2206 lines
136 KiB
Plaintext
2206 lines
136 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=P.inp
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Output=P.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10258.inp" -scrdir="/mnt/beegfs/tmpdir/42961/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10259.
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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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3-Apr-2019
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******************************************
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Apr 3 23:43:20 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 = 4
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P
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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= 31
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AtmWgt= 30.9737634
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 1.1316000
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AtZNuc= 15.0000000
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Leave Link 101 at Wed Apr 3 23:43:20 2019, MaxMem= 33554432 cpu: 0.2
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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 15 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry P(4)
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Framework group OH[O(P)]
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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 15 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Apr 3 23:43:20 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-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 64 were deleted.
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AO basis set (Overlap normalization):
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Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.3124000000D+06 0.5764091004D-04
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0.4680000000D+05 0.4478410293D-03
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0.1065000000D+05 0.2346978532D-02
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0.3018000000D+04 0.9772573146D-02
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0.9868000000D+03 0.3411096726D-01
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0.3574000000D+03 0.1000955474D+00
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0.1396000000D+03 0.2340950740D+00
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0.5763000000D+02 0.3818858240D+00
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0.2460000000D+02 0.3174111914D+00
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0.1012000000D+02 0.7089576183D-01
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0.1805000000D+01 0.4038263680D-02
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Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.3018000000D+04 -0.1081317431D-04
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0.9868000000D+03 -0.2023738393D-03
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0.3574000000D+03 -0.1662574110D-02
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0.1396000000D+03 -0.1076395590D-01
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0.5763000000D+02 -0.4608972279D-01
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0.2460000000D+02 -0.1034635888D+00
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0.1012000000D+02 0.5591776592D-01
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0.4283000000D+01 0.5310306353D+00
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0.1805000000D+01 0.5202543715D+00
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Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.3018000000D+04 -0.1892550663D-05
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0.9868000000D+03 0.5428187278D-05
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0.1396000000D+03 0.2660144015D-03
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0.5763000000D+02 0.9877977341D-03
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0.2460000000D+02 0.4720659090D-02
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0.1012000000D+02 -0.3298171869D-02
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0.4283000000D+01 -0.7260629942D-01
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0.1805000000D+01 -0.3366220404D+00
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0.2782000000D+00 0.1153296401D+01
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Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.6158000000D+00 0.1000000000D+01
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Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.1055000000D+00 0.1000000000D+01
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Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.4090000000D-01 0.1000000000D+01
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Atom P1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.5049000000D+03 0.2432259834D-02
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0.1194000000D+03 0.1929407536D-01
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0.3796000000D+02 0.8841910987D-01
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0.1395000000D+02 0.2545303458D+00
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0.5457000000D+01 0.4398877607D+00
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0.2177000000D+01 0.3832874854D+00
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Atom P1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.1194000000D+03 -0.9580976701D-04
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0.3796000000D+02 -0.7898985479D-03
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0.1395000000D+02 -0.6425118319D-02
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0.5457000000D+01 -0.1491216401D-01
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0.2177000000D+01 -0.3173538774D-01
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0.2877000000D+00 0.1011555363D+01
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Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.8010000000D+00 0.1000000000D+01
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Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.9714000000D-01 0.1000000000D+01
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Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.3070000000D-01 0.1000000000D+01
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Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.2160000000D+00 0.1000000000D+01
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Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.6520000000D+00 0.1000000000D+01
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Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.7750000000D-01 0.1000000000D+01
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Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
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0.4520000000D+00 0.1000000000D+01
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Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
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0.1650000000D+00 0.1000000000D+01
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There are 15 symmetry adapted cartesian basis functions of AG symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 12 symmetry adapted basis functions of AG symmetry.
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There are 3 symmetry adapted basis functions of B1G symmetry.
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There are 3 symmetry adapted basis functions of B2G symmetry.
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There are 3 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 9 symmetry adapted basis functions of B1U symmetry.
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There are 9 symmetry adapted basis functions of B2U symmetry.
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There are 9 symmetry adapted basis functions of B3U symmetry.
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50 basis functions, 115 primitive gaussians, 59 cartesian basis functions
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9 alpha electrons 6 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 Wed Apr 3 23:43:21 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 50 RedAO= T EigKep= 4.50D-02 NBF= 12 3 3 3 2 9 9 9
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NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9
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Leave Link 302 at Wed Apr 3 23:43:21 2019, MaxMem= 33554432 cpu: 0.3
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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 Wed Apr 3 23:43:21 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.07D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -340.227801739251
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U)
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Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
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(EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
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(EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U)
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(T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U)
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(T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U)
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(A1G)
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The electronic state of the initial guess is 4-A1G.
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Leave Link 401 at Wed Apr 3 23:43:21 2019, MaxMem= 33554432 cpu: 0.3
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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=2828317.
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IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248
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LenX= 33302248 LenY= 33298326
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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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -340.695028754972
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DIIS: error= 6.61D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -340.695028754972 IErMin= 1 ErrMin= 6.61D-02
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ErrMax= 6.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-02 BMatP= 8.10D-02
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IDIUse=3 WtCom= 3.39D-01 WtEn= 6.61D-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= 0.204 Goal= None Shift= 0.000
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GapD= 0.204 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=4.28D-03 MaxDP=8.58D-02 OVMax= 1.03D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -340.703548067987 Delta-E= -0.008519313014 Rises=F Damp=T
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DIIS: error= 3.19D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -340.703548067987 IErMin= 2 ErrMin= 3.19D-02
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ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 8.10D-02
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IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-01
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Coeff-Com: -0.728D+00 0.173D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.496D+00 0.150D+01
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Gap= 0.182 Goal= None Shift= 0.000
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RMSDP=4.46D-03 MaxDP=8.02D-02 DE=-8.52D-03 OVMax= 1.57D-01
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Cycle 3 Pass 1 IDiag 1:
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E= -340.700720795746 Delta-E= 0.002827272241 Rises=F Damp=F
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DIIS: error= 1.50D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 2 EnMin= -340.703548067987 IErMin= 3 ErrMin= 1.50D-02
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ErrMax= 1.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-03 BMatP= 1.85D-02
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IDIUse=3 WtCom= 8.50D-01 WtEn= 1.50D-01
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Coeff-Com: -0.471D+00 0.968D+00 0.503D+00
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Coeff-En: 0.000D+00 0.571D+00 0.429D+00
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Coeff: -0.401D+00 0.909D+00 0.492D+00
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Gap= 0.195 Goal= None Shift= 0.000
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RMSDP=3.08D-03 MaxDP=5.88D-02 DE= 2.83D-03 OVMax= 8.83D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -340.715055115208 Delta-E= -0.014334319463 Rises=F Damp=F
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DIIS: error= 3.85D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -340.715055115208 IErMin= 4 ErrMin= 3.85D-03
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ErrMax= 3.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-04 BMatP= 6.04D-03
|
|
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.85D-02
|
|
Coeff-Com: -0.157D+00 0.319D+00-0.314D-01 0.869D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.151D+00 0.307D+00-0.302D-01 0.874D+00
|
|
Gap= 0.192 Goal= None Shift= 0.000
|
|
RMSDP=7.49D-04 MaxDP=1.40D-02 DE=-1.43D-02 OVMax= 2.20D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -340.716017537496 Delta-E= -0.000962422288 Rises=F Damp=F
|
|
DIIS: error= 1.19D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -340.716017537496 IErMin= 5 ErrMin= 1.19D-03
|
|
ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 3.99D-04
|
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02
|
|
Coeff-Com: -0.705D-01 0.138D+00 0.104D+00-0.566D+00 0.139D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.696D-01 0.137D+00 0.103D+00-0.560D+00 0.139D+01
|
|
Gap= 0.192 Goal= None Shift= 0.000
|
|
RMSDP=1.53D-04 MaxDP=3.29D-03 DE=-9.62D-04 OVMax= 3.81D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -340.716085921765 Delta-E= -0.000068384269 Rises=F Damp=F
|
|
DIIS: error= 7.12D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -340.716085921765 IErMin= 6 ErrMin= 7.12D-04
|
|
ErrMax= 7.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 4.09D-05
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03
|
|
Coeff-Com: -0.391D-03 0.221D-02-0.137D-01-0.168D+00 0.514D-01 0.113D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.388D-03 0.219D-02-0.136D-01-0.166D+00 0.510D-01 0.113D+01
|
|
Gap= 0.192 Goal= None Shift= 0.000
|
|
RMSDP=2.18D-04 MaxDP=4.20D-03 DE=-6.84D-05 OVMax= 6.22D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -340.716123464667 Delta-E= -0.000037542902 Rises=F Damp=F
|
|
DIIS: error= 3.48D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -340.716123464667 IErMin= 7 ErrMin= 3.48D-05
|
|
ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 1.31D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.302D-03 0.114D-02-0.234D-02-0.182D-01-0.578D-01 0.271D+00
|
|
Coeff-Com: 0.806D+00
|
|
Coeff: -0.302D-03 0.114D-02-0.234D-02-0.182D-01-0.578D-01 0.271D+00
|
|
Coeff: 0.806D+00
|
|
Gap= 0.192 Goal= None Shift= 0.000
|
|
RMSDP=1.20D-05 MaxDP=2.28D-04 DE=-3.75D-05 OVMax= 2.35D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -340.716123524984 Delta-E= -0.000000060316 Rises=F Damp=F
|
|
DIIS: error= 2.93D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -340.716123524984 IErMin= 8 ErrMin= 2.93D-06
|
|
ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 2.84D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.165D-04 0.178D-04-0.120D-03-0.175D-02 0.449D-02-0.192D-02
|
|
Coeff-Com: -0.113D+00 0.111D+01
|
|
Coeff: -0.165D-04 0.178D-04-0.120D-03-0.175D-02 0.449D-02-0.192D-02
|
|
Coeff: -0.113D+00 0.111D+01
|
|
Gap= 0.192 Goal= None Shift= 0.000
|
|
RMSDP=7.01D-07 MaxDP=1.96D-05 DE=-6.03D-08 OVMax= 2.07D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -340.716123525556 Delta-E= -0.000000000572 Rises=F Damp=F
|
|
DIIS: error= 2.36D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -340.716123525556 IErMin= 9 ErrMin= 2.36D-07
|
|
ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 3.16D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.446D-05-0.513D-05 0.267D-05 0.883D-04-0.644D-03 0.187D-02
|
|
Coeff-Com: 0.171D-01-0.224D+00 0.121D+01
|
|
Coeff: 0.446D-05-0.513D-05 0.267D-05 0.883D-04-0.644D-03 0.187D-02
|
|
Coeff: 0.171D-01-0.224D+00 0.121D+01
|
|
Gap= 0.192 Goal= None Shift= 0.000
|
|
RMSDP=7.08D-08 MaxDP=1.18D-06 DE=-5.72D-10 OVMax= 1.25D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -340.716123525559 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 1.87D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -340.716123525559 IErMin=10 ErrMin= 1.87D-08
|
|
ErrMax= 1.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-15 BMatP= 1.16D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.742D-07-0.182D-06 0.223D-06-0.534D-06 0.456D-04-0.181D-03
|
|
Coeff-Com: -0.126D-02 0.221D-01-0.125D+00 0.110D+01
|
|
Coeff: -0.742D-07-0.182D-06 0.223D-06-0.534D-06 0.456D-04-0.181D-03
|
|
Coeff: -0.126D-02 0.221D-01-0.125D+00 0.110D+01
|
|
Gap= 0.192 Goal= None Shift= 0.000
|
|
RMSDP=4.07D-09 MaxDP=9.08D-08 DE=-3.30D-12 OVMax= 1.28D-07
|
|
|
|
SCF Done: E(ROHF) = -340.716123526 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.41D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.407056721808D+02 PE=-8.121947565637D+02 EE= 1.307729608574D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 3.7500, after 3.7500
|
|
Leave Link 502 at Wed Apr 3 23:43:23 2019, MaxMem= 33554432 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
|
ExpMin= 3.07D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+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 5.10D-04
|
|
Largest core mixing into a valence orbital is 1.91D-04
|
|
Largest valence mixing into a core orbital is 5.96D-04
|
|
Largest core mixing into a valence orbital is 2.77D-04
|
|
Range of M.O.s used for correlation: 6 50
|
|
NBasis= 50 NAE= 9 NBE= 6 NFC= 5 NFV= 0
|
|
NROrb= 45 NOA= 4 NOB= 1 NVA= 41 NVB= 44
|
|
Singles contribution to E2= -0.2321709154D-03
|
|
Leave Link 801 at Wed Apr 3 23:43:23 2019, MaxMem= 33554432 cpu: 0.7
|
|
(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= 33269959
|
|
LASXX= 21445 LTotXX= 21445 LenRXX= 21445
|
|
LTotAB= 23654 MaxLAS= 318600 LenRXY= 318600
|
|
NonZer= 345600 LenScr= 917504 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1257549
|
|
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= 1 LenV= 33269959
|
|
LASXX= 5722 LTotXX= 5722 LenRXX= 79650
|
|
LTotAB= 5217 MaxLAS= 79650 LenRXY= 5217
|
|
NonZer= 86400 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 805763
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
|
(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 = 0.1208584787D-01 E2= -0.2309009609D-01
|
|
alpha-beta T2 = 0.3195248279D-01 E2= -0.6122841305D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1021857533D+01
|
|
E2 = -0.8455068005D-01 EUMP2 = -0.34080067420561D+03
|
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
|
E(PUHF)= -0.34071612353D+03 E(PMP2)= -0.34080067421D+03
|
|
Leave Link 804 at Wed Apr 3 23:43:25 2019, MaxMem= 33554432 cpu: 1.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 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=2763196.
|
|
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= 1275 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= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
MP4(R+Q)= 0.19426830D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.2027397D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0817741853
|
|
E3= -0.16561991D-01 EROMP3= -0.34081723620D+03
|
|
E4(SDQ)= -0.15622054D-02 ROMP4(SDQ)= -0.34081879840D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.81679866E-01 E(Corr)= -340.79780339
|
|
NORM(A)= 0.10202709D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 1.3065070D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0850369993
|
|
DE(Corr)= -0.97826819E-01 E(CORR)= -340.81395034 Delta=-1.61D-02
|
|
NORM(A)= 0.10220595D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 1.1009490D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0968332816
|
|
DE(Corr)= -0.98465947E-01 E(CORR)= -340.81458947 Delta=-6.39D-04
|
|
NORM(A)= 0.10296244D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 3.3542248D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0990081944
|
|
DE(Corr)= -0.10095868 E(CORR)= -340.81708220 Delta=-2.49D-03
|
|
NORM(A)= 0.10312353D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 1.9610304D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1024097340
|
|
DE(Corr)= -0.10141967 E(CORR)= -340.81754320 Delta=-4.61D-04
|
|
NORM(A)= 0.10337875D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 2.5097403D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1020129930
|
|
DE(Corr)= -0.10210237 E(CORR)= -340.81822590 Delta=-6.83D-04
|
|
NORM(A)= 0.10334814D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 9.5836275D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1020264929
|
|
DE(Corr)= -0.10202286 E(CORR)= -340.81814639 Delta= 7.95D-05
|
|
NORM(A)= 0.10334924D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 1.4888871D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1020253727
|
|
DE(Corr)= -0.10202570 E(CORR)= -340.81814922 Delta=-2.84D-06
|
|
NORM(A)= 0.10334916D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 4.5913713D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1020255001
|
|
DE(Corr)= -0.10202548 E(CORR)= -340.81814900 Delta= 2.20D-07
|
|
NORM(A)= 0.10334917D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
|
NAB= 4 NAA= 6 NBB= 0.
|
|
Norm of the A-vectors is 1.1088420D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1020254967
|
|
DE(Corr)= -0.10202550 E(CORR)= -340.81814902 Delta=-2.03D-08
|
|
NORM(A)= 0.10334916D+01
|
|
CI/CC converged in 10 iterations to DelEn=-2.03D-08 Conv= 1.00D-07 ErrA1= 1.11D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.81D-02
|
|
Time for triples= 13.19 seconds.
|
|
T4(CCSD)= -0.39961927D-02
|
|
T5(CCSD)= 0.24465623D-05
|
|
CCSD(T)= -0.34082214277D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Apr 3 23:44:04 2019, MaxMem= 33554432 cpu: 16.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
|
(T1U)
|
|
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (EG) (T2G)
|
|
(T2G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (EG)
|
|
(T2G) (A1G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A)
|
|
(T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (?A)
|
|
(A2U) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
|
|
The electronic state is 4-A1G.
|
|
Alpha occ. eigenvalues -- -79.98031 -7.52242 -5.42034 -5.42034 -5.42034
|
|
Alpha occ. eigenvalues -- -0.83552 -0.39185 -0.39185 -0.39185
|
|
Alpha virt. eigenvalues -- 0.08116 0.08526 0.08526 0.08526 0.19484
|
|
Alpha virt. eigenvalues -- 0.19484 0.19484 0.19484 0.19484 0.49010
|
|
Alpha virt. eigenvalues -- 0.49010 0.49010 0.55601 0.55601 0.55601
|
|
Alpha virt. eigenvalues -- 0.55601 0.55601 0.58812 0.63890 0.63890
|
|
Alpha virt. eigenvalues -- 0.63890 0.63890 0.63890 0.63890 0.63890
|
|
Alpha virt. eigenvalues -- 1.63586 1.63586 1.63586 1.63586 1.63586
|
|
Alpha virt. eigenvalues -- 1.85395 1.85395 1.85395 1.85395 1.85395
|
|
Alpha virt. eigenvalues -- 1.85395 1.85395 2.26959 2.26959 2.26959
|
|
Alpha virt. eigenvalues -- 3.30774
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -79.98031 -7.52242 -5.42034 -5.42034 -5.42034
|
|
1 1 P 1S 1.00104 -0.27258 0.00000 0.00000 0.00000
|
|
2 2S -0.00338 0.99460 0.00000 0.00000 0.00000
|
|
3 3S 0.00045 -0.00902 0.00000 0.00000 0.00000
|
|
4 4S -0.00086 0.06077 0.00000 0.00000 0.00000
|
|
5 5S -0.00020 0.00308 0.00000 0.00000 0.00000
|
|
6 6S 0.00006 -0.00075 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.96092
|
|
8 7PY 0.00000 0.00000 0.00000 0.96092 0.00000
|
|
9 7PZ 0.00000 0.00000 0.96092 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00413
|
|
11 8PY 0.00000 0.00000 0.00000 -0.00413 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.00413 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.07739
|
|
14 9PY 0.00000 0.00000 0.00000 0.07739 0.00000
|
|
15 9PZ 0.00000 0.00000 0.07739 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00226
|
|
17 10PY 0.00000 0.00000 0.00000 0.00226 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00226 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00065
|
|
20 11PY 0.00000 0.00000 0.00000 -0.00065 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.00065 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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V
|
|
Eigenvalues -- -0.83552 -0.39185 -0.39185 -0.39185 0.08116
|
|
1 1 P 1S 0.07487 0.00000 0.00000 0.00000 -0.01703
|
|
2 2S -0.28570 0.00000 0.00000 0.00000 0.15410
|
|
3 3S 0.61052 0.00000 0.00000 0.00000 0.02532
|
|
4 4S 0.07388 0.00000 0.00000 0.00000 -0.04831
|
|
5 5S 0.39850 0.00000 0.00000 0.00000 -1.40886
|
|
6 6S 0.00459 0.00000 0.00000 0.00000 1.87277
|
|
7 7PX 0.00000 0.00000 -0.22785 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.22785 0.00000
|
|
9 7PZ 0.00000 -0.22785 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.57440 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.57440 0.00000
|
|
12 8PZ 0.00000 0.57440 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.15238 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.15238 0.00000
|
|
15 9PZ 0.00000 0.15238 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.41054 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.41054 0.00000
|
|
18 10PZ 0.00000 0.41054 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.01567 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.01567 0.00000
|
|
21 11PZ 0.00000 0.01567 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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 0.08526 0.08526 0.08526 0.19484 0.19484
|
|
1 1 P 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 0.06247 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.06247 0.00000 0.00000
|
|
9 7PZ 0.00000 0.06247 0.00000 0.00000 0.00000
|
|
10 8PX -0.02780 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.02780 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.02780 0.00000 0.00000 0.00000
|
|
13 9PX -0.06602 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.06602 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.06602 0.00000 0.00000 0.00000
|
|
16 10PX -0.60997 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -0.60997 0.00000 0.00000
|
|
18 10PZ 0.00000 -0.60997 0.00000 0.00000 0.00000
|
|
19 11PX 1.29360 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 1.29360 0.00000 0.00000
|
|
21 11PZ 0.00000 1.29360 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.02531 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 -0.06573 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.07043
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.03786 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 0.09832 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.10536
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.36747 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 0.95443 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 1.02273
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(EG)--V (T2G)--V (T2G)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- 0.19484 0.19484 0.19484 0.49010 0.49010
|
|
1 1 P 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 0.14145 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.14145
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -1.36016 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -1.36016
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.01646 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.01646
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 1.89666 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 1.89666
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.72958 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.72958
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.06573 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.07043 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.07043 0.00000 0.00000
|
|
25 12D+2 -0.02531 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.09832 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.10536 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.10536 0.00000 0.00000
|
|
30 13D+2 0.03786 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.95443 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 1.02273 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 1.02273 0.00000 0.00000
|
|
35 14D+2 0.36747 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(T1U)--V (EG)--V (T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 0.49010 0.55601 0.55601 0.55601 0.55601
|
|
1 1 P 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 0.14145 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 -1.36016 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 -0.01646 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 1.89666 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 -0.72958 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.33785 0.00000 0.00000 1.13290
|
|
23 12D+1 0.00000 0.00000 1.18221 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 1.18221 0.00000
|
|
25 12D+2 0.00000 1.13290 0.00000 0.00000 -0.33785
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.04039 0.00000 0.00000 0.13544
|
|
28 13D+1 0.00000 0.00000 0.14133 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.14133 0.00000
|
|
30 13D+2 0.00000 0.13544 0.00000 0.00000 -0.04039
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.23083 0.00000 0.00000 -0.77405
|
|
33 14D+1 0.00000 0.00000 -0.80774 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.80774 0.00000
|
|
35 14D+2 0.00000 -0.77405 0.00000 0.00000 0.23083
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(T2G)--V (A1G)--V V (A2U)--V V
|
|
Eigenvalues -- 0.55601 0.58812 0.63890 0.63890 0.63890
|
|
1 1 P 1S 0.00000 -0.09661 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.23012 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -2.21139 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.18410 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 3.65763 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -1.56434 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 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 1.18221 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 0.14133 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 -0.80774 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.11342 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.11405
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.02465 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.11607 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.02157
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 1.03833 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 1.04406
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.22565 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 1.06256 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.19743
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V (T2G)--V
|
|
Eigenvalues -- 0.63890 0.63890 0.63890 0.63890 1.63586
|
|
1 1 P 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 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -1.22476
|
|
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 1.31492
|
|
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 0.46891
|
|
37 15F 0 0.00000 0.00000 0.00000 -0.02465 0.00000
|
|
38 15F+1 0.00000 0.02157 0.00000 0.00000 0.00000
|
|
39 15F-1 0.06190 0.00000 -0.09819 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 -0.11342 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.11405 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.09819 0.00000 -0.06190 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.22565 0.00000
|
|
45 16F+1 0.00000 -0.19743 0.00000 0.00000 0.00000
|
|
46 16F-1 -0.56665 0.00000 0.89886 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 1.03833 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 1.04406 0.00000 0.00000 0.00000
|
|
50 16F-3 0.89886 0.00000 0.56665 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(T2G)--V (T2G)--V (EG)--V (EG)--V V
|
|
Eigenvalues -- 1.63586 1.63586 1.63586 1.63586 1.85395
|
|
1 1 P 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 -1.17175 -0.35643 0.00000
|
|
23 12D+1 0.00000 -1.22476 0.00000 0.00000 0.00000
|
|
24 12D-1 -1.22476 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.35643 -1.17175 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 1.25801 0.38267 0.00000
|
|
28 13D+1 0.00000 1.31492 0.00000 0.00000 0.00000
|
|
29 13D-1 1.31492 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.38267 1.25801 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.44861 0.13646 0.00000
|
|
33 14D+1 0.00000 0.46891 0.00000 0.00000 0.00000
|
|
34 14D-1 0.46891 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.13646 0.44861 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.66827
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 1.02030
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.33420
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.51025
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V (A2U)--V V
|
|
Eigenvalues -- 1.85395 1.85395 1.85395 1.85395 1.85395
|
|
1 1 P 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 0.00000
|
|
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 15F 0 0.00000 1.16605 0.00000 0.00000 -0.35768
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.56402 0.00000 1.08143 0.00000 0.00000
|
|
40 15F+2 0.00000 0.35768 0.00000 0.00000 1.16605
|
|
41 15F-2 0.00000 0.00000 0.00000 1.21968 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 1.08143 0.00000 -0.56402 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.58313 0.00000 0.00000 0.17887
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 -0.28206 0.00000 -0.54081 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.17887 0.00000 0.00000 -0.58313
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.60995 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.54081 0.00000 0.28206 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
|
Eigenvalues -- 1.85395 2.26959 2.26959 2.26959 3.30774
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.01018
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.68171
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 4.32236
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -3.79043
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -2.91322
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.93885
|
|
7 7PX 0.00000 0.71986 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.71986 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.71986 0.00000
|
|
10 8PX 0.00000 1.94911 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 1.94911 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 1.94911 0.00000
|
|
13 9PX 0.00000 -1.90578 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -1.90578 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -1.90578 0.00000
|
|
16 10PX 0.00000 -0.98364 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -0.98364 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.98364 0.00000
|
|
19 11PX 0.00000 0.29916 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.29916 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.29916 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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 1.02030 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.66827 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 -0.51025 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 -0.33420 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08198
|
|
2 2S -0.29588 1.07087
|
|
3 3S 0.04862 -0.18340 0.37281
|
|
4 4S -0.01189 0.03934 0.04456 0.00915
|
|
5 5S 0.02880 -0.11079 0.24326 0.02963 0.15881
|
|
6 6S 0.00061 -0.00206 0.00281 0.00029 0.00183
|
|
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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00002
|
|
7 7PX 0.00000 0.97528
|
|
8 7PY 0.00000 0.00000 0.97528
|
|
9 7PZ 0.00000 0.00000 0.00000 0.97528
|
|
10 8PX 0.00000 -0.13484 0.00000 0.00000 0.32995
|
|
11 8PY 0.00000 0.00000 -0.13484 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.13484 0.00000
|
|
13 9PX 0.00000 0.03965 0.00000 0.00000 0.08721
|
|
14 9PY 0.00000 0.00000 0.03965 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.03965 0.00000
|
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16 10PX 0.00000 -0.09137 0.00000 0.00000 0.23581
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17 10PY 0.00000 0.00000 -0.09137 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 -0.09137 0.00000
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19 11PX 0.00000 -0.00419 0.00000 0.00000 0.00900
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20 11PY 0.00000 0.00000 -0.00419 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 -0.00419 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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11 12 13 14 15
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11 8PY 0.32995
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12 8PZ 0.00000 0.32995
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13 9PX 0.00000 0.00000 0.02921
|
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14 9PY 0.08721 0.00000 0.00000 0.02921
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15 9PZ 0.00000 0.08721 0.00000 0.00000 0.02921
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16 10PX 0.00000 0.00000 0.06273 0.00000 0.00000
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17 10PY 0.23581 0.00000 0.00000 0.06273 0.00000
|
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18 10PZ 0.00000 0.23581 0.00000 0.00000 0.06273
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19 11PX 0.00000 0.00000 0.00234 0.00000 0.00000
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20 11PY 0.00900 0.00000 0.00000 0.00234 0.00000
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21 11PZ 0.00000 0.00900 0.00000 0.00000 0.00234
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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16 17 18 19 20
|
|
16 10PX 0.16855
|
|
17 10PY 0.00000 0.16855
|
|
18 10PZ 0.00000 0.00000 0.16855
|
|
19 11PX 0.00643 0.00000 0.00000 0.00025
|
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20 11PY 0.00000 0.00643 0.00000 0.00000 0.00025
|
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21 11PZ 0.00000 0.00000 0.00643 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
|
|
21 11PZ 0.00025
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22 12D 0 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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26 27 28 29 30
|
|
26 12D-2 0.00000
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27 13D 0 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 32 33 34 35
|
|
31 13D-2 0.00000
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32 14D 0 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 37 38 39 40
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|
36 14D-2 0.00000
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37 15F 0 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 42 43 44 45
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41 15F-2 0.00000
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42 15F+3 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
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|
46 16F-1 0.00000
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47 16F+2 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000
|
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49 16F+3 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08198
|
|
2 2S -0.29588 1.07087
|
|
3 3S 0.04862 -0.18340 0.37281
|
|
4 4S -0.01189 0.03934 0.04456 0.00915
|
|
5 5S 0.02880 -0.11079 0.24326 0.02963 0.15881
|
|
6 6S 0.00061 -0.00206 0.00281 0.00029 0.00183
|
|
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
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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
|
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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
|
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00002
|
|
7 7PX 0.00000 0.92337
|
|
8 7PY 0.00000 0.00000 0.92337
|
|
9 7PZ 0.00000 0.00000 0.00000 0.92337
|
|
10 8PX 0.00000 -0.00397 0.00000 0.00000 0.00002
|
|
11 8PY 0.00000 0.00000 -0.00397 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.00397 0.00000
|
|
13 9PX 0.00000 0.07437 0.00000 0.00000 -0.00032
|
|
14 9PY 0.00000 0.00000 0.07437 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.07437 0.00000
|
|
16 10PX 0.00000 0.00217 0.00000 0.00000 -0.00001
|
|
17 10PY 0.00000 0.00000 0.00217 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00217 0.00000
|
|
19 11PX 0.00000 -0.00062 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.00062 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.00062 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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.00002
|
|
12 8PZ 0.00000 0.00002
|
|
13 9PX 0.00000 0.00000 0.00599
|
|
14 9PY -0.00032 0.00000 0.00000 0.00599
|
|
15 9PZ 0.00000 -0.00032 0.00000 0.00000 0.00599
|
|
16 10PX 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
17 10PY -0.00001 0.00000 0.00000 0.00017 0.00000
|
|
18 10PZ 0.00000 -0.00001 0.00000 0.00000 0.00017
|
|
19 11PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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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
|
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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
|
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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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.00001
|
|
17 10PY 0.00000 0.00001
|
|
18 10PZ 0.00000 0.00000 0.00001
|
|
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 0.00000 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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.00000
|
|
22 12D 0 0.00000 0.00000
|
|
23 12D+1 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 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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000 0.00000
|
|
28 13D+1 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 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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000 0.00000
|
|
33 14D+1 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 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 16F-1 0.00000
|
|
47 16F+2 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 P 1S 2.16395
|
|
2 2S -0.15952 2.14174
|
|
3 3S -0.00346 -0.05160 0.74563
|
|
4 4S -0.00308 0.05545 0.06368 0.01830
|
|
5 5S 0.00207 -0.05530 0.41691 0.03521 0.31762
|
|
6 6S 0.00002 -0.00053 0.00321 0.00020 0.00311
|
|
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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00004
|
|
7 7PX 0.00000 1.89865
|
|
8 7PY 0.00000 0.00000 1.89865
|
|
9 7PZ 0.00000 0.00000 0.00000 1.89865
|
|
10 8PX 0.00000 -0.02075 0.00000 0.00000 0.32997
|
|
11 8PY 0.00000 0.00000 -0.02075 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.02075 0.00000
|
|
13 9PX 0.00000 0.05514 0.00000 0.00000 0.06160
|
|
14 9PY 0.00000 0.00000 0.05514 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.05514 0.00000
|
|
16 10PX 0.00000 -0.00522 0.00000 0.00000 0.16689
|
|
17 10PY 0.00000 0.00000 -0.00522 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.00522 0.00000
|
|
19 11PX 0.00000 -0.00007 0.00000 0.00000 0.00243
|
|
20 11PY 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.00007 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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.32997
|
|
12 8PZ 0.00000 0.32997
|
|
13 9PX 0.00000 0.00000 0.03520
|
|
14 9PY 0.06160 0.00000 0.00000 0.03520
|
|
15 9PZ 0.00000 0.06160 0.00000 0.00000 0.03520
|
|
16 10PX 0.00000 0.00000 0.01913 0.00000 0.00000
|
|
17 10PY 0.16689 0.00000 0.00000 0.01913 0.00000
|
|
18 10PZ 0.00000 0.16689 0.00000 0.00000 0.01913
|
|
19 11PX 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
20 11PY 0.00243 0.00000 0.00000 0.00020 0.00000
|
|
21 11PZ 0.00000 0.00243 0.00000 0.00000 0.00020
|
|
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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.16855
|
|
17 10PY 0.00000 0.16855
|
|
18 10PZ 0.00000 0.00000 0.16855
|
|
19 11PX 0.00434 0.00000 0.00000 0.00025
|
|
20 11PY 0.00000 0.00434 0.00000 0.00000 0.00025
|
|
21 11PZ 0.00000 0.00000 0.00434 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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.00025
|
|
22 12D 0 0.00000 0.00000
|
|
23 12D+1 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 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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000 0.00000
|
|
28 13D+1 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 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 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000 0.00000
|
|
33 14D+1 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 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 16F-1 0.00000
|
|
47 16F+2 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 P 1S 1.99998 0.99999 0.99999 0.00000
|
|
2 2S 1.93024 0.96512 0.96512 0.00000
|
|
3 3S 1.17436 0.58718 0.58718 0.00000
|
|
4 4S 0.16975 0.08488 0.08488 0.00000
|
|
5 5S 0.71961 0.35981 0.35981 0.00000
|
|
6 6S 0.00605 0.00303 0.00303 0.00000
|
|
7 7PX 1.92776 0.96889 0.95886 0.01003
|
|
8 7PY 1.92776 0.96889 0.95886 0.01003
|
|
9 7PZ 1.92776 0.96889 0.95886 0.01003
|
|
10 8PX 0.54013 0.54094 -0.00081 0.54175
|
|
11 8PY 0.54013 0.54094 -0.00081 0.54175
|
|
12 8PZ 0.54013 0.54094 -0.00081 0.54175
|
|
13 9PX 0.17127 0.12949 0.04178 0.08771
|
|
14 9PY 0.17127 0.12949 0.04178 0.08771
|
|
15 9PZ 0.17127 0.12949 0.04178 0.08771
|
|
16 10PX 0.35370 0.35352 0.00018 0.35334
|
|
17 10PY 0.35370 0.35352 0.00018 0.35334
|
|
18 10PZ 0.35370 0.35352 0.00018 0.35334
|
|
19 11PX 0.00714 0.00716 -0.00001 0.00717
|
|
20 11PY 0.00714 0.00716 -0.00001 0.00717
|
|
21 11PZ 0.00714 0.00716 -0.00001 0.00717
|
|
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 0.00000 0.00000 0.00000 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 15F 0 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 P 15.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 P 3.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 P 0.000000 3.000000
|
|
Sum of Mulliken charges = 0.00000 3.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 P 0.000000 3.000000
|
|
Electronic spatial extent (au): <R**2>= 30.3293
|
|
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= -13.5980 YY= -13.5980 ZZ= -13.5980
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -21.9147 YYYY= -21.9147 ZZZZ= -21.9147 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -7.3049 XXZZ= -7.3049 YYZZ= -7.3049
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-8.121947554618D+02 KE= 3.407056721808D+02
|
|
Symmetry AG KE= 2.479583376509D+02
|
|
Symmetry B1G KE= 4.088799706393D-61
|
|
Symmetry B2G KE= 4.048070285305D-61
|
|
Symmetry B3G KE= 4.594855377703D-61
|
|
Symmetry AU KE= 1.187655763849D-60
|
|
Symmetry B1U KE= 3.091577817663D+01
|
|
Symmetry B2U KE= 3.091577817663D+01
|
|
Symmetry B3U KE= 3.091577817663D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -79.980307 106.217912
|
|
2 (A1G)--O -7.522424 15.875337
|
|
3 (T1U)--O -5.420337 14.776311
|
|
4 (T1U)--O -5.420337 14.776311
|
|
5 (T1U)--O -5.420337 14.776311
|
|
6 (A1G)--O -0.835519 1.885920
|
|
7 (T1U)--O -0.391845 1.363155
|
|
8 (T1U)--O -0.391845 1.363155
|
|
9 (T1U)--O -0.391845 1.363155
|
|
10 (A1G)--V 0.081161 0.270896
|
|
11 (T1U)--V 0.085260 0.168786
|
|
12 (T1U)--V 0.085260 0.168786
|
|
13 (T1U)--V 0.085260 0.168786
|
|
14 (EG)--V 0.194838 0.284854
|
|
15 (T2G)--V 0.194838 0.284854
|
|
16 (EG)--V 0.194838 0.284854
|
|
17 (T2G)--V 0.194838 0.284854
|
|
18 (T2G)--V 0.194838 0.284854
|
|
19 (T1U)--V 0.490103 1.237253
|
|
20 (T1U)--V 0.490103 1.237253
|
|
21 (T1U)--V 0.490103 1.237253
|
|
22 (EG)--V 0.556013 0.996312
|
|
23 (T2G)--V 0.556013 0.996312
|
|
24 (T2G)--V 0.556013 0.996312
|
|
25 (EG)--V 0.556013 0.996312
|
|
26 (T2G)--V 0.556013 0.996312
|
|
27 (A1G)--V 0.588116 1.882372
|
|
28 V 0.638904 0.710678
|
|
29 (A2U)--V 0.638904 0.710678
|
|
30 V 0.638904 0.710678
|
|
31 V 0.638904 0.710678
|
|
32 V 0.638904 0.710678
|
|
33 V 0.638904 0.710678
|
|
34 V 0.638904 0.710678
|
|
35 (T2G)--V 1.635865 2.754806
|
|
36 (T2G)--V 1.635865 2.754806
|
|
37 (T2G)--V 1.635865 2.754806
|
|
38 (EG)--V 1.635865 2.754806
|
|
39 (EG)--V 1.635865 2.754806
|
|
40 V 1.853955 2.366845
|
|
41 V 1.853955 2.366845
|
|
42 V 1.853955 2.366845
|
|
43 V 1.853955 2.366845
|
|
44 (A2U)--V 1.853955 2.366845
|
|
45 V 1.853955 2.366845
|
|
46 V 1.853955 2.366845
|
|
47 (T1U)--V 2.269594 7.747309
|
|
48 (T1U)--V 2.269594 7.747309
|
|
49 (T1U)--V 2.269594 7.747309
|
|
50 (A1G)--V 3.307740 10.085198
|
|
Total kinetic energy from orbitals= 3.447951381315D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
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XY XZ YZ
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--------------------------------------------------------
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1 Atom 0.000000 0.000000 0.000000
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--------------------------------------------------------
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---------------------------------------------------------------------------------
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Anisotropic Spin Dipole Couplings in Principal Axis System
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---------------------------------------------------------------------------------
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Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
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Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
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Leave Link 601 at Wed Apr 3 23:44:04 2019, MaxMem= 33554432 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\P1(4)\LOOS\03-Apr-20
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19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,4\P\\Version=ES
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64L-G09RevD.01\State=4-A1G\HF=-340.7161235\MP2=-340.8006742\MP3=-340.8
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172362\PUHF=-340.7161235\PMP2-0=-340.8006742\MP4SDQ=-340.8187984\CCSD=
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-340.818149\CCSD(T)=-340.8221428\RMSD=4.072e-09\PG=OH [O(P1)]\\@
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|
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TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR.
|
|
TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END
|
|
OF TERROR.
|
|
|
|
-- JESSICA
|
|
CHILDREN OF DUNE
|
|
BY FRANK HERBERT
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|
Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds.
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|
File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Wed Apr 3 23:44:04 2019.
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