4347 lines
284 KiB
Plaintext
4347 lines
284 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=O.inp
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Output=O.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42970/Gau-13546.inp" -scrdir="/mnt/beegfs/tmpdir/42970/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 13547.
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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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4-Apr-2019
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******************************************
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVQZ 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=2,7=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 Thu Apr 4 10:18:46 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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O
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 16
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AtmWgt= 15.9949146
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 8.0000000
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Leave Link 101 at Thu Apr 4 10:18:46 2019, MaxMem= 33554432 cpu: 0.3
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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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---------------------------------------------------------------------
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Stoichiometry O(3)
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Framework group OH[O(O)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Thu Apr 4 10:18:46 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 38 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.6142000000D+05 0.1555184099D-03
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0.9199000000D+04 0.1184405834D-02
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0.2091000000D+04 0.6248769097D-02
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0.5909000000D+03 0.2559127665D-01
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0.1923000000D+03 0.8775669353D-01
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0.6932000000D+02 0.2307291002D+00
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0.2697000000D+02 0.4428043050D+00
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0.1110000000D+02 0.3336804620D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.9199000000D+04 -0.7858278867D-05
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0.5909000000D+03 -0.4745929019D-03
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0.1923000000D+03 -0.2159162994D-02
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0.6932000000D+02 -0.2375420471D-01
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0.2697000000D+02 -0.1019215293D+00
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0.1110000000D+02 -0.4532285868D+00
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0.4682000000D+01 -0.4847930118D+00
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1428000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.5547000000D+00 0.1000000000D+01
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Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.2067000000D+00 0.1000000000D+01
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Atom O1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.6959000000D-01 0.1000000000D+01
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Atom O1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.6342000000D+02 0.3132750252D-01
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0.1466000000D+02 0.2166542485D+00
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0.4459000000D+01 0.8352428422D+00
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Atom O1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.1531000000D+01 0.1000000000D+01
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Atom O1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.5302000000D+00 0.1000000000D+01
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Atom O1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.1750000000D+00 0.1000000000D+01
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Atom O1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.5348000000D-01 0.1000000000D+01
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Atom O1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.3775000000D+01 0.1000000000D+01
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Atom O1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.1300000000D+01 0.1000000000D+01
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Atom O1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.4440000000D+00 0.1000000000D+01
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Atom O1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
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0.1540000000D+00 0.1000000000D+01
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Atom O1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
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0.2666000000D+01 0.1000000000D+01
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Atom O1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
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0.8590000000D+00 0.1000000000D+01
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Atom O1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
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0.3240000000D+00 0.1000000000D+01
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Atom O1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
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0.1846000000D+01 0.1000000000D+01
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Atom O1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
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0.7140000000D+00 0.1000000000D+01
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There are 30 symmetry adapted cartesian basis functions of AG symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 3 symmetry adapted cartesian basis functions of AU symmetry.
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There are 14 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 14 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 14 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 20 symmetry adapted basis functions of AG symmetry.
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There are 8 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 8 symmetry adapted basis functions of B3G symmetry.
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There are 3 symmetry adapted basis functions of AU symmetry.
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There are 11 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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80 basis functions, 124 primitive gaussians, 105 cartesian basis functions
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5 alpha electrons 3 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Apr 4 10:18:47 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 80 RedAO= T EigKep= 4.80D-02 NBF= 20 8 8 8 3 11 11 11
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NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 3 11 11 11
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Leave Link 302 at Thu Apr 4 10:18:48 2019, MaxMem= 33554432 cpu: 0.4
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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 Thu Apr 4 10:18:48 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.35D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+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= -74.6257993153843
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
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Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G)
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(EG) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (?A)
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(A2U) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U)
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(T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
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(T1G) (T1G) (T1G) (A1G) (?A) (?A) (?A) (?A) (?A)
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(?A) (A2U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U)
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(T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G)
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(T1G) (T1G) (?A) (?A) (?A) (?A) (?A) (A2U) (?A)
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(EG) (EG) (T2G) (T2G) (T2G) (A1G)
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Leave Link 401 at Thu Apr 4 10:18:48 2019, MaxMem= 33554432 cpu: 0.5
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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=9851027.
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IVT= 53955 IEndB= 53955 NGot= 33554432 MDV= 32147206
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LenX= 32147206 LenY= 32135740
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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= 3240 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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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -74.7922797411065
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DIIS: error= 7.85D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -74.7922797411065 IErMin= 1 ErrMin= 7.85D-02
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ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 1.11D-01
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IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-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= 0.350 Goal= None Shift= 0.000
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GapD= 0.350 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=1.44D-03 MaxDP=3.54D-02 OVMax= 1.16D-01
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Cycle 2 Pass 1 IDiag 1:
|
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.7985287638932 Delta-E= -0.006249022787 Rises=F Damp=T
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DIIS: error= 3.74D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -74.7985287638932 IErMin= 2 ErrMin= 3.74D-02
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||
|
ErrMax= 3.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-02 BMatP= 1.11D-01
|
||
|
IDIUse=3 WtCom= 6.26D-01 WtEn= 3.74D-01
|
||
|
Coeff-Com: -0.606D+00 0.161D+01
|
||
|
Coeff-En: 0.224D+00 0.776D+00
|
||
|
Coeff: -0.295D+00 0.130D+01
|
||
|
Gap= 0.297 Goal= None Shift= 0.000
|
||
|
RMSDP=1.69D-03 MaxDP=6.20D-02 DE=-6.25D-03 OVMax= 1.69D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -74.7912107261355 Delta-E= 0.007318037758 Rises=F Damp=F
|
||
|
DIIS: error= 3.46D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 2 EnMin= -74.7985287638932 IErMin= 3 ErrMin= 3.46D-02
|
||
|
ErrMax= 3.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 2.87D-02
|
||
|
IDIUse=3 WtCom= 6.54D-01 WtEn= 3.46D-01
|
||
|
Coeff-Com: -0.481D+00 0.919D+00 0.562D+00
|
||
|
Coeff-En: 0.000D+00 0.623D+00 0.377D+00
|
||
|
Coeff: -0.314D+00 0.816D+00 0.498D+00
|
||
|
Gap= 0.325 Goal= None Shift= 0.000
|
||
|
RMSDP=1.33D-03 MaxDP=4.90D-02 DE= 7.32D-03 OVMax= 9.68D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -74.8099811109999 Delta-E= -0.018770384864 Rises=F Damp=F
|
||
|
DIIS: error= 7.53D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -74.8099811109999 IErMin= 4 ErrMin= 7.53D-03
|
||
|
ErrMax= 7.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-04 BMatP= 1.47D-02
|
||
|
IDIUse=3 WtCom= 9.25D-01 WtEn= 7.53D-02
|
||
|
Coeff-Com: -0.266D+00 0.497D+00 0.208D+00 0.561D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.246D+00 0.460D+00 0.192D+00 0.594D+00
|
||
|
Gap= 0.320 Goal= None Shift= 0.000
|
||
|
RMSDP=1.27D-04 MaxDP=4.68D-03 DE=-1.88D-02 OVMax= 9.70D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -74.8106070409799 Delta-E= -0.000625929980 Rises=F Damp=F
|
||
|
DIIS: error= 5.61D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -74.8106070409799 IErMin= 5 ErrMin= 5.61D-03
|
||
|
ErrMax= 5.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 7.43D-04
|
||
|
IDIUse=3 WtCom= 9.44D-01 WtEn= 5.61D-02
|
||
|
Coeff-Com: -0.129D+00 0.250D+00 0.784D-01-0.554D+00 0.135D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.122D+00 0.236D+00 0.740D-01-0.523D+00 0.134D+01
|
||
|
Gap= 0.316 Goal= None Shift= 0.000
|
||
|
RMSDP=9.57D-05 MaxDP=2.86D-03 DE=-6.26D-04 OVMax= 7.91D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -74.8109188273448 Delta-E= -0.000311786365 Rises=F Damp=F
|
||
|
DIIS: error= 3.00D-03 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -74.8109188273448 IErMin= 6 ErrMin= 3.00D-03
|
||
|
ErrMax= 3.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-05 BMatP= 3.05D-04
|
||
|
IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02
|
||
|
Coeff-Com: 0.529D-01-0.945D-01-0.725D-01-0.125D+00-0.948D+00 0.219D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.513D-01-0.917D-01-0.704D-01-0.121D+00-0.920D+00 0.215D+01
|
||
|
Gap= 0.311 Goal= None Shift= 0.000
|
||
|
RMSDP=1.84D-04 MaxDP=6.28D-03 DE=-3.12D-04 OVMax= 1.57D-02
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -74.8110279155690 Delta-E= -0.000109088224 Rises=F Damp=F
|
||
|
DIIS: error= 1.31D-03 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -74.8110279155690 IErMin= 7 ErrMin= 1.31D-03
|
||
|
ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 9.15D-05
|
||
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02
|
||
|
Coeff-Com: 0.645D-02-0.126D-01 0.142D-02 0.559D-01-0.343D+00 0.663D+00
|
||
|
Coeff-Com: 0.629D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.237D+00
|
||
|
Coeff-En: 0.763D+00
|
||
|
Coeff: 0.637D-02-0.124D-01 0.140D-02 0.552D-01-0.338D+00 0.657D+00
|
||
|
Coeff: 0.630D+00
|
||
|
Gap= 0.314 Goal= None Shift= 0.000
|
||
|
RMSDP=6.09D-05 MaxDP=2.27D-03 DE=-1.09D-04 OVMax= 4.90D-03
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -74.8110635916029 Delta-E= -0.000035676034 Rises=F Damp=F
|
||
|
DIIS: error= 1.36D-04 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -74.8110635916029 IErMin= 8 ErrMin= 1.36D-04
|
||
|
ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 2.26D-05
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
|
||
|
Coeff-Com: 0.161D-02-0.320D-02-0.113D-02 0.635D-02 0.321D-01-0.756D-01
|
||
|
Coeff-Com: -0.899D-01 0.113D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.161D-02-0.319D-02-0.113D-02 0.634D-02 0.321D-01-0.755D-01
|
||
|
Coeff: -0.898D-01 0.113D+01
|
||
|
Gap= 0.314 Goal= None Shift= 0.000
|
||
|
RMSDP=3.77D-06 MaxDP=1.11D-04 DE=-3.57D-05 OVMax= 3.21D-04
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -74.8110638519648 Delta-E= -0.000000260362 Rises=F Damp=F
|
||
|
DIIS: error= 3.75D-05 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -74.8110638519648 IErMin= 9 ErrMin= 3.75D-05
|
||
|
ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.00D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.539D-04 0.120D-03-0.973D-04-0.299D-03-0.413D-02 0.920D-02
|
||
|
Coeff-Com: -0.165D-01-0.204D+00 0.122D+01
|
||
|
Coeff: -0.539D-04 0.120D-03-0.973D-04-0.299D-03-0.413D-02 0.920D-02
|
||
|
Coeff: -0.165D-01-0.204D+00 0.122D+01
|
||
|
Gap= 0.314 Goal= None Shift= 0.000
|
||
|
RMSDP=1.76D-06 MaxDP=6.22D-05 DE=-2.60D-07 OVMax= 1.48D-04
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -74.8110638785982 Delta-E= -0.000000026633 Rises=F Damp=F
|
||
|
DIIS: error= 1.09D-06 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -74.8110638785982 IErMin=10 ErrMin= 1.09D-06
|
||
|
ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.72D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.339D-05 0.674D-05-0.156D-04-0.142D-03 0.723D-03-0.149D-02
|
||
|
Coeff-Com: -0.112D-03 0.260D-01-0.116D+00 0.109D+01
|
||
|
Coeff: -0.339D-05 0.674D-05-0.156D-04-0.142D-03 0.723D-03-0.149D-02
|
||
|
Coeff: -0.112D-03 0.260D-01-0.116D+00 0.109D+01
|
||
|
Gap= 0.314 Goal= None Shift= 0.000
|
||
|
RMSDP=3.61D-08 MaxDP=1.12D-06 DE=-2.66D-08 OVMax= 3.16D-06
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -74.8110638786132 Delta-E= -0.000000000015 Rises=F Damp=F
|
||
|
DIIS: error= 4.02D-08 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -74.8110638786132 IErMin=11 ErrMin= 4.02D-08
|
||
|
ErrMax= 4.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-14 BMatP= 1.24D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.347D-06 0.828D-06-0.805D-06-0.651D-05-0.220D-04 0.712D-04
|
||
|
Coeff-Com: -0.163D-03-0.158D-02 0.914D-02-0.116D+00 0.111D+01
|
||
|
Coeff: -0.347D-06 0.828D-06-0.805D-06-0.651D-05-0.220D-04 0.712D-04
|
||
|
Coeff: -0.163D-03-0.158D-02 0.914D-02-0.116D+00 0.111D+01
|
||
|
Gap= 0.314 Goal= None Shift= 0.000
|
||
|
RMSDP=1.99D-09 MaxDP=6.52D-08 DE=-1.51D-11 OVMax= 8.65D-08
|
||
|
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
SCF Done: E(ROHF) = -74.8110638786 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.20D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 7.480763499002D+01 PE=-1.780593956487D+02 EE= 2.844069678002D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
Leave Link 502 at Thu Apr 4 10:18:53 2019, MaxMem= 33554432 cpu: 4.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
GenMOA: NOpAll= 48 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= 5.35D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+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 8.83D-05
|
||
|
Largest core mixing into a valence orbital is 1.25D-05
|
||
|
Largest valence mixing into a core orbital is 1.31D-04
|
||
|
Largest core mixing into a valence orbital is 5.51D-05
|
||
|
Range of M.O.s used for correlation: 2 80
|
||
|
NBasis= 80 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
||
|
NROrb= 79 NOA= 4 NOB= 2 NVA= 75 NVB= 77
|
||
|
Singles contribution to E2= -0.4412951391D-02
|
||
|
Leave Link 801 at Thu Apr 4 10:18:56 2019, MaxMem= 33554432 cpu: 2.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 33140337
|
||
|
LASXX= 119481 LTotXX= 119481 LenRXX= 119481
|
||
|
LTotAB= 125506 MaxLAS= 1758540 LenRXY= 1758540
|
||
|
NonZer= 1891260 LenScr= 3276800 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 5154821
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 2 LenV= 33140337
|
||
|
LASXX= 60880 LTotXX= 60880 LenRXX= 879270
|
||
|
LTotAB= 57684 MaxLAS= 879270 LenRXY= 57684
|
||
|
NonZer= 945630 LenScr= 1966080 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2903034
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||
|
(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 = 0.6367032622D-02 E2= -0.3360697724D-01
|
||
|
alpha-beta T2 = 0.2324106121D-01 E2= -0.1231424494D+00
|
||
|
beta-beta T2 = 0.1019528350D-02 E2= -0.4732495462D-02
|
||
|
ANorm= 0.1016055508D+01
|
||
|
E2 = -0.1658948735D+00 EUMP2 = -0.74976958752160D+02
|
||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
E(PUHF)= -0.74811063879D+02 E(PMP2)= -0.74976958752D+02
|
||
|
Leave Link 804 at Thu Apr 4 10:19:14 2019, MaxMem= 33554432 cpu: 14.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9776265.
|
||
|
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= 3240 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= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
MP4(R+Q)= 0.15997483D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.4432204D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1633691213
|
||
|
E3= -0.13466071D-01 EROMP3= -0.74990424823D+02
|
||
|
E4(SDQ)= -0.56855063D-03 ROMP4(SDQ)= -0.74990993374D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.16332815 E(Corr)= -74.974392028
|
||
|
NORM(A)= 0.10153840D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 8.3024840D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1656851661
|
||
|
DE(Corr)= -0.17655678 E(CORR)= -74.987620654 Delta=-1.32D-02
|
||
|
NORM(A)= 0.10159599D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 7.2666952D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1707927679
|
||
|
DE(Corr)= -0.17700516 E(CORR)= -74.988069035 Delta=-4.48D-04
|
||
|
NORM(A)= 0.10174861D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 4.8050451D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1854689541
|
||
|
DE(Corr)= -0.17807890 E(CORR)= -74.989142776 Delta=-1.07D-03
|
||
|
NORM(A)= 0.10231422D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 2.6432004D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1799245464
|
||
|
DE(Corr)= -0.18125085 E(CORR)= -74.992314733 Delta=-3.17D-03
|
||
|
NORM(A)= 0.10208894D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.9106269D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1801480956
|
||
|
DE(Corr)= -0.18009194 E(CORR)= -74.991155820 Delta= 1.16D-03
|
||
|
NORM(A)= 0.10209966D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 4.8293935D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1801506305
|
||
|
DE(Corr)= -0.18014636 E(CORR)= -74.991210240 Delta=-5.44D-05
|
||
|
NORM(A)= 0.10209976D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.6415522D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1801461024
|
||
|
DE(Corr)= -0.18014812 E(CORR)= -74.991211994 Delta=-1.75D-06
|
||
|
NORM(A)= 0.10209928D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 5.1655825D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1801463702
|
||
|
DE(Corr)= -0.18014617 E(CORR)= -74.991210053 Delta= 1.94D-06
|
||
|
NORM(A)= 0.10209929D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.9645533D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1801464993
|
||
|
DE(Corr)= -0.18014633 E(CORR)= -74.991210205 Delta=-1.52D-07
|
||
|
NORM(A)= 0.10209932D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 5.1532754D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1801464814
|
||
|
DE(Corr)= -0.18014644 E(CORR)= -74.991210316 Delta=-1.11D-07
|
||
|
NORM(A)= 0.10209933D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.8571173D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1801464555
|
||
|
DE(Corr)= -0.18014646 E(CORR)= -74.991210339 Delta=-2.36D-08
|
||
|
NORM(A)= 0.10209933D+01
|
||
|
CI/CC converged in 12 iterations to DelEn=-2.36D-08 Conv= 1.00D-07 ErrA1= 1.86D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.40D-02
|
||
|
Time for triples= 172.45 seconds.
|
||
|
T4(CCSD)= -0.39837495D-02
|
||
|
T5(CCSD)= 0.33482797D-04
|
||
|
CCSD(T)= -0.74995160606D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Thu Apr 4 10:28:06 2019, MaxMem= 33554432 cpu: 181.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (?A) (?A) (?A)
|
||
|
Virtual (?A) (?A) (?B) (?A) (T2G) (?B) (T2G) (T2G) (?B)
|
||
|
(?A) (?A) (?A) (?B) (?A) (?A) (A2U) (?A) (?A)
|
||
|
(?A) (?A) (?C) (?B) (?C) (?C) (?B) (?D) (?D) (?D)
|
||
|
(?C) (?B) (?C) (?C) (?B) (?C) (?C) (?C) (?B) (A1G)
|
||
|
(?D) (?D) (?D) (A2U) (?D) (?D) (?D) (?E) (EG)
|
||
|
(?E) (?E) (EG) (?F) (?F) (?F) (?E) (T2G) (?E)
|
||
|
(?E) (?E) (T2G) (?E) (?E) (T2G) (?F) (?F) (A2U)
|
||
|
(?F) (?F) (?F) (?F) (EG) (T2G) (T2G) (T2G) (EG)
|
||
|
(A1G)
|
||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
Alpha occ. eigenvalues -- -20.70680 -1.40474 -0.70275 -0.70275 -0.60657
|
||
|
Alpha virt. eigenvalues -- 0.13248 0.13248 0.13587 0.14014 0.46059
|
||
|
Alpha virt. eigenvalues -- 0.46059 0.47106 0.47106 0.47426 0.67899
|
||
|
Alpha virt. eigenvalues -- 0.67899 0.71323 0.87457 1.30868 1.30868
|
||
|
Alpha virt. eigenvalues -- 1.32262 1.32262 1.33101 1.33101 1.33379
|
||
|
Alpha virt. eigenvalues -- 1.46575 1.46575 1.50050 1.50050 1.51058
|
||
|
Alpha virt. eigenvalues -- 2.66640 2.66640 2.73494 3.59095 3.59095
|
||
|
Alpha virt. eigenvalues -- 3.61140 3.61140 3.62601 3.62601 3.63477
|
||
|
Alpha virt. eigenvalues -- 3.63477 3.63769 3.88947 3.96525 3.96525
|
||
|
Alpha virt. eigenvalues -- 4.00029 4.00029 4.02123 4.02123 4.02813
|
||
|
Alpha virt. eigenvalues -- 4.22604 4.22604 4.28536 4.28536 4.30412
|
||
|
Alpha virt. eigenvalues -- 10.27720 10.27720 10.34921 10.49249 10.49249
|
||
|
Alpha virt. eigenvalues -- 10.53034 10.53034 10.55732 10.55732 10.57347
|
||
|
Alpha virt. eigenvalues -- 10.57347 10.57885 11.70774 11.70774 11.75961
|
||
|
Alpha virt. eigenvalues -- 11.75961 11.79076 11.79076 11.80112 12.53075
|
||
|
Alpha virt. eigenvalues -- 12.53075 12.59464 12.59464 12.61576 40.40479
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O O O O
|
||
|
Eigenvalues -- -20.70680 -1.40474 -0.70275 -0.70275 -0.60657
|
||
|
1 1 O 1S 0.58645 -0.13233 0.00000 0.00000 0.00000
|
||
|
2 2S -0.44769 0.23756 0.00000 0.00000 0.00000
|
||
|
3 3S 0.01758 0.28836 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00329 0.58876 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00130 0.27316 0.00000 0.00000 0.00000
|
||
|
6 6S -0.00034 0.00317 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.19624 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.19624
|
||
|
9 7PZ 0.00000 0.00000 0.18966 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.36677 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.36677
|
||
|
12 8PZ 0.00000 0.00000 0.34600 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.45770 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.45770
|
||
|
15 9PZ 0.00000 0.00000 0.44177 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.21445 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.21445
|
||
|
18 10PZ 0.00000 0.00000 0.26210 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00277 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00277
|
||
|
21 11PZ 0.00000 0.00000 0.01700 0.00000 0.00000
|
||
|
22 12D 0 -0.00008 0.00082 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00038 -0.00019 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00003 0.00288 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00003 0.00211 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 -0.00158 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 -0.00295 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00295
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 -0.00330 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 -0.00574 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.00574
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 -0.00221 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 -0.00289 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00289
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
V V V V (T2G)--V
|
||
|
Eigenvalues -- 0.13248 0.13248 0.13587 0.14014 0.46059
|
||
|
1 1 O 1S 0.00000 0.00000 0.02839 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.06619 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.15952 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.15279 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.12193 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 1.65140 0.00000 0.00000
|
||
|
7 7PX 0.00000 -0.02924 0.00000 0.00000 0.00000
|
||
|
8 7PY -0.02924 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.03585 0.00000
|
||
|
10 8PX 0.00000 -0.08408 0.00000 0.00000 0.00000
|
||
|
11 8PY -0.08408 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.09655 0.00000
|
||
|
13 9PX 0.00000 0.00889 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00889 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.00085 0.00000
|
||
|
16 10PX 0.00000 -0.41734 0.00000 0.00000 0.00000
|
||
|
17 10PY -0.41734 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.43499 0.00000
|
||
|
19 11PX 0.00000 1.21705 0.00000 0.00000 0.00000
|
||
|
20 11PY 1.21705 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 1.22061 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00036 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00789
|
||
|
27 13D 0 0.00000 0.00000 0.00062 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.07014
|
||
|
32 14D 0 0.00000 0.00000 0.00426 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.19110
|
||
|
37 15D 0 0.00000 0.00000 -0.02028 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 1.10029
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00034 0.00000
|
||
|
43 16F+1 0.00000 0.00023 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00023 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00157 0.00000
|
||
|
50 17F+1 0.00000 0.00121 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00121 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 -0.00262 0.00000
|
||
|
57 18F+1 0.00000 -0.00218 0.00000 0.00000 0.00000
|
||
|
58 18F-1 -0.00218 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00021
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.00203
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V (T2G)--V (T2G)--V V V
|
||
|
Eigenvalues -- 0.46059 0.47106 0.47106 0.47426 0.67899
|
||
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.00099 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.00764 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.03110 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -0.06182 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.04550 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.13159
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.09563
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.84411
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 1.76926
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.75233
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 -0.00800 0.00000
|
||
|
23 12D+1 0.00000 -0.00798 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 -0.00798 0.00000 0.00000
|
||
|
25 12D+2 -0.00789 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.07153 0.00000
|
||
|
28 13D+1 0.00000 0.07122 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.07122 0.00000 0.00000
|
||
|
30 13D+2 0.07014 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 -0.19497 0.00000
|
||
|
33 14D+1 0.00000 -0.19433 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.19433 0.00000 0.00000
|
||
|
35 14D+2 -0.19110 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 1.10194 0.00000
|
||
|
38 15D+1 0.00000 1.10188 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 1.10188 0.00000 0.00000
|
||
|
40 15D+2 1.10029 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00080
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00392
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.01499
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00033 0.00000
|
||
|
64 19G+1 0.00000 0.00030 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
66 19G+2 0.00021 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 -0.00311 0.00000
|
||
|
73 20G+1 0.00000 -0.00285 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 -0.00285 0.00000 0.00000
|
||
|
75 20G+2 -0.00203 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.67899 0.71323 0.87457 1.30868 1.30868
|
||
|
1 1 O 1S 0.00000 0.00000 0.08658 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.10621 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.21790 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -2.43005 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 3.35306 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 -1.33626 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY -0.13159 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 -0.14160 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY -0.09563 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 -0.10888 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY -0.84411 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 -0.86336 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 1.76926 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 1.75752 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY -0.75233 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 -0.74691 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.00053 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.01010 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 -0.02541 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.02430 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00101 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00080 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.03523
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.03523 0.00000
|
||
|
49 17F 0 0.00000 0.00498 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00392 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.19871
|
||
|
55 17F-3 0.00000 0.00000 0.00000 -0.19871 0.00000
|
||
|
56 18F 0 0.00000 -0.01897 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 -0.01499 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 1.10428
|
||
|
62 18F-3 0.00000 0.00000 0.00000 1.10428 0.00000
|
||
|
63 19G 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(A2U)--V V V V V
|
||
|
Eigenvalues -- 1.32262 1.32262 1.33101 1.33101 1.33379
|
||
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.00053 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 -0.00053 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00150
|
||
|
10 8PX 0.00000 0.00000 0.00349 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00349 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00288
|
||
|
13 9PX 0.00000 0.00000 -0.01226 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 -0.01226 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01756
|
||
|
16 10PX 0.00000 0.00000 0.02563 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.02563 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.03177
|
||
|
19 11PX 0.00000 0.00000 -0.00846 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 -0.00846 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01077
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.03575
|
||
|
43 16F+1 0.00000 0.00000 0.03568 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.03568 0.00000
|
||
|
45 16F+2 0.00000 0.03552 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.03552 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.20194
|
||
|
50 17F+1 0.00000 0.00000 -0.20161 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 -0.20161 0.00000
|
||
|
52 17F+2 0.00000 -0.20056 0.00000 0.00000 0.00000
|
||
|
53 17F-2 -0.20056 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 1.10565
|
||
|
57 18F+1 0.00000 0.00000 1.10555 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 1.10555 0.00000
|
||
|
59 18F+2 0.00000 1.10515 0.00000 0.00000 0.00000
|
||
|
60 18F-2 1.10515 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.46575 1.46575 1.50050 1.50050 1.51058
|
||
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00067
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00142
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.01862
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.05372
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.05531
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.02310
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.05695
|
||
|
23 12D+1 0.00000 0.00000 0.05674 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.05674 0.00000
|
||
|
25 12D+2 0.00000 0.05602 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.05602 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.10306
|
||
|
28 13D+1 0.00000 0.00000 -0.10286 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 -0.10286 0.00000
|
||
|
30 13D+2 0.00000 -0.10124 0.00000 0.00000 0.00000
|
||
|
31 13D-2 -0.10124 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 1.34195
|
||
|
33 14D+1 0.00000 0.00000 1.34206 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 1.34206 0.00000
|
||
|
35 14D+2 0.00000 1.34127 0.00000 0.00000 0.00000
|
||
|
36 14D-2 1.34127 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.71278
|
||
|
38 15D+1 0.00000 0.00000 -0.71336 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 -0.71336 0.00000
|
||
|
40 15D+2 0.00000 -0.71504 0.00000 0.00000 0.00000
|
||
|
41 15D-2 -0.71504 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.00042
|
||
|
64 19G+1 0.00000 0.00000 -0.00039 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 -0.00039 0.00000
|
||
|
66 19G+2 0.00000 -0.00029 0.00000 0.00000 0.00000
|
||
|
67 19G-2 -0.00029 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.01078
|
||
|
73 20G+1 0.00000 0.00000 -0.00984 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 -0.00984 0.00000
|
||
|
75 20G+2 0.00000 -0.00695 0.00000 0.00000 0.00000
|
||
|
76 20G-2 -0.00695 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.66640 2.66640 2.73494 3.59095 3.59095
|
||
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX -0.20413 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 -0.20413 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 -0.20759 0.00000 0.00000
|
||
|
10 8PX -1.22900 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 -1.22900 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 -1.22963 0.00000 0.00000
|
||
|
13 9PX 1.97985 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 1.97985 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 1.97458 0.00000 0.00000
|
||
|
16 10PX -1.10005 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 -1.10005 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 -1.10166 0.00000 0.00000
|
||
|
19 11PX 0.33653 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.33653 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.33529 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00489 0.00000 0.00000
|
||
|
43 16F+1 0.00397 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00397 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 -0.02104 0.00000 0.00000
|
||
|
50 17F+1 -0.01667 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 -0.01667 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.01231 0.00000 0.00000
|
||
|
57 18F+1 0.00971 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00971 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.15955
|
||
|
71 19G-4 0.00000 0.00000 0.00000 -0.15955 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 1.07879
|
||
|
80 20G-4 0.00000 0.00000 0.00000 1.07879 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.61140 3.61140 3.62601 3.62601 3.63477
|
||
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00092
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00064 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00064 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00343
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00249 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00249 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00934
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00656 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00656 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.00290
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 -0.00202 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 -0.00202 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.16079
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 -0.16053 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 -0.16053 0.00000
|
||
|
68 19G+3 -0.16012 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 -0.16012 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 1.07927
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 1.07919 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 1.07919 0.00000
|
||
|
77 20G+3 1.07904 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 1.07904 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V (A1G)--V V V
|
||
|
Eigenvalues -- 3.63477 3.63769 3.88947 3.96525 3.96525
|
||
|
1 1 O 1S 0.00000 -0.00004 0.13659 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00015 -0.59695 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00081 -3.18960 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.00109 4.18840 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00061 -2.35886 0.00000 0.00000
|
||
|
6 6S 0.00000 -0.00018 0.65494 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00101 0.00620 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00092 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00374 -0.00873 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00343 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.01025 0.01179 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00934 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 -0.00318 -0.00569 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 -0.00290 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 -0.09068 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.09068
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 1.29205 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 1.29205
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 -0.61931 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.61931
|
||
|
63 19G 0 0.00000 -0.16088 -0.00002 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 -0.16079 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 1.07930 0.00022 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 1.07927 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V (A2U)--V V V V
|
||
|
Eigenvalues -- 4.00029 4.00029 4.02123 4.02123 4.02813
|
||
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00022 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00022 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00074
|
||
|
10 8PX 0.00000 0.00000 -0.01230 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 -0.01230 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01731
|
||
|
13 9PX 0.00000 0.00000 0.02766 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.02766 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.03276
|
||
|
16 10PX 0.00000 0.00000 -0.01386 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 -0.01386 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.01833
|
||
|
19 11PX 0.00000 0.00000 0.00412 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00412 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00515
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.09156
|
||
|
43 16F+1 0.00000 0.00000 -0.09148 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 -0.09148 0.00000
|
||
|
45 16F+2 -0.09121 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 -0.09121 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 1.29199
|
||
|
50 17F+1 0.00000 0.00000 1.29203 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 1.29203 0.00000
|
||
|
52 17F+2 1.29212 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 1.29212 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.61677
|
||
|
57 18F+1 0.00000 0.00000 -0.61708 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 -0.61708 0.00000
|
||
|
59 18F+2 -0.61794 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 -0.61794 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V (EG)--V V V (EG)--V
|
||
|
Eigenvalues -- 4.22604 4.22604 4.28536 4.28536 4.30412
|
||
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00106
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00161
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00951
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.02497
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.02460
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00711
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.04985
|
||
|
23 12D+1 0.00000 0.00000 0.00000 -0.04996 0.00000
|
||
|
24 12D-1 0.00000 0.00000 -0.04996 0.00000 0.00000
|
||
|
25 12D+2 0.00000 -0.05022 0.00000 0.00000 0.00000
|
||
|
26 12D-2 -0.05022 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 1.38727
|
||
|
28 13D+1 0.00000 0.00000 0.00000 1.38742 0.00000
|
||
|
29 13D-1 0.00000 0.00000 1.38742 0.00000 0.00000
|
||
|
30 13D+2 0.00000 1.38775 0.00000 0.00000 0.00000
|
||
|
31 13D-2 1.38775 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -1.07431
|
||
|
33 14D+1 0.00000 0.00000 0.00000 -1.07460 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -1.07460 0.00000 0.00000
|
||
|
35 14D+2 0.00000 -1.07592 0.00000 0.00000 0.00000
|
||
|
36 14D-2 -1.07592 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.37669
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.37710 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.37710 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.37846 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.37846 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.00725
|
||
|
64 19G+1 0.00000 0.00000 0.00000 -0.00662 0.00000
|
||
|
65 19G-1 0.00000 0.00000 -0.00662 0.00000 0.00000
|
||
|
66 19G+2 0.00000 -0.00468 0.00000 0.00000 0.00000
|
||
|
67 19G-2 -0.00468 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.00059
|
||
|
73 20G+1 0.00000 0.00000 0.00000 -0.00055 0.00000
|
||
|
74 20G-1 0.00000 0.00000 -0.00055 0.00000 0.00000
|
||
|
75 20G+2 0.00000 -0.00043 0.00000 0.00000 0.00000
|
||
|
76 20G-2 -0.00043 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V (T2G)--V
|
||
|
Eigenvalues -- 10.27720 10.27720 10.34921 10.49249 10.49249
|
||
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX -1.42393 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 -1.42393 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 -1.42315 0.00000 0.00000
|
||
|
10 8PX 1.81252 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 1.81252 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 1.81468 0.00000 0.00000
|
||
|
13 9PX -1.15637 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 -1.15637 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 -1.15712 0.00000 0.00000
|
||
|
16 10PX 0.49921 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.49921 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.49880 0.00000 0.00000
|
||
|
19 11PX -0.14981 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 -0.14981 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 -0.14962 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 -0.01730 0.00000 0.00000
|
||
|
43 16F+1 -0.01374 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 -0.01374 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.01125 0.00000 0.00000
|
||
|
50 17F+1 0.00896 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00896 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 -0.00456 0.00000 0.00000
|
||
|
57 18F+1 -0.00365 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 -0.00365 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 1.18644
|
||
|
71 19G-4 0.00000 0.00000 0.00000 1.18644 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.51895
|
||
|
80 20G-4 0.00000 0.00000 0.00000 -0.51895 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V (T2G)--V V
|
||
|
Eigenvalues -- 10.53034 10.53034 10.55732 10.55732 10.57347
|
||
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00356
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00254 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00254 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00504
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00356 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00356 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00277
|
||
|
35 14D+2 0.00000 0.00000 0.00000 -0.00195 0.00000
|
||
|
36 14D-2 0.00000 0.00000 -0.00195 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00071
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00050 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00050 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 1.18625
|
||
|
66 19G+2 0.00000 0.00000 0.00000 1.18629 0.00000
|
||
|
67 19G-2 0.00000 0.00000 1.18629 0.00000 0.00000
|
||
|
68 19G+3 1.18636 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 1.18636 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.51784
|
||
|
75 20G+2 0.00000 0.00000 0.00000 -0.51806 0.00000
|
||
|
76 20G-2 0.00000 0.00000 -0.51806 0.00000 0.00000
|
||
|
77 20G+3 -0.51843 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 -0.51843 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
V (T2G)--V V V (A2U)--V
|
||
|
Eigenvalues -- 10.57347 10.57885 11.70774 11.70774 11.75961
|
||
|
1 1 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.00004 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00389 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00356 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00553 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00504 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -0.00304 0.00000 0.00000 0.00000
|
||
|
33 14D+1 -0.00277 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00078 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00071 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 1.19623
|
||
|
47 16F+3 0.00000 0.00000 1.19628 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 1.19628 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.70706
|
||
|
54 17F+3 0.00000 0.00000 -0.70770 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 -0.70770 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.26323
|
||
|
61 18F+3 0.00000 0.00000 0.26367 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.26367 0.00000
|
||
|
63 19G 0 0.00000 1.18623 0.00000 0.00000 0.00000
|
||
|
64 19G+1 1.18625 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 -0.51776 0.00000 0.00000 0.00000
|
||
|
73 20G+1 -0.51784 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
V V V V (EG)--V
|
||
|
Eigenvalues -- 11.75961 11.79076 11.79076 11.80112 12.53075
|
||
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.01507 0.00000 0.00000
|
||
|
8 7PY 0.00000 -0.01507 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.01936 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.02484 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.02484 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.03044 0.00000
|
||
|
13 9PX 0.00000 0.00000 -0.01568 0.00000 0.00000
|
||
|
14 9PY 0.00000 -0.01568 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.02046 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00699 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00699 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00835 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.00199 0.00000 0.00000
|
||
|
20 11PY 0.00000 -0.00199 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00251 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 1.36900
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -1.15129
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.54441
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.18007
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 1.19606 0.00000
|
||
|
43 16F+1 0.00000 0.00000 1.19611 0.00000 0.00000
|
||
|
44 16F-1 0.00000 1.19611 0.00000 0.00000 0.00000
|
||
|
45 16F+2 1.19623 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 -0.70647 0.00000
|
||
|
50 17F+1 0.00000 0.00000 -0.70663 0.00000 0.00000
|
||
|
51 17F-1 0.00000 -0.70663 0.00000 0.00000 0.00000
|
||
|
52 17F+2 -0.70706 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.26284 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.26294 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.26294 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.26323 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.00228
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00071
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V
|
||
|
Eigenvalues -- 12.53075 12.59464 12.59464 12.61576 40.40479
|
||
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.00043 2.12880
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00254 2.90141
|
||
|
3 3S 0.00000 0.00000 0.00000 0.01334 2.18194
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.01707 -1.77077
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00860 0.86522
|
||
|
6 6S 0.00000 0.00000 0.00000 -0.00245 -0.24201
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 1.36895 -0.00007
|
||
|
23 12D+1 0.00000 0.00000 1.36897 0.00000 0.00000
|
||
|
24 12D-1 0.00000 1.36897 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 1.36900 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 -1.15153 0.00051
|
||
|
28 13D+1 0.00000 0.00000 -1.15146 0.00000 0.00000
|
||
|
29 13D-1 0.00000 -1.15146 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 -1.15129 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.54373 -0.00044
|
||
|
33 14D+1 0.00000 0.00000 0.54390 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.54390 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.54441 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 -0.17972 0.00018
|
||
|
38 15D+1 0.00000 0.00000 -0.17981 0.00000 0.00000
|
||
|
39 15D-1 0.00000 -0.17981 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 -0.18007 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 -0.00350 0.00000
|
||
|
64 19G+1 0.00000 0.00000 -0.00320 0.00000 0.00000
|
||
|
65 19G-1 0.00000 -0.00320 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 -0.00228 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00108 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00099 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00099 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00071 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 0.36143
|
||
|
2 2S -0.29399 0.25687
|
||
|
3 3S -0.02785 0.06063 0.08346
|
||
|
4 4S -0.07984 0.14134 0.16972 0.34665
|
||
|
5 5S -0.03538 0.06431 0.07879 0.16082 0.07462
|
||
|
6 6S -0.00062 0.00090 0.00091 0.00187 0.00087
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.00016 0.00023 0.00023 0.00048 0.00022
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00025 -0.00022 -0.00005 -0.00011 -0.00005
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00040 0.00069 0.00083 0.00169 0.00079
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 -0.00026 0.00049 0.00061 0.00124 0.00058
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 -0.00001 -0.00001 -0.00001 -0.00001
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00001
|
||
|
7 7PX 0.00000 0.03851
|
||
|
8 7PY 0.00000 0.00000 0.03851
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.03597
|
||
|
10 8PX 0.00000 0.07197 0.00000 0.00000 0.13452
|
||
|
11 8PY 0.00000 0.00000 0.07197 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.06562 0.00000
|
||
|
13 9PX 0.00000 0.08982 0.00000 0.00000 0.16787
|
||
|
14 9PY 0.00000 0.00000 0.08982 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.08379 0.00000
|
||
|
16 10PX 0.00000 0.04208 0.00000 0.00000 0.07865
|
||
|
17 10PY 0.00000 0.00000 0.04208 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.04971 0.00000
|
||
|
19 11PX 0.00000 0.00054 0.00000 0.00000 0.00102
|
||
|
20 11PY 0.00000 0.00000 0.00054 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00322 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 -0.00030 0.00000
|
||
|
43 16F+1 0.00000 -0.00058 0.00000 0.00000 -0.00108
|
||
|
44 16F-1 0.00000 0.00000 -0.00058 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 -0.00063 0.00000
|
||
|
50 17F+1 0.00000 -0.00113 0.00000 0.00000 -0.00211
|
||
|
51 17F-1 0.00000 0.00000 -0.00113 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 -0.00042 0.00000
|
||
|
57 18F+1 0.00000 -0.00057 0.00000 0.00000 -0.00106
|
||
|
58 18F-1 0.00000 0.00000 -0.00057 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 20G-2 0.00000
|
||
|
77 20G+3 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 0.36143
|
||
|
2 2S -0.29399 0.25687
|
||
|
3 3S -0.02785 0.06063 0.08346
|
||
|
4 4S -0.07984 0.14134 0.16972 0.34665
|
||
|
5 5S -0.03538 0.06431 0.07879 0.16082 0.07462
|
||
|
6 6S -0.00062 0.00090 0.00091 0.00187 0.00087
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.00016 0.00023 0.00023 0.00048 0.00022
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00025 -0.00022 -0.00005 -0.00011 -0.00005
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00040 0.00069 0.00083 0.00169 0.00079
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 -0.00026 0.00049 0.00061 0.00124 0.00058
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 -0.00001 -0.00001 -0.00001 -0.00001
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00001
|
||
|
7 7PX 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.03597
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.06562 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.08379 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.04971 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00322 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 -0.00030 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 -0.00063 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 -0.00042 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.00000
|
||
|
12 8PZ 0.00000 0.11972
|
||
|
13 9PX 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.15285 0.00000 0.00000 0.19516
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.09069 0.00000 0.00000 0.11579
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00588 0.00000 0.00000 0.00751
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 -0.00055 0.00000 0.00000 -0.00070
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 -0.00114 0.00000 0.00000 -0.00146
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 -0.00077 0.00000 0.00000 -0.00098
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PX 0.00000
|
||
|
17 10PY 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.06869
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00445 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 -0.00041 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 -0.00086 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-2 0.00000
|
||
|
47 16F+3 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00001
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 17F-1 0.00000
|
||
|
52 17F+2 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 18F 0 0.00000
|
||
|
57 18F+1 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 18F+3 0.00000
|
||
|
62 18F-3 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 19G+2 0.00000
|
||
|
67 19G-2 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 19G-4 0.00000
|
||
|
72 20G 0 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 20G-2 0.00000
|
||
|
77 20G+3 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 0.72287
|
||
|
2 2S 0.49250 0.51373
|
||
|
3 3S -0.01885 -0.07765 0.16693
|
||
|
4 4S -0.02865 -0.10659 0.28874 0.69330
|
||
|
5 5S -0.00625 -0.02507 0.08540 0.26981 0.14924
|
||
|
6 6S -0.00005 -0.00016 0.00050 0.00187 0.00140
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00002
|
||
|
7 7PX 0.00000 0.03851
|
||
|
8 7PY 0.00000 0.00000 0.03851
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.07195
|
||
|
10 8PX 0.00000 0.04693 0.00000 0.00000 0.13452
|
||
|
11 8PY 0.00000 0.00000 0.04693 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.08558 0.00000
|
||
|
13 9PX 0.00000 0.02400 0.00000 0.00000 0.11996
|
||
|
14 9PY 0.00000 0.00000 0.02400 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.04478 0.00000
|
||
|
16 10PX 0.00000 0.00336 0.00000 0.00000 0.02256
|
||
|
17 10PY 0.00000 0.00000 0.00336 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00793 0.00000
|
||
|
19 11PX 0.00000 0.00001 0.00000 0.00000 0.00008
|
||
|
20 11PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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66 67 68 69 70
|
||
|
66 19G+2 0.00000
|
||
|
67 19G-2 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 19G-4 0.00000
|
||
|
72 20G 0 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 20G-2 0.00000
|
||
|
77 20G+3 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 O 1S 1.16156 0.58078 0.58078 0.00000
|
||
|
2 2S 0.79676 0.39838 0.39838 0.00000
|
||
|
3 3S 0.44506 0.22253 0.22253 0.00000
|
||
|
4 4S 1.11848 0.55924 0.55924 0.00000
|
||
|
5 5S 0.47453 0.23726 0.23726 0.00000
|
||
|
6 6S 0.00357 0.00179 0.00179 0.00000
|
||
|
7 7PX 0.11281 0.11281 0.00000 0.11281
|
||
|
8 7PY 0.11281 0.11281 0.00000 0.11281
|
||
|
9 7PZ 0.21037 0.10518 0.10518 0.00000
|
||
|
10 8PX 0.32405 0.32405 0.00000 0.32405
|
||
|
11 8PY 0.32405 0.32405 0.00000 0.32405
|
||
|
12 8PZ 0.59642 0.29821 0.29821 0.00000
|
||
|
13 9PX 0.42186 0.42186 0.00000 0.42186
|
||
|
14 9PY 0.42186 0.42186 0.00000 0.42186
|
||
|
15 9PZ 0.81799 0.40899 0.40899 0.00000
|
||
|
16 10PX 0.14038 0.14038 0.00000 0.14038
|
||
|
17 10PY 0.14038 0.14038 0.00000 0.14038
|
||
|
18 10PZ 0.36386 0.18193 0.18193 0.00000
|
||
|
19 11PX 0.00081 0.00081 0.00000 0.00081
|
||
|
20 11PY 0.00081 0.00081 0.00000 0.00081
|
||
|
21 11PZ 0.01130 0.00565 0.00565 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00002 0.00001 0.00001 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15D 0 0.00002 0.00001 0.00001 0.00000
|
||
|
38 15D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 16F 0 0.00001 0.00001 0.00001 0.00000
|
||
|
43 16F+1 0.00002 0.00002 0.00000 0.00002
|
||
|
44 16F-1 0.00002 0.00002 0.00000 0.00002
|
||
|
45 16F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
49 17F 0 0.00004 0.00002 0.00002 0.00000
|
||
|
50 17F+1 0.00005 0.00005 0.00000 0.00005
|
||
|
51 17F-1 0.00005 0.00005 0.00000 0.00005
|
||
|
52 17F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
56 18F 0 0.00002 0.00001 0.00001 0.00000
|
||
|
57 18F+1 0.00002 0.00002 0.00000 0.00002
|
||
|
58 18F-1 0.00002 0.00002 0.00000 0.00002
|
||
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
60 18F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
61 18F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
62 18F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
63 19G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
65 19G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
66 19G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
67 19G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
68 19G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
70 19G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
71 19G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
72 20G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
73 20G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 20G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
76 20G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
77 20G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
78 20G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
80 20G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1
|
||
|
1 O 8.000000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1
|
||
|
1 O 2.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 O 0.000000 2.000000
|
||
|
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 2.000000
|
||
|
Electronic spatial extent (au): <R**2>= 11.2129
|
||
|
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= -4.6155 YY= -4.6155 ZZ= -5.8507
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.4117 YY= 0.4117 ZZ= -0.8235
|
||
|
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= -3.0918 YYYY= -3.0918 ZZZZ= -4.9028 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -1.0306 XXZZ= -1.3336 YYZZ= -1.3336
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-1.780593963415D+02 KE= 7.480763499002D+01
|
||
|
Symmetry AG KE= 6.464436869861D+01
|
||
|
Symmetry B1G KE=-9.977354276436D-56
|
||
|
Symmetry B2G KE= 3.411300892319D-37
|
||
|
Symmetry B3G KE= 3.411300892318D-37
|
||
|
Symmetry AU KE= 3.661004429297D-36
|
||
|
Symmetry B1U KE= 4.905857879384D+00
|
||
|
Symmetry B2U KE= 2.628704206015D+00
|
||
|
Symmetry B3U KE= 2.628704206015D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -20.706796 29.223503
|
||
|
2 (A1G)--O -1.404738 3.098681
|
||
|
3 O -0.702747 2.452929
|
||
|
4 O -0.702747 2.628704
|
||
|
5 O -0.606568 2.628704
|
||
|
6 V 0.132483 0.203448
|
||
|
7 V 0.132483 0.203448
|
||
|
8 V 0.135872 0.326998
|
||
|
9 V 0.140144 0.235084
|
||
|
10 (T2G)--V 0.460588 0.507040
|
||
|
11 V 0.460588 0.507040
|
||
|
12 (T2G)--V 0.471062 0.506839
|
||
|
13 (T2G)--V 0.471062 0.506839
|
||
|
14 V 0.474262 0.506771
|
||
|
15 V 0.678992 1.388825
|
||
|
16 V 0.678992 1.388825
|
||
|
17 V 0.713229 1.508688
|
||
|
18 V 0.874573 1.992253
|
||
|
19 V 1.308678 1.372730
|
||
|
20 V 1.308678 1.372730
|
||
|
21 (A2U)--V 1.322620 1.372525
|
||
|
22 V 1.322620 1.372525
|
||
|
23 V 1.331007 1.372254
|
||
|
24 V 1.331007 1.372254
|
||
|
25 V 1.333787 1.372224
|
||
|
26 V 1.465755 1.861274
|
||
|
27 V 1.465755 1.861274
|
||
|
28 V 1.500504 1.861238
|
||
|
29 V 1.500504 1.861238
|
||
|
30 V 1.510581 1.861383
|
||
|
31 V 2.666395 5.274754
|
||
|
32 V 2.666395 5.274754
|
||
|
33 V 2.734944 5.319825
|
||
|
34 V 3.590947 3.756879
|
||
|
35 V 3.590947 3.756879
|
||
|
36 V 3.611400 3.756764
|
||
|
37 V 3.611400 3.756764
|
||
|
38 V 3.626007 3.756611
|
||
|
39 V 3.626007 3.756611
|
||
|
40 V 3.634770 3.756490
|
||
|
41 V 3.634770 3.756490
|
||
|
42 V 3.637691 3.756445
|
||
|
43 (A1G)--V 3.889469 9.295747
|
||
|
44 V 3.965255 4.430290
|
||
|
45 V 3.965255 4.430290
|
||
|
46 V 4.000288 4.430112
|
||
|
47 (A2U)--V 4.000288 4.430112
|
||
|
48 V 4.021234 4.429660
|
||
|
49 V 4.021234 4.429660
|
||
|
50 V 4.028135 4.429784
|
||
|
51 V 4.226044 5.645285
|
||
|
52 (EG)--V 4.226044 5.645285
|
||
|
53 V 4.285356 5.646464
|
||
|
54 V 4.285356 5.646464
|
||
|
55 (EG)--V 4.304125 5.646588
|
||
|
56 V 10.277195 19.969860
|
||
|
57 V 10.277195 19.969860
|
||
|
58 V 10.349211 19.948492
|
||
|
59 V 10.492492 11.515444
|
||
|
60 (T2G)--V 10.492492 11.515444
|
||
|
61 V 10.530344 11.515559
|
||
|
62 V 10.530344 11.515559
|
||
|
63 V 10.557316 11.515567
|
||
|
64 (T2G)--V 10.557316 11.515567
|
||
|
65 V 10.573473 11.515542
|
||
|
66 V 10.573473 11.515542
|
||
|
67 (T2G)--V 10.578854 11.515528
|
||
|
68 V 11.707740 13.941117
|
||
|
69 V 11.707740 13.941117
|
||
|
70 (A2U)--V 11.759612 13.941501
|
||
|
71 V 11.759612 13.941501
|
||
|
72 V 11.790760 13.941982
|
||
|
73 V 11.790760 13.941982
|
||
|
74 V 11.801122 13.942460
|
||
|
75 (EG)--V 12.530753 16.919918
|
||
|
76 (T2G)--V 12.530753 16.919918
|
||
|
77 (T2G)--V 12.594640 16.919121
|
||
|
78 (T2G)--V 12.594640 16.919121
|
||
|
79 (EG)--V 12.615762 16.918641
|
||
|
80 (A1G)--V 40.404793 99.582191
|
||
|
Total kinetic energy from orbitals= 8.006504340205D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 2.054807 2.054807 -4.109614
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -4.1096 297.369 106.109 99.192 0.0000 0.0000 1.0000
|
||
|
1 O(17) Bbb 2.0548 -148.684 -53.054 -49.596 1.0000 0.0000 0.0000
|
||
|
Bcc 2.0548 -148.684 -53.054 -49.596 0.0000 1.0000 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Thu Apr 4 10:28:07 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVQZ\O1(3)\LOOS\04-Apr-20
|
||
|
19\0\\#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint\\G2\\0,3\O\\Version=ES
|
||
|
64L-G09RevD.01\HF=-74.8110639\MP2=-74.9769588\MP3=-74.9904248\PUHF=-74
|
||
|
.8110639\PMP2-0=-74.9769588\MP4SDQ=-74.9909934\CCSD=-74.9912103\CCSD(T
|
||
|
)=-74.9951606\RMSD=1.993e-09\PG=OH [O(O1)]\\@
|
||
|
|
||
|
|
||
|
IF YOU GIVE EVERYONE A PIECE OF YOUR MIND,
|
||
|
PRETTY SOON IT WILL BE ALL GONE.
|
||
|
Job cpu time: 0 days 0 hours 3 minutes 25.1 seconds.
|
||
|
File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Thu Apr 4 10:28:07 2019.
|