 -0.01135
|
|
51 5S 0.00672 -0.01351 -0.00377 -0.01135 -0.00117
|
|
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 -0.01259 0.02920 0.00708 -0.00438 -0.00233
|
|
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 -0.01210 0.03174 0.00753 -0.01041 -0.00348
|
|
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 0.00797 -0.01841 -0.00603 -0.03326 -0.00423
|
|
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 0.00157 -0.00303 -0.00085 -0.00242 -0.00021
|
|
64 10D 0 -0.00136 0.00355 0.00093 0.00074 -0.00011
|
|
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 -0.00154 0.00609 0.00161 0.00038 -0.00037
|
|
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 0.00258 -0.00513 -0.00152 -0.00617 -0.00071
|
|
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 -0.00053 0.00130 0.00032 -0.00032 -0.00015
|
|
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 0.00010 0.00066 0.00019 0.00007 -0.00004
|
|
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 0.15195
|
|
7 6PY 0.00000 0.15195
|
|
8 6PZ 0.00000 0.00000 0.07865
|
|
9 7PX 0.19475 0.00000 0.00000 0.24964
|
|
10 7PY 0.00000 0.19475 0.00000 0.00000 0.24964
|
|
11 7PZ 0.00000 0.00000 0.09784 0.00000 0.00000
|
|
12 8PX 0.13800 0.00000 0.00000 0.17671 0.00000
|
|
13 8PY 0.00000 0.13800 0.00000 0.00000 0.17671
|
|
14 8PZ 0.00000 0.00000 0.04400 0.00000 0.00000
|
|
15 9PX 0.01111 0.00000 0.00000 0.01418 0.00000
|
|
16 9PY 0.00000 0.01111 0.00000 0.00000 0.01418
|
|
17 9PZ 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00437 0.00000 0.00000
|
|
19 10D+1 -0.00178 0.00000 0.00000 -0.00231 0.00000
|
|
20 10D-1 0.00000 -0.00178 0.00000 0.00000 -0.00231
|
|
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 -0.00841 0.00000 0.00000
|
|
24 11D+1 -0.00363 0.00000 0.00000 -0.00476 0.00000
|
|
25 11D-1 0.00000 -0.00363 0.00000 0.00000 -0.00476
|
|
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 -0.00273 0.00000 0.00000
|
|
29 12D+1 -0.00386 0.00000 0.00000 -0.00495 0.00000
|
|
30 12D-1 0.00000 -0.00386 0.00000 0.00000 -0.00495
|
|
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 0.00223 0.00000 0.00000
|
|
34 13F+1 0.00085 0.00000 0.00000 0.00111 0.00000
|
|
35 13F-1 0.00000 0.00085 0.00000 0.00000 0.00111
|
|
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 0.00056 0.00000 0.00000
|
|
41 14F+1 -0.00007 0.00000 0.00000 -0.00007 0.00000
|
|
42 14F-1 0.00000 -0.00007 0.00000 0.00000 -0.00007
|
|
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 O 1S 0.00000 0.00000 0.01259 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.02920 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.00708 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00438 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00233 0.00000 0.00000
|
|
52 6PX -0.02866 0.00000 0.00000 -0.03531 0.00000
|
|
53 6PY 0.00000 -0.02866 0.00000 0.00000 -0.03531
|
|
54 6PZ 0.00000 0.00000 -0.06458 0.00000 0.00000
|
|
55 7PX -0.03531 0.00000 0.00000 -0.04345 0.00000
|
|
56 7PY 0.00000 -0.03531 0.00000 0.00000 -0.04345
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76 12D-1 0.00000 0.00000 0.00386 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 -0.00016 0.00000 0.00000 0.00223 0.00000
|
|
80 13F+1 0.00000 0.00085 0.00000 0.00000 0.00111
|
|
81 13F-1 0.00000 0.00000 0.00085 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 -0.00003 0.00000 0.00000 0.00056 0.00000
|
|
87 14F+1 0.00000 -0.00007 0.00000 0.00000 -0.00007
|
|
88 14F-1 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
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
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 7PY 0.24964
|
|
57 7PZ 0.00000 0.12189
|
|
58 8PX 0.00000 0.00000 0.12759
|
|
59 8PY 0.17671 0.00000 0.00000 0.12759
|
|
60 8PZ 0.00000 0.05547 0.00000 0.00000 0.02919
|
|
61 9PX 0.00000 0.00000 0.01086 0.00000 0.00000
|
|
62 9PY 0.01418 0.00000 0.00000 0.01086 0.00000
|
|
63 9PZ 0.00000 -0.00039 0.00000 0.00000 0.00016
|
|
64 10D 0 0.00000 0.00545 0.00000 0.00000 0.00230
|
|
65 10D+1 0.00000 0.00000 0.00120 0.00000 0.00000
|
|
66 10D-1 0.00231 0.00000 0.00000 0.00120 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 0.01053 0.00000 0.00000 0.00458
|
|
70 11D+1 0.00000 0.00000 0.00194 0.00000 0.00000
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71 11D-1 0.00476 0.00000 0.00000 0.00194 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 0.00357 0.00000 0.00000 0.00242
|
|
75 12D+1 0.00000 0.00000 0.00352 0.00000 0.00000
|
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76 12D-1 0.00495 0.00000 0.00000 0.00352 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 0.00000
|
|
79 13F 0 0.00000 0.00281 0.00000 0.00000 0.00128
|
|
80 13F+1 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
81 13F-1 0.00111 0.00000 0.00000 0.00050 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 0.00071 0.00000 0.00000 0.00030
|
|
87 14F+1 0.00000 0.00000 -0.00029 0.00000 0.00000
|
|
88 14F-1 -0.00007 0.00000 0.00000 -0.00029 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 0.00107
|
|
62 9PY 0.00000 0.00107
|
|
63 9PZ 0.00000 0.00000 0.00003
|
|
64 10D 0 0.00000 0.00000 -0.00004 0.00027
|
|
65 10D+1 -0.00001 0.00000 0.00000 0.00000 0.00010
|
|
66 10D-1 0.00000 -0.00001 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 -0.00006 0.00054 0.00000
|
|
70 11D+1 -0.00020 0.00000 0.00000 0.00000 0.00029
|
|
71 11D-1 0.00000 -0.00020 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 0.00006 0.00014 0.00000
|
|
75 12D+1 0.00029 0.00000 0.00000 0.00000 0.00004
|
|
76 12D-1 0.00000 0.00029 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 -0.00001 0.00014 0.00000
|
|
80 13F+1 -0.00003 0.00000 0.00000 0.00000 0.00006
|
|
81 13F-1 0.00000 -0.00003 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 -0.00001 0.00004 0.00000
|
|
87 14F+1 -0.00008 0.00000 0.00000 0.00000 0.00004
|
|
88 14F-1 0.00000 -0.00008 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 0.00010
|
|
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 0.00107
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00090
|
|
71 11D-1 0.00029 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 0.00032 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
76 12D-1 0.00004 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 0.00029 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
81 13F-1 0.00006 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 0.00009 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
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
|
|
71 72 73 74 75
|
|
71 11D-1 0.00090
|
|
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 0.00029
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
76 12D-1 0.00008 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 0.00010 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
81 13F-1 0.00019 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
|
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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 0.00000 0.00000 0.00002 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
76 77 78 79 80
|
|
76 12D-1 0.00010
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|
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 0.00008
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
81 13F-1 0.00002 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 0.00002 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
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
|
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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
|
|
81 82 83 84 85
|
|
81 13F-1 0.00004
|
|
82 13F+2 0.00000 0.00000
|
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83 13F-2 0.00000 0.00000 0.00000
|
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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 0.00003 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 0.00001
|
|
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
|
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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 1.00222
|
|
2 2S -0.12904 0.29987
|
|
3 3S 0.00820 0.08506 0.02628
|
|
4 4S -0.09023 0.23199 0.06724 0.20763
|
|
5 5S -0.00882 0.01886 0.00549 0.01981 0.00218
|
|
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 -0.01549 0.03717 0.01211 0.06833 0.00920
|
|
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 -0.01199 0.04125 0.01389 0.08081 0.01102
|
|
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 -0.00361 0.01017 0.00369 0.02534 0.00338
|
|
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 0.00041 -0.00056 -0.00017 -0.00103 -0.00016
|
|
18 10D 0 -0.00006 0.00017 -0.00005 -0.00251 -0.00046
|
|
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 -0.00222 0.00216 0.00036 -0.00344 -0.00077
|
|
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 -0.00067 0.00280 0.00078 0.00148 0.00011
|
|
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 0.00069 -0.00120 -0.00028 0.00042 0.00016
|
|
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
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|
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 0.00049 -0.00078 -0.00020 -0.00018 0.00003
|
|
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 O 1S 0.00051 0.00337 0.00101 0.02713 0.00672
|
|
48 2S 0.00337 -0.01319 -0.00543 -0.06964 -0.01351
|
|
49 3S 0.00101 -0.00543 -0.00206 -0.02044 -0.00377
|
|
50 4S 0.02713 -0.06964 -0.02044 -0.08310 -0.01135
|
|
51 5S 0.00672 -0.01351 -0.00377 -0.01135 -0.00117
|
|
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 -0.01259 0.02920 0.00708 -0.00438 -0.00233
|
|
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 -0.01210 0.03174 0.00753 -0.01041 -0.00348
|
|
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 0.00797 -0.01841 -0.00603 -0.03326 -0.00423
|
|
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 0.00157 -0.00303 -0.00085 -0.00242 -0.00021
|
|
64 10D 0 -0.00136 0.00355 0.00093 0.00074 -0.00011
|
|
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 -0.00154 0.00609 0.00161 0.00038 -0.00037
|
|
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 0.00258 -0.00513 -0.00152 -0.00617 -0.00071
|
|
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 -0.00053 0.00130 0.00032 -0.00032 -0.00015
|
|
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 0.00010 0.00066 0.00019 0.00007 -0.00004
|
|
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 0.06165
|
|
7 6PY 0.00000 0.06165
|
|
8 6PZ 0.00000 0.00000 0.07865
|
|
9 7PX 0.07972 0.00000 0.00000 0.10309
|
|
10 7PY 0.00000 0.07972 0.00000 0.00000 0.10309
|
|
11 7PZ 0.00000 0.00000 0.09784 0.00000 0.00000
|
|
12 8PX 0.04690 0.00000 0.00000 0.06065 0.00000
|
|
13 8PY 0.00000 0.04690 0.00000 0.00000 0.06065
|
|
14 8PZ 0.00000 0.00000 0.04400 0.00000 0.00000
|
|
15 9PX 0.00141 0.00000 0.00000 0.00183 0.00000
|
|
16 9PY 0.00000 0.00141 0.00000 0.00000 0.00183
|
|
17 9PZ 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00437 0.00000 0.00000
|
|
19 10D+1 -0.00240 0.00000 0.00000 -0.00311 0.00000
|
|
20 10D-1 0.00000 -0.00240 0.00000 0.00000 -0.00311
|
|
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 -0.00841 0.00000 0.00000
|
|
24 11D+1 -0.00694 0.00000 0.00000 -0.00898 0.00000
|
|
25 11D-1 0.00000 -0.00694 0.00000 0.00000 -0.00898
|
|
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 -0.00273 0.00000 0.00000
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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
|
|
51 52 53 54 55
|
|
51 5S 0.00218
|
|
52 6PX 0.00000 0.06165
|
|
53 6PY 0.00000 0.00000 0.06165
|
|
54 6PZ -0.00920 0.00000 0.00000 0.07865
|
|
55 7PX 0.00000 0.07972 0.00000 0.00000 0.10309
|
|
56 7PY 0.00000 0.00000 0.07972 0.00000 0.00000
|
|
57 7PZ -0.01102 0.00000 0.00000 0.09784 0.00000
|
|
58 8PX 0.00000 0.04690 0.00000 0.00000 0.06065
|
|
59 8PY 0.00000 0.00000 0.04690 0.00000 0.00000
|
|
60 8PZ -0.00338 0.00000 0.00000 0.04400 0.00000
|
|
61 9PX 0.00000 0.00141 0.00000 0.00000 0.00183
|
|
62 9PY 0.00000 0.00000 0.00141 0.00000 0.00000
|
|
63 9PZ 0.00016 0.00000 0.00000 -0.00036 0.00000
|
|
64 10D 0 -0.00046 0.00000 0.00000 0.00437 0.00000
|
|
65 10D+1 0.00000 0.00240 0.00000 0.00000 0.00311
|
|
66 10D-1 0.00000 0.00000 0.00240 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 -0.00077 0.00000 0.00000 0.00841 0.00000
|
|
70 11D+1 0.00000 0.00694 0.00000 0.00000 0.00898
|
|
71 11D-1 0.00000 0.00000 0.00694 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 0.00011 0.00000 0.00000 0.00273 0.00000
|
|
75 12D+1 0.00000 0.00150 0.00000 0.00000 0.00194
|
|
76 12D-1 0.00000 0.00000 0.00150 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 -0.00016 0.00000 0.00000 0.00223 0.00000
|
|
80 13F+1 0.00000 0.00146 0.00000 0.00000 0.00189
|
|
81 13F-1 0.00000 0.00000 0.00146 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 -0.00003 0.00000 0.00000 0.00056 0.00000
|
|
87 14F+1 0.00000 0.00090 0.00000 0.00000 0.00117
|
|
88 14F-1 0.00000 0.00000 0.00090 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 0.10309
|
|
57 7PZ 0.00000 0.12189
|
|
58 8PX 0.00000 0.00000 0.03568
|
|
59 8PY 0.06065 0.00000 0.00000 0.03568
|
|
60 8PZ 0.00000 0.05547 0.00000 0.00000 0.02919
|
|
61 9PX 0.00000 0.00000 0.00107 0.00000 0.00000
|
|
62 9PY 0.00183 0.00000 0.00000 0.00107 0.00000
|
|
63 9PZ 0.00000 -0.00039 0.00000 0.00000 0.00016
|
|
64 10D 0 0.00000 0.00545 0.00000 0.00000 0.00230
|
|
65 10D+1 0.00000 0.00000 0.00183 0.00000 0.00000
|
|
66 10D-1 0.00311 0.00000 0.00000 0.00183 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 0.01053 0.00000 0.00000 0.00458
|
|
70 11D+1 0.00000 0.00000 0.00528 0.00000 0.00000
|
|
71 11D-1 0.00898 0.00000 0.00000 0.00528 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 0.00357 0.00000 0.00000 0.00242
|
|
75 12D+1 0.00000 0.00000 0.00114 0.00000 0.00000
|
|
76 12D-1 0.00194 0.00000 0.00000 0.00114 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 0.00128
|
|
80 13F+1 0.00000 0.00000 0.00111 0.00000 0.00000
|
|
81 13F-1 0.00189 0.00000 0.00000 0.00111 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 0.00071 0.00000 0.00000 0.00030
|
|
87 14F+1 0.00000 0.00000 0.00069 0.00000 0.00000
|
|
88 14F-1 0.00117 0.00000 0.00000 0.00069 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 0.00003
|
|
62 9PY 0.00000 0.00003
|
|
63 9PZ 0.00000 0.00000 0.00003
|
|
64 10D 0 0.00000 0.00000 -0.00004 0.00027
|
|
65 10D+1 0.00006 0.00000 0.00000 0.00000 0.00009
|
|
66 10D-1 0.00000 0.00006 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 -0.00006 0.00054 0.00000
|
|
70 11D+1 0.00016 0.00000 0.00000 0.00000 0.00027
|
|
71 11D-1 0.00000 0.00016 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 0.00006 0.00014 0.00000
|
|
75 12D+1 0.00003 0.00000 0.00000 0.00000 0.00006
|
|
76 12D-1 0.00000 0.00003 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 -0.00001 0.00014 0.00000
|
|
80 13F+1 0.00003 0.00000 0.00000 0.00000 0.00006
|
|
81 13F-1 0.00000 0.00003 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 -0.00001 0.00004 0.00000
|
|
87 14F+1 0.00002 0.00000 0.00000 0.00000 0.00004
|
|
88 14F-1 0.00000 0.00002 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 0.00009
|
|
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 0.00107
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00078
|
|
71 11D-1 0.00027 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 0.00032 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
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 0.00029 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
81 13F-1 0.00006 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 0.00009 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
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
|
|
71 72 73 74 75
|
|
71 11D-1 0.00078
|
|
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 0.00029
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
76 12D-1 0.00017 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 0.00010 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
81 13F-1 0.00016 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 0.00002 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
88 14F-1 0.00010 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 0.00004
|
|
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 0.00008
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
81 13F-1 0.00004 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 0.00002 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
88 14F-1 0.00002 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 0.00003
|
|
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 0.00002 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 0.00001
|
|
87 14F+1 0.00000 0.00001
|
|
88 14F-1 0.00000 0.00000 0.00001
|
|
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 2.00444
|
|
2 2S -0.02648 0.59973
|
|
3 3S 0.00869 0.12835 0.05256
|
|
4 4S -0.02668 0.38483 0.07037 0.41525
|
|
5 5S -0.00111 0.01763 0.00272 0.03103 0.00436
|
|
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 O 1S 0.00000 0.00008 0.00000 0.00240 0.00058
|
|
48 2S 0.00008 -0.00487 -0.00076 -0.04667 -0.00895
|
|
49 3S 0.00000 -0.00076 -0.00004 -0.00719 -0.00129
|
|
50 4S 0.00240 -0.04667 -0.00719 -0.08945 -0.01327
|
|
51 5S 0.00058 -0.00895 -0.00129 -0.01327 -0.00194
|
|
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 -0.00001 0.00424 0.00020 -0.00072 -0.00012
|
|
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 -0.00086 0.02004 0.00254 -0.00639 -0.00079
|
|
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 0.00152 -0.02022 -0.00413 -0.04106 -0.00281
|
|
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 0.00014 -0.00191 -0.00029 -0.00241 -0.00021
|
|
64 10D 0 0.00000 0.00054 0.00005 0.00005 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 -0.00027 0.00444 0.00096 0.00014 -0.00002
|
|
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 0.00058 -0.00516 -0.00113 -0.00489 -0.00015
|
|
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 -0.00002 0.00031 0.00007 -0.00002 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 0.00003 0.00046 0.00016 0.00002 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
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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 0.00000
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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 0.00000 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 0.00000
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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 0.00000 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 0.00000 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 0.00000
|
|
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
|
|
51 52 53 54 55
|
|
51 5S 0.00436
|
|
52 6PX 0.00000 0.21359
|
|
53 6PY 0.00000 0.00000 0.21359
|
|
54 6PZ 0.00000 0.00000 0.00000 0.15731
|
|
55 7PX 0.00000 0.16473 0.00000 0.00000 0.35273
|
|
56 7PY 0.00000 0.00000 0.16473 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.11744 0.00000
|
|
58 8PX 0.00000 0.03775 0.00000 0.00000 0.15438
|
|
59 8PY 0.00000 0.00000 0.03775 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.01797 0.00000
|
|
61 9PX 0.00000 0.00060 0.00000 0.00000 0.00332
|
|
62 9PY 0.00000 0.00000 0.00060 0.00000 0.00000
|
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63 9PZ 0.00000 0.00000 0.00000 -0.00003 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 0.00000
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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 0.00000 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 0.00000
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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 0.00000 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 0.00000 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 0.00000
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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 0.00000 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 0.00000
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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 0.00000
|
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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 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 0.35273
|
|
57 7PZ 0.00000 0.24378
|
|
58 8PX 0.00000 0.00000 0.16327
|
|
59 8PY 0.15438 0.00000 0.00000 0.16327
|
|
60 8PZ 0.00000 0.07216 0.00000 0.00000 0.05838
|
|
61 9PX 0.00000 0.00000 0.00740 0.00000 0.00000
|
|
62 9PY 0.00332 0.00000 0.00000 0.00740 0.00000
|
|
63 9PZ 0.00000 -0.00016 0.00000 0.00000 0.00020
|
|
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 0.00000
|
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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 0.00000 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 0.00000
|
|
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
|
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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 0.00000
|
|
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 0.00111
|
|
62 9PY 0.00000 0.00111
|
|
63 9PZ 0.00000 0.00000 0.00006
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00055
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
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 0.00055 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
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 0.00004 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
|
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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 0.00000 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 0.00019
|
|
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 0.00213
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00169
|
|
71 11D-1 0.00029 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 0.00038 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
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 0.00169
|
|
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 0.00057
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
76 12D-1 0.00015 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 0.00013
|
|
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 0.00016
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
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 0.00003 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
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 0.00007
|
|
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 0.00003 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 0.00002
|
|
87 14F+1 0.00000 0.00004
|
|
88 14F-1 0.00000 0.00000 0.00004
|
|
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 1.96303 0.98151 0.98151 0.00000
|
|
2 2S 1.04564 0.52282 0.52282 0.00000
|
|
3 3S 0.25183 0.12592 0.12592 0.00000
|
|
4 4S 0.66537 0.33269 0.33269 0.00000
|
|
5 5S 0.02566 0.01283 0.01283 0.00000
|
|
6 6PX 0.42114 0.29439 0.12676 0.16763
|
|
7 6PY 0.42114 0.29439 0.12676 0.16763
|
|
8 6PZ 0.33651 0.16826 0.16826 0.00000
|
|
9 7PX 0.69658 0.46515 0.23143 0.23372
|
|
10 7PY 0.69658 0.46515 0.23143 0.23372
|
|
11 7PZ 0.59214 0.29607 0.29607 0.00000
|
|
12 8PX 0.35359 0.22459 0.12900 0.09559
|
|
13 8PY 0.35359 0.22459 0.12900 0.09559
|
|
14 8PZ 0.11333 0.05666 0.05666 0.00000
|
|
15 9PX 0.00628 0.00423 0.00205 0.00218
|
|
16 9PY 0.00628 0.00423 0.00205 0.00218
|
|
17 9PZ -0.00470 -0.00235 -0.00235 0.00000
|
|
18 10D 0 0.00354 0.00177 0.00177 0.00000
|
|
19 10D+1 0.00131 0.00070 0.00061 0.00010
|
|
20 10D-1 0.00131 0.00070 0.00061 0.00010
|
|
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 0.01685 0.00843 0.00843 0.00000
|
|
24 11D+1 0.01614 0.00944 0.00671 0.00273
|
|
25 11D-1 0.01614 0.00944 0.00671 0.00273
|
|
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 -0.01195 -0.00598 -0.00598 0.00000
|
|
29 12D+1 0.00076 -0.00120 0.00196 -0.00316
|
|
30 12D-1 0.00076 -0.00120 0.00196 -0.00316
|
|
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 0.00193 0.00097 0.00097 0.00000
|
|
34 13F+1 0.00122 0.00070 0.00052 0.00018
|
|
35 13F-1 0.00122 0.00070 0.00052 0.00018
|
|
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 0.00081 0.00040 0.00040 0.00000
|
|
41 14F+1 0.00297 0.00200 0.00097 0.00103
|
|
42 14F-1 0.00297 0.00200 0.00097 0.00103
|
|
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 O 1S 1.96303 0.98151 0.98151 0.00000
|
|
48 2S 1.04564 0.52282 0.52282 0.00000
|
|
49 3S 0.25183 0.12592 0.12592 0.00000
|
|
50 4S 0.66537 0.33269 0.33269 0.00000
|
|
51 5S 0.02566 0.01283 0.01283 0.00000
|
|
52 6PX 0.42114 0.29439 0.12676 0.16763
|
|
53 6PY 0.42114 0.29439 0.12676 0.16763
|
|
54 6PZ 0.33651 0.16826 0.16826 0.00000
|
|
55 7PX 0.69658 0.46515 0.23143 0.23372
|
|
56 7PY 0.69658 0.46515 0.23143 0.23372
|
|
57 7PZ 0.59214 0.29607 0.29607 0.00000
|
|
58 8PX 0.35359 0.22459 0.12900 0.09559
|
|
59 8PY 0.35359 0.22459 0.12900 0.09559
|
|
60 8PZ 0.11333 0.05666 0.05666 0.00000
|
|
61 9PX 0.00628 0.00423 0.00205 0.00218
|
|
62 9PY 0.00628 0.00423 0.00205 0.00218
|
|
63 9PZ -0.00470 -0.00235 -0.00235 0.00000
|
|
64 10D 0 0.00354 0.00177 0.00177 0.00000
|
|
65 10D+1 0.00131 0.00070 0.00061 0.00010
|
|
66 10D-1 0.00131 0.00070 0.00061 0.00010
|
|
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 0.01685 0.00843 0.00843 0.00000
|
|
70 11D+1 0.01614 0.00944 0.00671 0.00273
|
|
71 11D-1 0.01614 0.00944 0.00671 0.00273
|
|
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 -0.01195 -0.00598 -0.00598 0.00000
|
|
75 12D+1 0.00076 -0.00120 0.00196 -0.00316
|
|
76 12D-1 0.00076 -0.00120 0.00196 -0.00316
|
|
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 0.00193 0.00097 0.00097 0.00000
|
|
80 13F+1 0.00122 0.00070 0.00052 0.00018
|
|
81 13F-1 0.00122 0.00070 0.00052 0.00018
|
|
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 0.00081 0.00040 0.00040 0.00000
|
|
87 14F+1 0.00297 0.00200 0.00097 0.00103
|
|
88 14F-1 0.00297 0.00200 0.00097 0.00103
|
|
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 8.075516 -0.075516
|
|
2 O -0.075516 8.075516
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 O 1.348720 -0.348720
|
|
2 O -0.348720 1.348720
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O 0.000000 1.000000
|
|
2 O 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O 0.000000 1.000000
|
|
2 O 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 43.3918
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -10.0262 YY= -10.0262 ZZ= -10.3491
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.1076 YY= 0.1076 ZZ= -0.2152
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -7.1743 YYYY= -7.1743 ZZZZ= -28.1809 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.3914 XXZZ= -6.1601 YYZZ= -6.1601
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.807327834277D+01 E-N=-4.109995725236D+02 KE= 1.493450397355D+02
|
|
Symmetry AG KE= 6.945562522300D+01
|
|
Symmetry B1G KE= 1.055013133999D-33
|
|
Symmetry B2G KE= 3.013562030161D+00
|
|
Symmetry B3G KE= 3.013562030161D+00
|
|
Symmetry AU KE= 2.047885033684D-32
|
|
Symmetry B1U KE= 6.505338153949D+01
|
|
Symmetry B2U KE= 4.404454456325D+00
|
|
Symmetry B3U KE= 4.404454456325D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -20.754155 29.206520
|
|
2 (SGU)--O -20.753554 29.209250
|
|
3 (SGG)--O -1.707383 2.871157
|
|
4 (SGU)--O -1.190272 3.317441
|
|
5 (SGG)--O -0.822798 2.650136
|
|
6 (PIU)--O -0.822798 2.202227
|
|
7 (PIU)--O -0.769937 2.202227
|
|
8 (PIG)--O -0.532140 3.013562
|
|
9 (PIG)--O -0.532140 3.013562
|
|
10 (SGU)--V 0.098771 0.173387
|
|
11 (SGG)--V 0.141278 0.348222
|
|
12 (PIU)--V 0.151019 0.270414
|
|
13 (PIU)--V 0.151019 0.270414
|
|
14 (PIG)--V 0.199392 0.271119
|
|
15 (PIG)--V 0.199392 0.271119
|
|
16 (SGG)--V 0.203001 0.288965
|
|
17 (SGU)--V 0.322040 0.795497
|
|
18 (SGU)--V 0.482722 2.932735
|
|
19 (DLTG)--V 0.565132 0.684072
|
|
20 (DLTG)--V 0.565132 0.684072
|
|
21 (SGG)--V 0.666197 0.972979
|
|
22 (PIU)--V 0.750779 0.903499
|
|
23 (PIU)--V 0.750779 0.903499
|
|
24 (DLTU)--V 0.789953 0.864011
|
|
25 (DLTU)--V 0.789953 0.864011
|
|
26 (PIG)--V 0.801669 1.263691
|
|
27 (PIG)--V 0.801669 1.263691
|
|
28 (SGU)--V 0.850945 1.759725
|
|
29 (PIU)--V 0.876254 1.974559
|
|
30 (PIU)--V 0.876254 1.974559
|
|
31 (SGG)--V 0.963754 2.078966
|
|
32 (SGU)--V 0.988281 2.480073
|
|
33 (PIG)--V 1.144052 1.624781
|
|
34 (PIG)--V 1.144052 1.624781
|
|
35 (SGG)--V 1.561089 2.417509
|
|
36 (DLTG)--V 1.839739 2.379762
|
|
37 (DLTG)--V 1.839739 2.379762
|
|
38 (PHIU)--V 1.862320 2.023854
|
|
39 (PHIU)--V 1.862320 2.023854
|
|
40 (PIU)--V 1.895235 2.786016
|
|
41 (PIU)--V 1.895235 2.786016
|
|
42 (DLTU)--V 2.150986 2.709467
|
|
43 (DLTU)--V 2.150986 2.709467
|
|
44 (SGG)--V 2.178289 2.802827
|
|
45 (DLTG)--V 2.192020 2.506852
|
|
46 (DLTG)--V 2.192020 2.506852
|
|
47 (PHIG)--V 2.247579 2.392590
|
|
48 (PHIG)--V 2.247579 2.392590
|
|
49 (PIG)--V 2.306565 2.650179
|
|
50 (PIG)--V 2.306565 2.650179
|
|
51 (SGU)--V 2.334522 3.661487
|
|
52 (SGU)--V 2.656281 4.378902
|
|
53 (PIU)--V 2.681931 3.062297
|
|
54 (PIU)--V 2.681931 3.062297
|
|
55 (DLTU)--V 2.825053 3.121534
|
|
56 (DLTU)--V 2.825053 3.121534
|
|
57 (SGU)--V 2.888788 4.167766
|
|
58 (PIG)--V 3.079734 4.715052
|
|
59 (PIG)--V 3.079734 4.715052
|
|
60 (SGG)--V 3.489451 6.288267
|
|
61 (PIU)--V 4.069885 9.387017
|
|
62 (PIU)--V 4.069885 9.387017
|
|
63 (SGG)--V 4.394378 10.089605
|
|
64 (PIG)--V 4.910429 9.319176
|
|
65 (PIG)--V 4.910429 9.319176
|
|
66 (PIU)--V 5.926911 7.157086
|
|
67 (PIU)--V 5.926911 7.157086
|
|
68 (SGG)--V 5.996791 7.952326
|
|
69 (DLTG)--V 6.065290 7.116556
|
|
70 (DLTG)--V 6.065290 7.116556
|
|
71 (SGU)--V 6.195554 8.951053
|
|
72 (PHIU)--V 6.285257 7.322767
|
|
73 (PHIU)--V 6.285257 7.322767
|
|
74 (PHIG)--V 6.477380 7.529466
|
|
75 (PHIG)--V 6.477380 7.529466
|
|
76 (SGU)--V 6.798732 10.999128
|
|
77 (DLTG)--V 6.841086 9.555907
|
|
78 (DLTG)--V 6.841086 9.555907
|
|
79 (DLTU)--V 6.919749 8.050062
|
|
80 (DLTU)--V 6.919749 8.050062
|
|
81 (DLTU)--V 6.999979 9.669541
|
|
82 (DLTU)--V 6.999979 9.669541
|
|
83 (PIU)--V 7.162642 9.750216
|
|
84 (PIU)--V 7.162642 9.750216
|
|
85 (PIG)--V 7.439379 10.232703
|
|
86 (PIG)--V 7.439379 10.232703
|
|
87 (PIG)--V 7.760663 9.088943
|
|
88 (PIG)--V 7.760663 9.088943
|
|
89 (SGG)--V 7.961155 11.548382
|
|
90 (SGU)--V 8.285344 12.858759
|
|
91 (SGG)--V 12.620974 34.106457
|
|
92 (SGU)--V 14.373623 37.970754
|
|
Total kinetic energy from orbitals= 1.553721637958D+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 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.101294 1.101294 -2.202587
|
|
2 Atom 1.101294 1.101294 -2.202587
|
|
--------------------------------------------------------
|
|
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 -2.2026 159.378 56.870 53.163 0.0000 0.0000 1.0000
|
|
1 O(17) Bbb 1.1013 -79.689 -28.435 -26.581 1.0000 0.0000 0.0000
|
|
Bcc 1.1013 -79.689 -28.435 -26.581 0.0000 1.0000 0.0000
|
|
|
|
Baa -2.2026 159.378 56.870 53.163 0.0000 0.0000 1.0000
|
|
2 O(17) Bbb 1.1013 -79.689 -28.435 -26.581 1.0000 0.0000 0.0000
|
|
Bcc 1.1013 -79.689 -28.435 -26.581 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 09:03:10 2019, MaxMem= 13421772800 cpu: 9.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\O2(3)\LOOS\05-Apr-201
|
|
9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\O\O,1,1.206390
|
|
68\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-149.6549326\MP2=-150.1384
|
|
126\MP3=-150.1130616\PUHF=-149.6549326\PMP2-0=-150.1384126\MP4SDQ=-150
|
|
.1247147\CCSD=-150.1204361\CCSD(T)=-150.140629\RMSD=6.016e-10\PG=D*H [
|
|
C*(O1.O1)]\\@
|
|
|
|
|
|
HEAVEN'S NET CASTS WIDE.
|
|
THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH.
|
|
|
|
-- LAO-TSU
|
|
Job cpu time: 0 days 4 hours 34 minutes 20.6 seconds.
|
|
File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 09:03:10 2019.
|