4343 lines
284 KiB
Plaintext
4343 lines
284 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C.inp
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Output=C.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42970/Gau-13244.inp" -scrdir="/mnt/beegfs/tmpdir/42970/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 13245.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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4-Apr-2019
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******************************************
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 09:26:02 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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C
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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= 12
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AtmWgt= 12.0000000
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 6.0000000
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Leave Link 101 at Thu Apr 4 09:26:03 2019, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry C(3)
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Framework group OH[O(C)]
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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 6 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Thu Apr 4 09:26:03 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 38 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.3398000000D+05 0.1468124114D-03
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0.5089000000D+04 0.1116460016D-02
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0.1157000000D+04 0.5890887108D-02
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0.3266000000D+03 0.2421725547D-01
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0.1061000000D+03 0.8317163879D-01
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0.3811000000D+02 0.2205684777D+00
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0.1475000000D+02 0.4287314969D+00
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0.6035000000D+01 0.3643614225D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.5089000000D+04 -0.1002265364D-04
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0.3266000000D+03 -0.4365894368D-03
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0.1061000000D+03 -0.1932312730D-02
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0.3811000000D+02 -0.2148394772D-01
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0.1475000000D+02 -0.9030916566D-01
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0.6035000000D+01 -0.4187915117D+00
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0.2530000000D+01 -0.5318019058D+00
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.7355000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.2905000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.1111000000D+00 0.1000000000D+01
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Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.4145000000D-01 0.1000000000D+01
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Atom C1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.3451000000D+02 0.3168785521D-01
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0.7915000000D+01 0.2128943073D+00
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0.2368000000D+01 0.8395867520D+00
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Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.8132000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.2890000000D+00 0.1000000000D+01
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Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.1007000000D+00 0.1000000000D+01
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Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.3218000000D-01 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.1848000000D+01 0.1000000000D+01
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Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.6490000000D+00 0.1000000000D+01
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Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.2280000000D+00 0.1000000000D+01
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Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
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0.7660000000D-01 0.1000000000D+01
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Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
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0.1419000000D+01 0.1000000000D+01
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Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
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0.4850000000D+00 0.1000000000D+01
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Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
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0.1870000000D+00 0.1000000000D+01
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Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
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0.1011000000D+01 0.1000000000D+01
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Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
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0.4240000000D+00 0.1000000000D+01
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There are 30 symmetry adapted cartesian basis functions of AG symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 3 symmetry adapted cartesian basis functions of AU symmetry.
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There are 14 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 14 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 14 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 20 symmetry adapted basis functions of AG symmetry.
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There are 8 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 8 symmetry adapted basis functions of B3G symmetry.
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There are 3 symmetry adapted basis functions of AU symmetry.
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There are 11 symmetry adapted basis functions of B1U symmetry.
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There are 11 symmetry adapted basis functions of B2U symmetry.
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There are 11 symmetry adapted basis functions of B3U symmetry.
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80 basis functions, 124 primitive gaussians, 105 cartesian basis functions
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4 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Apr 4 09:26:04 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 80 RedAO= T EigKep= 4.08D-02 NBF= 20 8 8 8 3 11 11 11
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NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 3 11 11 11
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Leave Link 302 at Thu Apr 4 09:26:04 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 Thu Apr 4 09:26:05 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.22D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+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= -37.5370792543535
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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)
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Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
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(EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G)
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(T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U)
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(T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1G) (T1G)
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(T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2G)
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(T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U)
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(T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) (T1G)
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(T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2G)
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(T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U)
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(T1U) (T1U) (T1U) (A1G)
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Leave Link 401 at Thu Apr 4 09:26:06 2019, MaxMem= 33554432 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9851027.
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IVT= 53955 IEndB= 53955 NGot= 33554432 MDV= 32147206
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LenX= 32147206 LenY= 32135740
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -37.6766815805991
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DIIS: error= 5.97D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -37.6766815805991 IErMin= 1 ErrMin= 5.97D-02
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ErrMax= 5.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-02 BMatP= 5.28D-02
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IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-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= 0.141 Goal= None Shift= 0.000
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GapD= 0.141 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=1.47D-03 MaxDP=4.16D-02 OVMax= 1.20D-01
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -37.6803319043360 Delta-E= -0.003650323737 Rises=F Damp=T
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DIIS: error= 2.91D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -37.6803319043360 IErMin= 2 ErrMin= 2.91D-02
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ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-02 BMatP= 5.28D-02
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IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01
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Coeff-Com: -0.688D+00 0.169D+01
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Coeff-En: 0.248D+00 0.752D+00
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Coeff: -0.415D+00 0.142D+01
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Gap= 0.103 Goal= None Shift= 0.000
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RMSDP=2.47D-03 MaxDP=9.12D-02 DE=-3.65D-03 OVMax= 2.19D-01
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -37.6661740721887 Delta-E= 0.014157832147 Rises=F Damp=F
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DIIS: error= 2.63D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 2 EnMin= -37.6803319043360 IErMin= 3 ErrMin= 2.63D-02
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ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-03 BMatP= 1.39D-02
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IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01
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Coeff-Com: -0.557D+00 0.106D+01 0.493D+00
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Coeff-En: 0.000D+00 0.718D+00 0.282D+00
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Coeff: -0.411D+00 0.973D+00 0.437D+00
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Gap= 0.111 Goal= None Shift= 0.000
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RMSDP=1.78D-03 MaxDP=6.51D-02 DE= 1.42D-02 OVMax= 1.22D-01
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -37.6864844115139 Delta-E= -0.020310339325 Rises=F Damp=F
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DIIS: error= 7.45D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -37.6864844115139 IErMin= 4 ErrMin= 7.45D-03
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ErrMax= 7.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-04 BMatP= 9.37D-03
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|
IDIUse=3 WtCom= 9.25D-01 WtEn= 7.45D-02
|
|
Coeff-Com: -0.317D+00 0.600D+00 0.124D+00 0.593D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.294D+00 0.555D+00 0.115D+00 0.624D+00
|
|
Gap= 0.111 Goal= None Shift= 0.000
|
|
RMSDP=2.87D-04 MaxDP=1.02D-02 DE=-2.03D-02 OVMax= 2.32D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6877975850911 Delta-E= -0.001313173577 Rises=F Damp=F
|
|
DIIS: error= 4.17D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -37.6877975850911 IErMin= 5 ErrMin= 4.17D-03
|
|
ErrMax= 4.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 7.29D-04
|
|
IDIUse=3 WtCom= 9.58D-01 WtEn= 4.17D-02
|
|
Coeff-Com: -0.109D+00 0.213D+00 0.920D-01-0.835D+00 0.164D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.104D+00 0.204D+00 0.881D-01-0.801D+00 0.161D+01
|
|
Gap= 0.110 Goal= None Shift= 0.000
|
|
RMSDP=1.86D-04 MaxDP=5.83D-03 DE=-1.31D-03 OVMax= 1.53D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6882332556974 Delta-E= -0.000435670606 Rises=F Damp=F
|
|
DIIS: error= 1.69D-03 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -37.6882332556974 IErMin= 6 ErrMin= 1.69D-03
|
|
ErrMax= 1.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 2.05D-04
|
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02
|
|
Coeff-Com: 0.497D-01-0.925D-01-0.553D-01 0.267D+00-0.130D+01 0.213D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.489D-01-0.909D-01-0.543D-01 0.263D+00-0.128D+01 0.211D+01
|
|
Gap= 0.109 Goal= None Shift= 0.000
|
|
RMSDP=2.25D-04 MaxDP=8.29D-03 DE=-4.36D-04 OVMax= 1.77D-02
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6882890071674 Delta-E= -0.000055751470 Rises=F Damp=F
|
|
DIIS: error= 9.20D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -37.6882890071674 IErMin= 7 ErrMin= 9.20D-04
|
|
ErrMax= 9.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 3.35D-05
|
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03
|
|
EnCoef did 11 forward-backward iterations
|
|
Coeff-Com: -0.218D-04-0.403D-03 0.104D-02 0.101D+00-0.340D+00 0.680D+00
|
|
Coeff-Com: 0.558D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.333D-01 0.000D+00 0.000D+00 0.129D-01
|
|
Coeff-En: 0.954D+00
|
|
Coeff: -0.216D-04-0.399D-03 0.133D-02 0.100D+00-0.337D+00 0.674D+00
|
|
Coeff: 0.561D+00
|
|
Gap= 0.109 Goal= None Shift= 0.000
|
|
RMSDP=9.34D-05 MaxDP=3.56D-03 DE=-5.58D-05 OVMax= 6.95D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6883226488028 Delta-E= -0.000033641635 Rises=F Damp=F
|
|
DIIS: error= 1.90D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -37.6883226488028 IErMin= 8 ErrMin= 1.90D-05
|
|
ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 1.23D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.503D-03 0.898D-03 0.114D-02-0.218D-02 0.264D-01-0.390D-01
|
|
Coeff-Com: 0.617D-01 0.951D+00
|
|
Coeff: -0.503D-03 0.898D-03 0.114D-02-0.218D-02 0.264D-01-0.390D-01
|
|
Coeff: 0.617D-01 0.951D+00
|
|
Gap= 0.109 Goal= None Shift= 0.000
|
|
RMSDP=1.37D-06 MaxDP=4.04D-05 DE=-3.36D-05 OVMax= 5.86D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6883226589454 Delta-E= -0.000000010143 Rises=F Damp=F
|
|
DIIS: error= 1.22D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -37.6883226589454 IErMin= 9 ErrMin= 1.22D-05
|
|
ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 6.41D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.620D-04 0.116D-03-0.419D-04 0.117D-02-0.485D-02 0.612D-02
|
|
Coeff-Com: 0.895D-02-0.308D+00 0.130D+01
|
|
Coeff: -0.620D-04 0.116D-03-0.419D-04 0.117D-02-0.485D-02 0.612D-02
|
|
Coeff: 0.895D-02-0.308D+00 0.130D+01
|
|
Gap= 0.109 Goal= None Shift= 0.000
|
|
RMSDP=1.27D-06 MaxDP=4.80D-05 DE=-1.01D-08 OVMax= 8.98D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6883226654859 Delta-E= -0.000000006540 Rises=F Damp=F
|
|
DIIS: error= 8.34D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -37.6883226654859 IErMin=10 ErrMin= 8.34D-07
|
|
ErrMax= 8.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-12 BMatP= 2.34D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.395D-05-0.696D-05 0.542D-05-0.174D-03 0.594D-03-0.108D-02
|
|
Coeff-Com: -0.952D-03 0.463D-01-0.161D+00 0.112D+01
|
|
Coeff: 0.395D-05-0.696D-05 0.542D-05-0.174D-03 0.594D-03-0.108D-02
|
|
Coeff: -0.952D-03 0.463D-01-0.161D+00 0.112D+01
|
|
Gap= 0.109 Goal= None Shift= 0.000
|
|
RMSDP=6.51D-08 MaxDP=2.23D-06 DE=-6.54D-09 OVMax= 5.40D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6883226655055 Delta-E= -0.000000000020 Rises=F Damp=F
|
|
DIIS: error= 5.10D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -37.6883226655055 IErMin=11 ErrMin= 5.10D-08
|
|
ErrMax= 5.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 7.74D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.172D-06-0.349D-06 0.319D-06-0.596D-05 0.381D-04-0.360D-04
|
|
Coeff-Com: -0.746D-04 0.144D-02-0.748D-02-0.114D-01 0.102D+01
|
|
Coeff: 0.172D-06-0.349D-06 0.319D-06-0.596D-05 0.381D-04-0.360D-04
|
|
Coeff: -0.746D-04 0.144D-02-0.748D-02-0.114D-01 0.102D+01
|
|
Gap= 0.109 Goal= None Shift= 0.000
|
|
RMSDP=4.12D-09 MaxDP=1.44D-07 DE=-1.96D-11 OVMax= 3.28D-07
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -37.6883226655 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.41D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.768731432425D+01 PE=-8.813386637074D+01 EE= 1.275822938098D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Thu Apr 4 09:26:12 2019, MaxMem= 33554432 cpu: 4.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 3.22D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.89D-04
|
|
Largest core mixing into a valence orbital is 4.32D-05
|
|
Largest valence mixing into a core orbital is 2.70D-04
|
|
Largest core mixing into a valence orbital is 1.24D-04
|
|
Range of M.O.s used for correlation: 2 80
|
|
NBasis= 80 NAE= 4 NBE= 2 NFC= 1 NFV= 0
|
|
NROrb= 79 NOA= 3 NOB= 1 NVA= 76 NVB= 78
|
|
Singles contribution to E2= -0.3249194007D-02
|
|
Leave Link 801 at Thu Apr 4 09:26:16 2019, MaxMem= 33554432 cpu: 2.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 3 LenV= 33139375
|
|
LASXX= 90392 LTotXX= 90392 LenRXX= 90392
|
|
LTotAB= 95000 MaxLAS= 1318905 LenRXY= 1318905
|
|
NonZer= 1418445 LenScr= 2621440 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 4030737
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 3.
|
|
(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= 33139375
|
|
LASXX= 30954 LTotXX= 30954 LenRXX= 439635
|
|
LTotAB= 30347 MaxLAS= 439635 LenRXY= 30347
|
|
NonZer= 472815 LenScr= 1310720 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1780702
|
|
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 = 0.4491898059D-02 E2= -0.1379873758D-01
|
|
alpha-beta T2 = 0.2231852211D-01 E2= -0.6049756619D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1014349879D+01
|
|
E2 = -0.7754549777D-01 EUMP2 = -0.37765868163277D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.37688322666D+02 E(PMP2)= -0.37765868163D+02
|
|
Leave Link 804 at Thu Apr 4 09:26:28 2019, MaxMem= 33554432 cpu: 10.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9776265.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
MP4(R+Q)= 0.15833416D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.1651237D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0757431845
|
|
E3= -0.14026121D-01 EROMP3= -0.37779894284D+02
|
|
E4(SDQ)= -0.30099778D-02 ROMP4(SDQ)= -0.37782904262D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.75697846E-01 E(Corr)= -37.764020512
|
|
NORM(A)= 0.10135030D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 9.6346047D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0770881186
|
|
DE(Corr)= -0.89334918E-01 E(CORR)= -37.777657583 Delta=-1.36D-02
|
|
NORM(A)= 0.10141531D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 9.0205615D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0879733323
|
|
DE(Corr)= -0.89727455E-01 E(CORR)= -37.778050121 Delta=-3.93D-04
|
|
NORM(A)= 0.10207793D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 3.8918675D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0981521545
|
|
DE(Corr)= -0.93236151E-01 E(CORR)= -37.781558817 Delta=-3.51D-03
|
|
NORM(A)= 0.10292923D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.1066383D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0992516797
|
|
DE(Corr)= -0.96653605E-01 E(CORR)= -37.784976271 Delta=-3.42D-03
|
|
NORM(A)= 0.10303217D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.5996835D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0959162339
|
|
DE(Corr)= -0.97009086E-01 E(CORR)= -37.785331751 Delta=-3.55D-04
|
|
NORM(A)= 0.10273407D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 3.0297705D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0959872869
|
|
DE(Corr)= -0.95949963E-01 E(CORR)= -37.784272629 Delta= 1.06D-03
|
|
NORM(A)= 0.10274137D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 9.6263559D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0959681767
|
|
DE(Corr)= -0.95975856E-01 E(CORR)= -37.784298521 Delta=-2.59D-05
|
|
NORM(A)= 0.10273953D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.4681424D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0959695697
|
|
DE(Corr)= -0.95969140E-01 E(CORR)= -37.784291806 Delta= 6.72D-06
|
|
NORM(A)= 0.10273966D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 2.7193161D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0959695265
|
|
DE(Corr)= -0.95969541E-01 E(CORR)= -37.784292206 Delta=-4.01D-07
|
|
NORM(A)= 0.10273966D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 8.5800459D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0959695406
|
|
DE(Corr)= -0.95969534E-01 E(CORR)= -37.784292199 Delta= 7.10D-09
|
|
NORM(A)= 0.10273966D+01
|
|
CI/CC converged in 11 iterations to DelEn= 7.10D-09 Conv= 1.00D-07 ErrA1= 8.58D-07 Conv= 1.00D-05
|
|
Largest amplitude= 7.00D-02
|
|
Time for triples= 13.93 seconds.
|
|
T4(CCSD)= -0.24747284D-02
|
|
T5(CCSD)= -0.16634743D-04
|
|
CCSD(T)= -0.37786783562D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 09:27:47 2019, MaxMem= 33554432 cpu: 22.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (?A) (?A)
|
|
Virtual (?A) (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G)
|
|
(?B) (?A) (?A) (?A) (?B) (?A) (?A) (?A) (A2U)
|
|
(?A) (?A) (?A) (?B) (?C) (?C) (?C) (?B) (?A) (?A)
|
|
(?A) (?B) (?B) (?C) (?C) (?C) (?B) (?C) (?C) (?C)
|
|
(?B) (?B) (?D) (?D) (?D) (?B) (?A) (?A) (?A) (?A)
|
|
(A2U) (?A) (?A) (?E) (?E) (?E) (T2G) (?D) (?D)
|
|
(?D) (T2G) (?D) (?D) (T2G) (?D) (EG) (T2G) (T2G)
|
|
(T2G) (EG) (?E) (?E) (?E) (A2U) (?E) (?E) (?E)
|
|
(A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -11.34756 -0.82069 -0.43336 -0.43336
|
|
Alpha virt. eigenvalues -- 0.01174 0.08150 0.08362 0.08362 0.10523
|
|
Alpha virt. eigenvalues -- 0.23461 0.23517 0.23517 0.23724 0.23724
|
|
Alpha virt. eigenvalues -- 0.41978 0.41978 0.46329 0.49379 0.75447
|
|
Alpha virt. eigenvalues -- 0.75577 0.75577 0.75979 0.75979 0.76125
|
|
Alpha virt. eigenvalues -- 0.76125 0.76663 0.76663 0.76932 0.76932
|
|
Alpha virt. eigenvalues -- 0.77235 1.56494 1.56494 1.59625 2.09777
|
|
Alpha virt. eigenvalues -- 2.11518 2.11684 2.11684 2.12184 2.12184
|
|
Alpha virt. eigenvalues -- 2.13022 2.13022 2.14198 2.14198 2.19168
|
|
Alpha virt. eigenvalues -- 2.19168 2.19749 2.19749 2.20032 2.26563
|
|
Alpha virt. eigenvalues -- 2.26793 2.26793 2.27489 2.27489 2.28667
|
|
Alpha virt. eigenvalues -- 2.28667 5.78485 5.78485 5.78589 5.92006
|
|
Alpha virt. eigenvalues -- 5.92283 5.92283 5.93116 5.93116 5.94506
|
|
Alpha virt. eigenvalues -- 5.94506 5.96459 5.96459 6.35273 6.35628
|
|
Alpha virt. eigenvalues -- 6.35628 6.36719 6.36719 6.45654 6.46021
|
|
Alpha virt. eigenvalues -- 6.46021 6.47129 6.47129 6.48999 6.48999
|
|
Alpha virt. eigenvalues -- 20.44358
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O V
|
|
Eigenvalues -- -11.34756 -0.82069 -0.43336 -0.43336 0.01174
|
|
1 1 C 1S 0.62702 -0.13280 0.00000 0.00000 0.00000
|
|
2 2S -0.40826 0.22155 0.00000 0.00000 0.00000
|
|
3 3S 0.01591 0.27317 0.00000 0.00000 0.00000
|
|
4 4S -0.00406 0.58889 0.00000 0.00000 0.00000
|
|
5 5S 0.00146 0.28132 0.00000 0.00000 0.00000
|
|
6 6S -0.00043 0.00294 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.16978 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.09204
|
|
9 7PZ 0.00000 0.00000 0.00000 0.16978 0.00000
|
|
10 8PX 0.00000 0.00000 0.34146 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.17359
|
|
12 8PZ 0.00000 0.00000 0.00000 0.34146 0.00000
|
|
13 9PX 0.00000 0.00000 0.46596 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.29256
|
|
15 9PZ 0.00000 0.00000 0.00000 0.46596 0.00000
|
|
16 10PX 0.00000 0.00000 0.24468 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.22172
|
|
18 10PZ 0.00000 0.00000 0.00000 0.24468 0.00000
|
|
19 11PX 0.00000 0.00000 0.00702 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.56173
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00702 0.00000
|
|
22 12D 0 -0.00006 0.00057 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 -0.00010 0.00098 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00028 -0.00017 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 0.00048 -0.00029 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00003 0.00209 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 -0.00006 0.00361 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00002 0.00087 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00004 0.00151 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00054
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00069
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.00086
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.00111
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00390
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.00504
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.08150 0.08362 0.08362 0.10523 0.23461
|
|
1 1 C 1S 0.02937 0.00000 0.00000 0.00000 0.00049
|
|
2 2S -0.06623 0.00000 0.00000 0.00000 -0.00230
|
|
3 3S -0.17557 0.00000 0.00000 0.00000 -0.01190
|
|
4 4S 0.22689 0.00000 0.00000 0.00000 0.03595
|
|
5 5S -1.36826 0.00000 0.00000 0.00000 -0.08274
|
|
6 6S 1.81896 0.00000 0.00000 0.00000 0.07061
|
|
7 7PX 0.00000 -0.02642 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.08074 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.02642 0.00000 0.00000
|
|
10 8PX 0.00000 -0.09149 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.20518 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.09149 0.00000 0.00000
|
|
13 9PX 0.00000 0.02972 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -0.11567 0.00000
|
|
15 9PZ 0.00000 0.00000 0.02972 0.00000 0.00000
|
|
16 10PX 0.00000 -0.51471 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -0.82907 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.51471 0.00000 0.00000
|
|
19 11PX 0.00000 1.26651 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 1.17652 0.00000
|
|
21 11PZ 0.00000 0.00000 1.26651 0.00000 0.00000
|
|
22 12D 0 -0.00002 0.00000 0.00000 0.00000 -0.00464
|
|
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 -0.00003 0.00000 0.00000 0.00000 -0.00804
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00038 0.00000 0.00000 0.00000 0.03459
|
|
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 -0.00067 0.00000 0.00000 0.00000 0.05991
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00244 0.00000 0.00000 0.00000 -0.09801
|
|
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 0.00422 0.00000 0.00000 0.00000 -0.16977
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 -0.01610 0.00000 0.00000 0.00000 0.54962
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 -0.02789 0.00000 0.00000 0.00000 0.95197
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00039 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00050 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00087 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00035 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00171 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00112 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00137 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00221 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.00178 0.00000 0.00000
|
|
57 18F+1 0.00000 -0.00073 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
59 18F+2 0.00000 0.00000 -0.00230 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.00281 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00075 0.00000
|
|
63 19G 0 -0.00001 0.00000 0.00000 0.00000 0.00020
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 -0.00001 0.00000 0.00000 0.00000 0.00029
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 -0.00001 0.00000 0.00000 0.00000 0.00039
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00003 0.00000 0.00000 0.00000 -0.00111
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00005 0.00000 0.00000 0.00000 -0.00166
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00006 0.00000 0.00000 0.00000 -0.00220
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (T2G)--V V V
|
|
Eigenvalues -- 0.23517 0.23517 0.23724 0.23724 0.41978
|
|
1 1 C 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 -0.12849
|
|
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 -0.06865
|
|
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 -1.00263
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 1.89457
|
|
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 -0.78383
|
|
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 -0.00779 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.00900 0.00000 0.00000
|
|
24 12D-1 -0.00921 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00450 0.00000
|
|
26 12D-2 0.00000 -0.00921 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.06287 0.00000
|
|
28 13D+1 0.00000 0.00000 0.07260 0.00000 0.00000
|
|
29 13D-1 0.07011 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.03630 0.00000
|
|
31 13D-2 0.00000 0.07011 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.16823 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.19425 0.00000 0.00000
|
|
34 14D-1 -0.19572 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.09713 0.00000
|
|
36 14D-2 0.00000 -0.19572 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.95117 0.00000
|
|
38 15D+1 0.00000 0.00000 1.09832 0.00000 0.00000
|
|
39 15D-1 1.09945 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.54916 0.00000
|
|
41 15D-2 0.00000 1.09945 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00146
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00566
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.00559
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.02165
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
65 19G-1 0.00035 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
67 19G-2 0.00000 0.00017 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
69 19G-3 0.00031 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.00022 0.00000
|
|
71 19G-4 0.00000 0.00044 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -0.00108 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.00068 0.00000 0.00000
|
|
74 20G-1 -0.00204 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.00096 0.00000
|
|
76 20G-2 0.00000 -0.00096 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.00180 0.00000 0.00000
|
|
78 20G-3 -0.00180 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00128 0.00000
|
|
80 20G-4 0.00000 -0.00254 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.41978 0.46329 0.49379 0.75447 0.75577
|
|
1 1 C 1S 0.00000 0.00000 0.08923 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.09546 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.27925 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -2.66536 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 3.73270 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -1.54715 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.00265
|
|
8 7PY 0.00000 -0.15495 0.00000 -0.00281 0.00000
|
|
9 7PZ -0.12849 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00200
|
|
11 8PY 0.00000 -0.11297 0.00000 0.00348 0.00000
|
|
12 8PZ -0.06865 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.02420
|
|
14 9PY 0.00000 -1.14783 0.00000 -0.02960 0.00000
|
|
15 9PZ -1.00263 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.03808
|
|
17 10PY 0.00000 1.79742 0.00000 0.04755 0.00000
|
|
18 10PZ 1.89457 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.01316
|
|
20 11PY 0.00000 -0.72404 0.00000 -0.01621 0.00000
|
|
21 11PZ -0.78383 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.00118 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 -0.00205 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00578 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 0.01002 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.02193 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 -0.03798 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.01587 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.02748 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.01039
|
|
44 16F-1 0.00000 0.00036 0.00000 0.02540 0.00000
|
|
45 16F+2 0.00025 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.04026
|
|
48 16F-3 0.00000 0.00046 0.00000 0.03280 0.00000
|
|
49 17F 0 0.00358 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.05481
|
|
51 17F-1 0.00000 0.00532 0.00000 -0.13406 0.00000
|
|
52 17F+2 0.00463 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.21229
|
|
55 17F-3 0.00000 0.00686 0.00000 -0.17307 0.00000
|
|
56 18F 0 -0.01370 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.27907
|
|
58 18F-1 0.00000 -0.01669 0.00000 0.68343 0.00000
|
|
59 18F+2 -0.01768 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 1.08085
|
|
62 18F-3 0.00000 -0.02154 0.00000 0.88231 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V (A2U)--V V V V
|
|
Eigenvalues -- 0.75577 0.75979 0.75979 0.76125 0.76125
|
|
1 1 C 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 -0.00265 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 0.00200 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 -0.02420 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 0.03808 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 -0.01316 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.02546 0.00000 0.00000 0.03344 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.04095
|
|
44 16F-1 0.00000 0.00000 0.03308 0.00000 0.00000
|
|
45 16F+2 0.03287 0.00000 0.00000 -0.02590 0.00000
|
|
46 16F-2 0.00000 0.04184 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.01057
|
|
48 16F-3 0.00000 0.00000 -0.02562 0.00000 0.00000
|
|
49 17F 0 -0.13426 0.00000 0.00000 -0.17520 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.21458
|
|
51 17F-1 0.00000 0.00000 -0.17409 0.00000 0.00000
|
|
52 17F+2 -0.17333 0.00000 0.00000 0.13571 0.00000
|
|
53 17F-2 0.00000 -0.22021 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.05540
|
|
55 17F-3 0.00000 0.00000 0.13485 0.00000 0.00000
|
|
56 18F 0 0.68359 0.00000 0.00000 0.88354 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 1.08211
|
|
58 18F-1 0.00000 0.00000 0.88302 0.00000 0.00000
|
|
59 18F+2 0.88251 0.00000 0.00000 -0.68439 0.00000
|
|
60 18F-2 0.00000 1.11694 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.27940
|
|
62 18F-3 0.00000 0.00000 -0.68398 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.76663 0.76663 0.76932 0.76932 0.77235
|
|
1 1 C 1S 0.00230 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.02315 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.09688 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.11346 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -0.04589 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 0.02924 0.00000 0.00000 0.00000 0.05229
|
|
23 12D+1 0.00000 0.00000 0.00000 0.06038 0.00000
|
|
24 12D-1 0.00000 0.05901 0.00000 0.00000 0.00000
|
|
25 12D+2 0.05064 0.00000 0.00000 0.00000 -0.03019
|
|
26 12D-2 0.00000 0.00000 0.05901 0.00000 0.00000
|
|
27 13D 0 -0.06860 0.00000 0.00000 0.00000 -0.11159
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.12885 0.00000
|
|
29 13D-1 0.00000 -0.13531 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.11881 0.00000 0.00000 0.00000 0.06443
|
|
31 13D-2 0.00000 0.00000 -0.13531 0.00000 0.00000
|
|
32 14D 0 0.67279 0.00000 0.00000 0.00000 1.16027
|
|
33 14D+1 0.00000 0.00000 0.00000 1.33977 0.00000
|
|
34 14D-1 0.00000 1.34468 0.00000 0.00000 0.00000
|
|
35 14D+2 1.16531 0.00000 0.00000 0.00000 -0.66988
|
|
36 14D-2 0.00000 0.00000 1.34468 0.00000 0.00000
|
|
37 15D 0 -0.34052 0.00000 0.00000 0.00000 -0.59165
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.68318 0.00000
|
|
39 15D-1 0.00000 -0.68201 0.00000 0.00000 0.00000
|
|
40 15D+2 -0.58980 0.00000 0.00000 0.00000 0.34159
|
|
41 15D-2 0.00000 0.00000 -0.68201 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00024 0.00000 0.00000 0.00000 0.00021
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
65 19G-1 0.00000 0.00043 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00036 0.00000 0.00000 0.00000 0.00019
|
|
67 19G-2 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
69 19G-3 0.00000 0.00038 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00047 0.00000 0.00000 0.00000 -0.00025
|
|
71 19G-4 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
72 20G 0 -0.00461 0.00000 0.00000 0.00000 -0.00440
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.00279 0.00000
|
|
74 20G-1 0.00000 -0.00840 0.00000 0.00000 0.00000
|
|
75 20G+2 -0.00687 0.00000 0.00000 0.00000 -0.00394
|
|
76 20G-2 0.00000 0.00000 -0.00396 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 -0.00737 0.00000
|
|
78 20G-3 0.00000 -0.00741 0.00000 0.00000 0.00000
|
|
79 20G+4 -0.00908 0.00000 0.00000 0.00000 0.00521
|
|
80 20G-4 0.00000 0.00000 -0.01047 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.56494 1.56494 1.59625 2.09777 2.11518
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.13835 0.00657
|
|
2 2S 0.00000 0.00000 0.00000 -0.58719 -0.02790
|
|
3 3S 0.00000 0.00000 0.00000 -3.29909 -0.15670
|
|
4 4S 0.00000 0.00000 0.00000 4.45490 0.21149
|
|
5 5S 0.00000 0.00000 0.00000 -2.64684 -0.12559
|
|
6 6S 0.00000 0.00000 0.00000 0.78478 0.03722
|
|
7 7PX -0.18461 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.18915 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.18461 0.00000 0.00000 0.00000
|
|
10 8PX -1.33082 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -1.35820 0.00000 0.00000
|
|
12 8PZ 0.00000 -1.33082 0.00000 0.00000 0.00000
|
|
13 9PX 2.09992 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 2.05648 0.00000 0.00000
|
|
15 9PZ 0.00000 2.09992 0.00000 0.00000 0.00000
|
|
16 10PX -1.18885 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -1.16682 0.00000 0.00000
|
|
18 10PZ 0.00000 -1.18885 0.00000 0.00000 0.00000
|
|
19 11PX 0.36126 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.35363 0.00000 0.00000
|
|
21 11PZ 0.00000 0.36126 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00529 0.00120
|
|
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 0.00916 0.00208
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.04638 -0.00059
|
|
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
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30 13D+2 0.00000 0.00000 0.00000 -0.08034 -0.00101
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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 0.03704 0.00752
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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 0.06415 0.01303
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 -0.01338 -0.00253
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 -0.02318 -0.00439
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00326 0.00000 0.00000 0.00000
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43 16F+1 0.00133 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00407 0.00000 0.00000
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45 16F+2 0.00000 0.00421 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00516 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00525 0.00000 0.00000
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49 17F 0 0.00000 -0.01363 0.00000 0.00000 0.00000
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50 17F+1 -0.00557 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 -0.01623 0.00000 0.00000
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52 17F+2 0.00000 -0.01760 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 -0.02155 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 -0.02095 0.00000 0.00000
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56 18F 0 0.00000 0.00778 0.00000 0.00000 0.00000
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57 18F+1 0.00318 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00928 0.00000 0.00000
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59 18F+2 0.00000 0.01005 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.01230 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.01198 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00371 -0.07420
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00554 -0.11061
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00733 -0.14633
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 -0.01971 0.41470
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 -0.02939 0.61820
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 -0.03888 0.81780
|
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 2.11684 2.11684 2.12184 2.12184 2.13022
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 -0.00103 0.00000
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23 12D+1 0.00000 0.00000 0.00119 0.00000 0.00000
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24 12D-1 0.00000 0.00171 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00059 0.00000
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26 12D-2 0.00171 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 -0.00289 0.00000
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28 13D+1 0.00000 0.00000 0.00334 0.00000 0.00000
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29 13D-1 0.00000 0.00347 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00167 0.00000
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31 13D-2 0.00347 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 -0.00555 0.00000
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33 14D+1 0.00000 0.00000 0.00641 0.00000 0.00000
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34 14D-1 0.00000 0.01009 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00320 0.00000
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36 14D-2 0.01009 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00183 0.00000
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38 15D+1 0.00000 0.00000 -0.00211 0.00000 0.00000
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39 15D-1 0.00000 -0.00333 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 -0.00106 0.00000
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41 15D-2 -0.00333 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.11093 0.00000
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|
64 19G+1 0.00000 0.00000 -0.07016 0.00000 0.00000
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|
65 19G-1 0.00000 -0.14865 0.00000 0.00000 0.13151
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|
66 19G+2 0.00000 0.00000 0.00000 0.09922 0.00000
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67 19G-2 -0.07007 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 -0.18562 0.00000 0.00000
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|
69 19G-3 0.00000 -0.13110 0.00000 0.00000 -0.14912
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|
70 19G+4 0.00000 0.00000 0.00000 -0.13125 0.00000
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71 19G-4 -0.18540 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 -0.61901 0.00000
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73 20G+1 0.00000 0.00000 0.39149 0.00000 0.00000
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74 20G-1 0.00000 0.83038 0.00000 0.00000 -0.73257
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75 20G+2 0.00000 0.00000 0.00000 -0.55366 0.00000
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|
76 20G-2 0.39144 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 1.03580 0.00000 0.00000
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|
78 20G-3 0.00000 0.73232 0.00000 0.00000 0.83065
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79 20G+4 0.00000 0.00000 0.00000 0.73242 0.00000
|
|
80 20G-4 1.03566 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.13022 2.14198 2.14198 2.19168 2.19168
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00706 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.03644 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.20373 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.28515 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.17910 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.05412 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
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|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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
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|
22 12D 0 0.00000 0.00000 0.00000 -0.03469 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 -0.06008 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.06903
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|
27 13D 0 0.00000 0.00000 0.00000 0.71083 0.00000
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|
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 1.23119 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 1.42406
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.53617 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 -0.92867 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -1.07695
|
|
37 15D 0 0.00000 0.00000 0.00000 0.17967 0.00000
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|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.31119 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.36069
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|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 19G 0 0.00000 0.00000 -0.14746 -0.00318 0.00000
|
|
64 19G+1 0.00000 -0.18653 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.13190 -0.00474 0.00000
|
|
67 19G-2 -0.18598 0.00000 0.00000 0.00000 -0.00271
|
|
68 19G+3 0.00000 0.07050 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.02493 -0.00627 0.00000
|
|
71 19G-4 0.07030 0.00000 0.00000 0.00000 -0.00718
|
|
72 20G 0 0.00000 0.00000 0.81924 -0.00007 0.00000
|
|
73 20G+1 0.00000 1.03627 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.73275 -0.00011 0.00000
|
|
76 20G-2 1.03601 0.00000 0.00000 0.00000 -0.00020
|
|
77 20G+3 0.00000 -0.39167 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.13848 -0.00014 0.00000
|
|
80 20G-4 -0.39157 0.00000 0.00000 0.00000 -0.00052
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 2.19749 2.19749 2.20032 2.26563 2.26793
|
|
1 1 C 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 -0.00125 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00166
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.02341 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02042
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.04200 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.03351
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -0.02438 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.02092
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00703 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00581
|
|
22 12D 0 0.00000 0.00000 -0.05754 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.06644 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.06903 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.03322 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 1.23166 0.00000 0.00000
|
|
28 13D+1 0.00000 1.42220 0.00000 0.00000 0.00000
|
|
29 13D-1 1.42406 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.71110 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 -0.93793 0.00000 0.00000
|
|
33 14D+1 0.00000 -1.08303 0.00000 0.00000 0.00000
|
|
34 14D-1 -1.07695 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.54151 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.31341 0.00000 0.00000
|
|
38 15D+1 0.00000 0.36190 0.00000 0.00000 0.00000
|
|
39 15D-1 0.36069 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -0.18095 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.06910
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.06909 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.08920
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.08919 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.81142
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.81139 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 1.04753
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 1.04750 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.39319
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 -0.39328 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.50760
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.50772 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.00296 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.00187 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.00576 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.00265 0.00000 0.00000
|
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 -0.00496 0.00000 0.00000 0.00000
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69 19G-3 -0.00508 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00351 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
73 20G+1 0.00000 -0.00037 0.00000 0.00000 0.00000
|
|
74 20G-1 -0.00042 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.00099 0.00000 0.00000 0.00000
|
|
78 20G-3 -0.00037 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00070 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V (A2U)--V V V
|
|
Eigenvalues -- 2.26793 2.27489 2.27489 2.28667 2.28667
|
|
1 1 C 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 -0.00166 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 -0.02042 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 0.03351 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 -0.02092 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 0.00581 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.08920 0.00000
|
|
43 16F+1 -0.02821 0.00000 0.00000 0.00000 -0.10925
|
|
44 16F-1 0.00000 -0.08924 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.06909 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.11288 0.00000 0.00000
|
|
47 16F+3 -0.10925 0.00000 0.00000 0.00000 0.02821
|
|
48 16F-3 0.00000 0.06912 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 1.04742 0.00000
|
|
50 17F+1 0.33126 0.00000 0.00000 0.00000 1.28282
|
|
51 17F-1 0.00000 1.04758 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.81133 0.00000
|
|
53 17F-2 0.00000 0.00000 1.32510 0.00000 0.00000
|
|
54 17F+3 1.28296 0.00000 0.00000 0.00000 -0.33122
|
|
55 17F-3 0.00000 -0.81145 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 -0.50641 0.00000
|
|
57 18F+1 -0.16052 0.00000 0.00000 0.00000 -0.62022
|
|
58 18F-1 0.00000 -0.50720 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.39226 0.00000
|
|
60 18F-2 0.00000 0.00000 -0.64156 0.00000 0.00000
|
|
61 18F+3 -0.62168 0.00000 0.00000 0.00000 0.16014
|
|
62 18F-3 0.00000 0.39287 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V (T2G)--V V
|
|
Eigenvalues -- 5.78485 5.78485 5.78589 5.92006 5.92283
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -1.44287 0.00000 0.00000
|
|
8 7PY -1.44464 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -1.44287 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 1.85263 0.00000 0.00000
|
|
11 8PY 1.84462 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 1.85263 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -1.23611 0.00000 0.00000
|
|
14 9PY -1.23052 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 -1.23611 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.55625 0.00000 0.00000
|
|
17 10PY 0.55433 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.55625 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.16590 0.00000 0.00000
|
|
20 11PY -0.16549 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.16590 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00335 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 0.00612
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00580 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00222 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 0.00404
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00384 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.00169 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 -0.00308
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.00292 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00044 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00080
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00076 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.01253 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.00512 0.00000 0.00000
|
|
44 16F-1 -0.01494 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 -0.01618 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.01982 0.00000 0.00000
|
|
48 16F-3 -0.01928 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00835 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00341 0.00000 0.00000
|
|
51 17F-1 0.00997 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.01078 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.01321 0.00000 0.00000
|
|
55 17F-3 0.01287 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 -0.00337 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 -0.00138 0.00000 0.00000
|
|
58 18F-1 -0.00403 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 -0.00435 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.00533 0.00000 0.00000
|
|
62 18F-3 -0.00521 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.46477 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.92954
|
|
66 19G+2 0.00000 0.00000 0.00000 0.69284 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.81978
|
|
70 19G+4 0.00000 0.00000 0.00000 0.91654 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -0.22172 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.44338
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.33052 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.39103
|
|
79 20G+4 0.00000 0.00000 0.00000 -0.43723 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
V V (T2G)--V V V
|
|
Eigenvalues -- 5.92283 5.93116 5.93116 5.94506 5.94506
|
|
1 1 C 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 -0.00376 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00434 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 0.00217 0.00000 0.00000
|
|
26 12D-2 0.00612 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.00245 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00283 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 0.00142 0.00000 0.00000
|
|
31 13D-2 0.00404 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00189 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.00218 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 -0.00109 0.00000 0.00000
|
|
36 14D-2 -0.00308 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -0.00049 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00057 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00028 0.00000 0.00000
|
|
41 15D-2 0.00080 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.69283 0.00000 0.00000
|
|
64 19G+1 0.00000 0.43818 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.81973
|
|
66 19G+2 0.00000 0.00000 -0.61968 0.00000 0.00000
|
|
67 19G-2 0.43819 0.00000 0.00000 1.15928 0.00000
|
|
68 19G+3 0.00000 1.15932 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.92949
|
|
70 19G+4 0.00000 0.00000 0.81976 0.00000 0.00000
|
|
71 19G-4 1.15934 0.00000 0.00000 -0.43817 0.00000
|
|
72 20G 0 0.00000 0.00000 0.33036 0.00000 0.00000
|
|
73 20G+1 0.00000 -0.20894 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.39065
|
|
75 20G+2 0.00000 0.00000 0.29548 0.00000 0.00000
|
|
76 20G-2 -0.20901 0.00000 0.00000 -0.55246 0.00000
|
|
77 20G+3 0.00000 -0.55280 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.44295
|
|
79 20G+4 0.00000 0.00000 -0.39089 0.00000 0.00000
|
|
80 20G-4 -0.55300 0.00000 0.00000 0.20881 0.00000
|
|
66 67 68 69 70
|
|
(T2G)--V V (EG)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 5.96459 5.96459 6.35273 6.35628 6.35628
|
|
1 1 C 1S 0.00000 0.00000 -0.00093 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00170 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.01392 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.02031 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.01197 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.00346 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 0.69559 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 1.39122 0.00000
|
|
25 12D+2 0.00000 0.00000 1.20480 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 1.39122
|
|
27 13D 0 0.00000 0.00000 -0.59326 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 -1.18747 0.00000
|
|
30 13D+2 0.00000 0.00000 -1.02756 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -1.18747
|
|
32 14D 0 0.00000 0.00000 0.27833 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 0.55687 0.00000
|
|
35 14D+2 0.00000 0.00000 0.48209 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.55687
|
|
37 15D 0 0.00000 0.00000 -0.08748 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.17499 0.00000
|
|
40 15D+2 0.00000 0.00000 -0.15152 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.17499
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.91642 0.00000 -0.00230 0.00000 0.00000
|
|
64 19G+1 0.00000 1.15919 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.00421 0.00000
|
|
66 19G+2 -0.81967 0.00000 -0.00344 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00198
|
|
68 19G+3 0.00000 -0.43813 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.00371 0.00000
|
|
70 19G+4 0.15490 0.00000 -0.00454 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.00525
|
|
72 20G 0 -0.43637 0.00000 0.00068 0.00000 0.00000
|
|
73 20G+1 0.00000 -0.55197 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00125 0.00000
|
|
75 20G+2 0.39030 0.00000 0.00102 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00059
|
|
77 20G+3 0.00000 0.20863 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00110 0.00000
|
|
79 20G+4 -0.07376 0.00000 0.00135 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00156
|
|
71 72 73 74 75
|
|
(T2G)--V (EG)--V V V V
|
|
Eigenvalues -- 6.36719 6.36719 6.45654 6.46021 6.46021
|
|
1 1 C 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 -0.02316
|
|
8 7PY 0.00000 0.00000 -0.02738 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.02316 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.03457
|
|
11 8PY 0.00000 0.00000 0.04181 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.03457 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.02543
|
|
14 9PY 0.00000 0.00000 -0.02975 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.02543 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.01072
|
|
17 10PY 0.00000 0.00000 0.01315 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.01072 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00323
|
|
20 11PY 0.00000 0.00000 -0.00385 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.00323 0.00000
|
|
22 12D 0 0.00000 1.20490 0.00000 0.00000 0.00000
|
|
23 12D+1 1.39130 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 -0.69565 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -1.03081 0.00000 0.00000 0.00000
|
|
28 13D+1 -1.19027 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 0.59514 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.48280 0.00000 0.00000 0.00000
|
|
33 14D+1 0.55748 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 -0.27874 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 -0.15160 0.00000 0.00000 0.00000
|
|
38 15D+1 -0.17505 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.08752 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.75548 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.30842
|
|
44 16F-1 0.00000 0.00000 0.75544 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.97532 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 1.19452
|
|
48 16F-3 0.00000 0.00000 0.97526 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.47545 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.19410
|
|
51 17F-1 0.00000 0.00000 -0.47542 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.61380 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.75175
|
|
55 17F-3 0.00000 0.00000 -0.61377 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.17616 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.07192
|
|
58 18F-1 0.00000 0.00000 0.17619 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.22742 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.27854
|
|
62 18F-3 0.00000 0.00000 0.22746 0.00000 0.00000
|
|
63 19G 0 0.00000 -0.00222 0.00000 0.00000 0.00000
|
|
64 19G+1 -0.00140 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.00198 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 -0.00371 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00262 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00066 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00042 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00059 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00110 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.00078 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(A2U)--V V V V (A1G)--V
|
|
Eigenvalues -- 6.47129 6.47129 6.48999 6.48999 20.44358
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 2.08925
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.89282
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 2.27258
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.93103
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.00225
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.29889
|
|
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 0.00014
|
|
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 0.00025
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
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 0.00024
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00021
|
|
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 -0.00037
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.97545 0.00000
|
|
43 16F+1 0.00000 0.00000 1.19467 0.00000 0.00000
|
|
44 16F-1 0.00000 0.97545 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.75558 0.00000
|
|
46 16F-2 1.23386 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.30846 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.75558 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.61382 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.75178 0.00000 0.00000
|
|
51 17F-1 0.00000 -0.61387 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.47547 0.00000
|
|
53 17F-2 -0.77649 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.19411 0.00000 0.00000
|
|
55 17F-3 0.00000 0.47550 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.22707 0.00000
|
|
57 18F+1 0.00000 0.00000 0.27810 0.00000 0.00000
|
|
58 18F-1 0.00000 0.22731 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 -0.17589 0.00000
|
|
60 18F-2 0.28753 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.07181 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.17608 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.41079
|
|
2 2S -0.28541 0.21576
|
|
3 3S -0.02630 0.05402 0.07487
|
|
4 4S -0.08075 0.13212 0.16080 0.34680
|
|
5 5S -0.03645 0.06173 0.07687 0.16566 0.07915
|
|
6 6S -0.00066 0.00083 0.00080 0.00173 0.00083
|
|
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 -0.00011 0.00015 0.00015 0.00033 0.00016
|
|
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 -0.00020 0.00026 0.00027 0.00058 0.00028
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00020 -0.00015 -0.00004 -0.00010 -0.00005
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00034 -0.00026 -0.00007 -0.00017 -0.00008
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00030 0.00048 0.00057 0.00123 0.00059
|
|
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 -0.00052 0.00082 0.00099 0.00213 0.00102
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 -0.00010 0.00018 0.00024 0.00051 0.00024
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 -0.00018 0.00032 0.00041 0.00089 0.00042
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 19G-4 0.00000
|
|
72 20G 0 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 20G-2 0.00000
|
|
77 20G+3 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.41079
|
|
2 2S -0.28541 0.21576
|
|
3 3S -0.02630 0.05402 0.07487
|
|
4 4S -0.08075 0.13212 0.16080 0.34680
|
|
5 5S -0.03645 0.06173 0.07687 0.16566 0.07915
|
|
6 6S -0.00066 0.00083 0.00080 0.00173 0.00083
|
|
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 -0.00011 0.00015 0.00015 0.00033 0.00016
|
|
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 -0.00020 0.00026 0.00027 0.00058 0.00028
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00020 -0.00015 -0.00004 -0.00010 -0.00005
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00034 -0.00026 -0.00007 -0.00017 -0.00008
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00030 0.00048 0.00057 0.00123 0.00059
|
|
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 -0.00052 0.00082 0.00099 0.00213 0.00102
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 -0.00010 0.00018 0.00024 0.00051 0.00024
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 -0.00018 0.00032 0.00041 0.00089 0.00042
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.00001 -0.00001 -0.00001
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.00001 -0.00001 -0.00001 -0.00001
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00001
|
|
7 7PX 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.00000
|
|
12 8PZ 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 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 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 18F 0 0.00000
|
|
57 18F+1 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 18F+3 0.00000
|
|
62 18F-3 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 19G+2 0.00000
|
|
67 19G-2 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 19G-4 0.00000
|
|
72 20G 0 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 20G-2 0.00000
|
|
77 20G+3 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.82157
|
|
2 2S 0.47588 0.43153
|
|
3 3S -0.01765 -0.06915 0.14975
|
|
4 4S -0.02903 -0.10046 0.27507 0.69360
|
|
5 5S -0.00657 -0.02471 0.08532 0.28038 0.15829
|
|
6 6S -0.00006 -0.00016 0.00048 0.00186 0.00139
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00002
|
|
7 7PX 0.00000 0.02883
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.02883
|
|
10 8PX 0.00000 0.03787 0.00000 0.00000 0.11659
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.03787 0.00000
|
|
13 9PX 0.00000 0.02175 0.00000 0.00000 0.11547
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.02175 0.00000
|
|
16 10PX 0.00000 0.00365 0.00000 0.00000 0.02593
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00365 0.00000
|
|
19 11PX 0.00000 0.00003 0.00000 0.00000 0.00022
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.00000
|
|
12 8PZ 0.00000 0.11659
|
|
13 9PX 0.00000 0.00000 0.21712
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.11547 0.00000 0.00000 0.21712
|
|
16 10PX 0.00000 0.00000 0.08177 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.02593 0.00000 0.00000 0.08177
|
|
19 11PX 0.00000 0.00000 0.00091 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00022 0.00000 0.00000 0.00091
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15D-2 0.00000
|
|
42 16F 0 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 16F-2 0.00000
|
|
47 16F+3 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 17F-1 0.00000
|
|
52 17F+2 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 18F 0 0.00000
|
|
57 18F+1 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 18F+3 0.00000
|
|
62 18F-3 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 19G+2 0.00000
|
|
67 19G-2 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 19G-4 0.00000
|
|
72 20G 0 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 20G-2 0.00000
|
|
77 20G+3 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.24414 0.62207 0.62207 0.00000
|
|
2 2S 0.71292 0.35646 0.35646 0.00000
|
|
3 3S 0.42381 0.21190 0.21190 0.00000
|
|
4 4S 1.12143 0.56072 0.56072 0.00000
|
|
5 5S 0.49410 0.24705 0.24705 0.00000
|
|
6 6S 0.00353 0.00176 0.00176 0.00000
|
|
7 7PX 0.09212 0.09212 0.00000 0.09212
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.09212 0.09212 0.00000 0.09212
|
|
10 8PX 0.29609 0.29609 0.00000 0.29609
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.29609 0.29609 0.00000 0.29609
|
|
13 9PX 0.43703 0.43703 0.00000 0.43703
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.43703 0.43703 0.00000 0.43703
|
|
16 10PX 0.17238 0.17238 0.00000 0.17238
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.17238 0.17238 0.00000 0.17238
|
|
19 11PX 0.00237 0.00237 0.00000 0.00237
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00237 0.00237 0.00000 0.00237
|
|
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 0.00001 0.00001 0.00001 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00003 0.00002 0.00002 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00001 0.00001 0.00001 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 C 6.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 C 2.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.000000 2.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 13.8050
|
|
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= -6.8809 YY= -4.8064 ZZ= -6.8809
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.6915 YY= 1.3830 ZZ= -0.6915
|
|
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= -9.0187 YYYY= -4.7289 ZZZZ= -9.0187 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.2911 XXZZ= -3.0062 YYZZ= -2.2911
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-8.813386585704D+01 KE= 3.768731432425D+01
|
|
Symmetry AG KE= 3.518145662698D+01
|
|
Symmetry B1G KE= 2.941852371359D-37
|
|
Symmetry B2G KE= 5.771553821824D-54
|
|
Symmetry B3G KE= 2.941852371359D-37
|
|
Symmetry AU KE= 9.537265220710D-41
|
|
Symmetry B1U KE= 1.252928848636D+00
|
|
Symmetry B2U KE= 4.697731030419D-33
|
|
Symmetry B3U KE= 1.252928848636D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -11.347561 16.058254
|
|
2 (A1G)--O -0.820689 1.532475
|
|
3 O -0.433360 1.252929
|
|
4 O -0.433360 1.252929
|
|
5 V 0.011744 0.471758
|
|
6 V 0.081503 0.183381
|
|
7 V 0.083616 0.121278
|
|
8 V 0.083616 0.121278
|
|
9 V 0.105227 0.463674
|
|
10 V 0.234612 0.251875
|
|
11 (T2G)--V 0.235167 0.252061
|
|
12 (T2G)--V 0.235167 0.252061
|
|
13 (T2G)--V 0.237240 0.252453
|
|
14 V 0.237240 0.252453
|
|
15 V 0.419780 0.794123
|
|
16 V 0.419780 0.794123
|
|
17 V 0.463293 1.083853
|
|
18 V 0.493790 1.060858
|
|
19 V 0.754465 0.788301
|
|
20 V 0.755771 0.788356
|
|
21 V 0.755771 0.788356
|
|
22 (A2U)--V 0.759786 0.788338
|
|
23 V 0.759786 0.788338
|
|
24 V 0.761249 0.788280
|
|
25 V 0.761249 0.788280
|
|
26 V 0.766630 0.935641
|
|
27 V 0.766630 0.936428
|
|
28 V 0.769321 0.936428
|
|
29 V 0.769321 0.939112
|
|
30 V 0.772353 0.939112
|
|
31 V 1.564937 2.899953
|
|
32 V 1.564937 2.899953
|
|
33 V 1.596252 3.018495
|
|
34 V 2.097768 4.782400
|
|
35 V 2.115180 2.211438
|
|
36 V 2.116839 2.205671
|
|
37 V 2.116839 2.205671
|
|
38 V 2.121841 2.205710
|
|
39 V 2.121841 2.205710
|
|
40 V 2.130221 2.205720
|
|
41 V 2.130221 2.205720
|
|
42 V 2.141981 2.205661
|
|
43 V 2.141981 2.205661
|
|
44 V 2.191679 2.836099
|
|
45 V 2.191679 2.829406
|
|
46 V 2.197488 2.829406
|
|
47 V 2.197488 2.829101
|
|
48 V 2.200322 2.829101
|
|
49 V 2.265632 2.503316
|
|
50 V 2.267930 2.503454
|
|
51 V 2.267930 2.503454
|
|
52 V 2.274892 2.503468
|
|
53 (A2U)--V 2.274892 2.503468
|
|
54 V 2.286669 2.503547
|
|
55 V 2.286669 2.503547
|
|
56 V 5.784855 10.831337
|
|
57 V 5.784855 10.800840
|
|
58 V 5.785893 10.800840
|
|
59 (T2G)--V 5.920063 6.446556
|
|
60 V 5.922834 6.446584
|
|
61 V 5.922834 6.446584
|
|
62 V 5.931158 6.446657
|
|
63 (T2G)--V 5.931158 6.446657
|
|
64 V 5.945064 6.446746
|
|
65 V 5.945064 6.446746
|
|
66 (T2G)--V 5.964592 6.446805
|
|
67 V 5.964592 6.446805
|
|
68 (EG)--V 6.352730 8.373647
|
|
69 (T2G)--V 6.356278 8.372780
|
|
70 (T2G)--V 6.356278 8.372780
|
|
71 (T2G)--V 6.367189 8.369897
|
|
72 (EG)--V 6.367189 8.369897
|
|
73 V 6.456543 7.564043
|
|
74 V 6.460212 7.563843
|
|
75 V 6.460212 7.563843
|
|
76 (A2U)--V 6.471289 7.563193
|
|
77 V 6.471289 7.563193
|
|
78 V 6.489990 7.563172
|
|
79 V 6.489990 7.563172
|
|
80 (A1G)--V 20.443577 50.552471
|
|
Total kinetic energy from orbitals= 4.019317202152D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.670814 -1.341628 0.670814
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.3416 -180.034 -64.240 -60.053 0.0000 1.0000 0.0000
|
|
1 C(13) Bbb 0.6708 90.017 32.120 30.026 0.0000 0.0000 1.0000
|
|
Bcc 0.6708 90.017 32.120 30.026 1.0000 0.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 09:27:48 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVQZ\C1(3)\LOOS\04-Apr-20
|
|
19\0\\#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint\\G2\\0,3\C\\Version=ES
|
|
64L-G09RevD.01\HF=-37.6883227\MP2=-37.7658682\MP3=-37.7798943\PUHF=-37
|
|
.6883227\PMP2-0=-37.7658682\MP4SDQ=-37.7829043\CCSD=-37.7842922\CCSD(T
|
|
)=-37.7867836\RMSD=4.118e-09\PG=OH [O(C1)]\\@
|
|
|
|
|
|
IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS
|
|
DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT
|
|
THEORIES RATHER THAN THEORIES TO SUIT FACTS.
|
|
|
|
-- SHERLOCK HOLMES
|
|
Job cpu time: 0 days 0 hours 0 minutes 42.3 seconds.
|
|
File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 09:27:48 2019.
|