5337 lines
351 KiB
Plaintext
5337 lines
351 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=N.inp
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Output=N.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-68508.inp" -scrdir="/mnt/beegfs/tmpdir/42474/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 68509.
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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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1-Apr-2019
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******************************************
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%mem=100GB
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%nproc=24
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Will use up to 24 processors via shared memory.
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z 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=3,11=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=3/1,4;
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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 Mon Apr 1 15:44:05 2019, MaxMem= 13421772800 cpu: 1.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 4
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N
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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= 14
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AtmWgt= 14.0030740
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NucSpn= 2
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AtZEff= 0.0000000
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NQMom= 2.0440000
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NMagM= 0.4037610
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AtZNuc= 7.0000000
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Leave Link 101 at Mon Apr 1 15:44:05 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry N(4)
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Framework group OH[O(N)]
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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 7 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 15:44:05 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pV5Z (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 42 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1292000000D+06 0.4103363873D-04
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0.1935000000D+05 0.3492031998D-03
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0.4404000000D+04 0.1818809275D-02
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0.1248000000D+04 0.7582148970D-02
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0.4080000000D+03 0.2690654792D-01
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0.1482000000D+03 0.8043560546D-01
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0.5850000000D+02 0.2004677438D+00
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0.2459000000D+02 0.3727408886D+00
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0.1081000000D+02 0.4288095098D+00
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Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1248000000D+04 -0.5373615827D-04
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0.4080000000D+03 -0.2659240897D-03
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0.1482000000D+03 -0.2885829276D-02
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0.5850000000D+02 -0.1497518415D-01
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0.2459000000D+02 -0.8040412273D-01
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0.1081000000D+02 -0.2775818217D+00
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0.4882000000D+01 -0.6753965755D+00
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2195000000D+01 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.8715000000D+00 0.1000000000D+01
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Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.3504000000D+00 0.1000000000D+01
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Atom N1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.1397000000D+00 0.1000000000D+01
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Atom N1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.1470000000D+03 0.6498223793D-02
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0.3476000000D+02 0.5159240011D-01
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0.1100000000D+02 0.2390646995D+00
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0.3995000000D+01 0.7883030251D+00
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Atom N1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.1587000000D+01 0.1000000000D+01
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Atom N1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.6533000000D+00 0.1000000000D+01
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Atom N1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.2686000000D+00 0.1000000000D+01
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Atom N1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.1067000000D+00 0.1000000000D+01
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Atom N1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.4647000000D+01 0.1000000000D+01
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Atom N1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.1813000000D+01 0.1000000000D+01
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Atom N1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.7070000000D+00 0.1000000000D+01
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Atom N1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
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0.2760000000D+00 0.1000000000D+01
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Atom N1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
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0.2942000000D+01 0.1000000000D+01
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Atom N1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
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0.1204000000D+01 0.1000000000D+01
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Atom N1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
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0.4930000000D+00 0.1000000000D+01
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Atom N1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
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0.2511000000D+01 0.1000000000D+01
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Atom N1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
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0.9420000000D+00 0.1000000000D+01
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Atom N1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
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0.1768000000D+01 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 6 symmetry adapted cartesian basis functions of AU symmetry.
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There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 20 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 5 symmetry adapted basis functions of AU symmetry.
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There are 14 symmetry adapted basis functions of B1U symmetry.
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There are 14 symmetry adapted basis functions of B2U symmetry.
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There are 14 symmetry adapted basis functions of B3U symmetry.
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91 basis functions, 149 primitive gaussians, 126 cartesian basis functions
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5 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 Mon Apr 1 15:44:05 2019, MaxMem= 13421772800 cpu: 1.5
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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= 91 RedAO= T EigKep= 2.28D-02 NBF= 20 8 8 8 5 14 14 14
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NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
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Leave Link 302 at Mon Apr 1 15:44:05 2019, MaxMem= 13421772800 cpu: 6.5
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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 Mon Apr 1 15:44:05 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.07D-01 ExpMax= 1.29D+05 ExpMxC= 4.08D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -54.1565375988883
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G)
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(EG) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A)
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(?A) (A2U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U)
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(T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
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(T1G) (T1G) (T1G) (?A) (A2U) (?A) (?A) (?A) (?A)
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(?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U)
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(T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EU)
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(EU) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G) (T1G) (T1G) (T1G) (?A) (?A) (?A) (?A) (?A)
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(A2U) (?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
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The electronic state of the initial guess is 4-A1G.
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Leave Link 401 at Mon Apr 1 15:44:06 2019, MaxMem= 13421772800 cpu: 19.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=25333951.
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IVT= 71087 IEndB= 71087 NGot= 13421772800 MDV= 13419461675
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LenX= 13419461675 LenY= 13419445358
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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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -54.3735189502845
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DIIS: error= 8.02D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -54.3735189502845 IErMin= 1 ErrMin= 8.02D-02
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ErrMax= 8.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 1.08D-01
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IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-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= 0.467 Goal= None Shift= 0.000
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GapD= 0.467 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=2.06D-03 MaxDP=5.05D-02 OVMax= 1.31D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -54.3944255664131 Delta-E= -0.020906616129 Rises=F Damp=F
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DIIS: error= 2.23D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -54.3944255664131 IErMin= 2 ErrMin= 2.23D-02
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ErrMax= 2.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-03 BMatP= 1.08D-01
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IDIUse=3 WtCom= 7.77D-01 WtEn= 2.23D-01
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Coeff-Com: 0.103D+00 0.897D+00
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Coeff-En: 0.187D+00 0.813D+00
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Coeff: 0.122D+00 0.878D+00
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Gap= 0.401 Goal= None Shift= 0.000
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RMSDP=1.33D-03 MaxDP=3.74D-02 DE=-2.09D-02 OVMax= 7.36D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -54.3993241445992 Delta-E= -0.004898578186 Rises=F Damp=F
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DIIS: error= 9.50D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -54.3993241445992 IErMin= 3 ErrMin= 9.50D-03
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ErrMax= 9.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 7.91D-03
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IDIUse=3 WtCom= 9.05D-01 WtEn= 9.50D-02
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Coeff-Com: -0.251D-01 0.296D+00 0.729D+00
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Coeff-En: 0.000D+00 0.274D+00 0.726D+00
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Coeff: -0.227D-01 0.294D+00 0.728D+00
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Gap= 0.423 Goal= None Shift= 0.000
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RMSDP=4.85D-04 MaxDP=1.37D-02 DE=-4.90D-03 OVMax= 2.58D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -54.4008486534824 Delta-E= -0.001524508883 Rises=F Damp=F
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DIIS: error= 3.30D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -54.4008486534824 IErMin= 4 ErrMin= 3.30D-04
|
|
ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 1.60D-03
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
|
|
Coeff-Com: -0.182D-02 0.124D-01 0.659D-01 0.924D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.182D-02 0.123D-01 0.657D-01 0.924D+00
|
|
Gap= 0.422 Goal= None Shift= 0.000
|
|
RMSDP=2.46D-05 MaxDP=8.24D-04 DE=-1.52D-03 OVMax= 1.08D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -54.4008511842279 Delta-E= -0.000002530745 Rises=F Damp=F
|
|
DIIS: error= 1.06D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -54.4008511842279 IErMin= 5 ErrMin= 1.06D-05
|
|
ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 2.34D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.178D-03-0.197D-02-0.578D-02 0.281D-02 0.100D+01
|
|
Coeff: 0.178D-03-0.197D-02-0.578D-02 0.281D-02 0.100D+01
|
|
Gap= 0.422 Goal= None Shift= 0.000
|
|
RMSDP=1.38D-06 MaxDP=4.90D-05 DE=-2.53D-06 OVMax= 5.70D-05
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -54.4008511897458 Delta-E= -0.000000005518 Rises=F Damp=F
|
|
DIIS: error= 1.95D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -54.4008511897458 IErMin= 6 ErrMin= 1.95D-06
|
|
ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-11 BMatP= 3.80D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.311D-04 0.489D-03 0.108D-02-0.786D-02-0.978D-01 0.110D+01
|
|
Coeff: -0.311D-04 0.489D-03 0.108D-02-0.786D-02-0.978D-01 0.110D+01
|
|
Gap= 0.422 Goal= None Shift= 0.000
|
|
RMSDP=1.80D-07 MaxDP=7.11D-06 DE=-5.52D-09 OVMax= 5.87D-06
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -54.4008511898370 Delta-E= -0.000000000091 Rises=F Damp=F
|
|
DIIS: error= 1.97D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -54.4008511898370 IErMin= 7 ErrMin= 1.97D-07
|
|
ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 8.70D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.148D-05 0.677D-05 0.580D-04 0.937D-03-0.234D-01-0.461D-01
|
|
Coeff-Com: 0.107D+01
|
|
Coeff: -0.148D-05 0.677D-05 0.580D-04 0.937D-03-0.234D-01-0.461D-01
|
|
Coeff: 0.107D+01
|
|
Gap= 0.422 Goal= None Shift= 0.000
|
|
RMSDP=2.33D-08 MaxDP=7.48D-07 DE=-9.12D-11 OVMax= 9.18D-07
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -54.4008511898390 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 5.50D-09 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -54.4008511898390 IErMin= 8 ErrMin= 5.50D-09
|
|
ErrMax= 5.50D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-16 BMatP= 1.34D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.340D-07 0.523D-07-0.163D-05-0.412D-04 0.106D-02 0.188D-02
|
|
Coeff-Com: -0.688D-01 0.107D+01
|
|
Coeff: 0.340D-07 0.523D-07-0.163D-05-0.412D-04 0.106D-02 0.188D-02
|
|
Coeff: -0.688D-01 0.107D+01
|
|
Gap= 0.422 Goal= None Shift= 0.000
|
|
RMSDP=7.62D-10 MaxDP=4.62D-08 DE=-2.04D-12 OVMax= 1.90D-08
|
|
|
|
SCF Done: E(ROHF) = -54.4008511898 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.76D-09 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.440083359630D+01 PE=-1.283512677015D+02 EE= 1.954958291534D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 3.7500, after 3.7500
|
|
Leave Link 502 at Mon Apr 1 15:44:18 2019, MaxMem= 13421772800 cpu: 276.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
|
Range of M.O.s used for correlation: 1 91
|
|
NBasis= 91 NAE= 5 NBE= 2 NFC= 0 NFV= 0
|
|
NROrb= 91 NOA= 5 NOB= 2 NVA= 86 NVB= 89
|
|
Singles contribution to E2= -0.2267864102D-02
|
|
Leave Link 801 at Mon Apr 1 15:44:24 2019, MaxMem= 13421772800 cpu: 145.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 13421239167
|
|
LASXX= 228321 LTotXX= 228321 LenRXX= 228321
|
|
LTotAB= 239056 MaxLAS= 3640455 LenRXY= 3640455
|
|
NonZer= 3927105 LenScr= 6488064 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 10356840
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 2 LenV= 13421239167
|
|
LASXX= 94149 LTotXX= 94149 LenRXX= 1456182
|
|
LTotAB= 87837 MaxLAS= 1456182 LenRXY= 87837
|
|
NonZer= 1570842 LenScr= 2883584 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 4427603
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.7510539208D-02 E2= -0.3568589448D-01
|
|
alpha-beta T2 = 0.1942702827D-01 E2= -0.1049608847D+00
|
|
beta-beta T2 = 0.2986004404D-04 E2= -0.8184574759D-03
|
|
ANorm= 0.1014131284D+01
|
|
E2 = -0.1437331007D+00 EUMP2 = -0.54544584290581D+02
|
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
|
E(PUHF)= -0.54400851190D+02 E(PMP2)= -0.54544584291D+02
|
|
Leave Link 804 at Mon Apr 1 15:44:29 2019, MaxMem= 13421772800 cpu: 113.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
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=25232586.
|
|
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= 4186 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= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
MP4(R+Q)= 0.16019848D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.3272537D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1413826736
|
|
E3= -0.13673405D-01 EROMP3= -0.54558257696D+02
|
|
E4(SDQ)= -0.87754696D-03 ROMP4(SDQ)= -0.54559135243D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.14134207 E(Corr)= -54.542193264
|
|
NORM(A)= 0.10133666D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 8.5007419D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1436738266
|
|
DE(Corr)= -0.15473243 E(CORR)= -54.555583620 Delta=-1.34D-02
|
|
NORM(A)= 0.10140749D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 7.4029905D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1527031486
|
|
DE(Corr)= -0.15517682 E(CORR)= -54.556028007 Delta=-4.44D-04
|
|
NORM(A)= 0.10173477D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 2.9316452D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1585840014
|
|
DE(Corr)= -0.15701645 E(CORR)= -54.557867637 Delta=-1.84D-03
|
|
NORM(A)= 0.10199111D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 2.2139604D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1590793656
|
|
DE(Corr)= -0.15827803 E(CORR)= -54.559129215 Delta=-1.26D-03
|
|
NORM(A)= 0.10201418D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 4.4169434D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1582011034
|
|
DE(Corr)= -0.15838229 E(CORR)= -54.559233477 Delta=-1.04D-04
|
|
NORM(A)= 0.10197513D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 1.0086608D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1582067553
|
|
DE(Corr)= -0.15820435 E(CORR)= -54.559055536 Delta= 1.78D-04
|
|
NORM(A)= 0.10197537D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 2.2329049D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1582052164
|
|
DE(Corr)= -0.15820541 E(CORR)= -54.559056600 Delta=-1.06D-06
|
|
NORM(A)= 0.10197532D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 5.5863086D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1582052075
|
|
DE(Corr)= -0.15820518 E(CORR)= -54.559056373 Delta= 2.26D-07
|
|
NORM(A)= 0.10197533D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 32
|
|
NAB= 10 NAA= 10 NBB= 1.
|
|
Norm of the A-vectors is 1.0585417D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1582051899
|
|
DE(Corr)= -0.15820519 E(CORR)= -54.559056379 Delta=-5.79D-09
|
|
NORM(A)= 0.10197533D+01
|
|
CI/CC converged in 10 iterations to DelEn=-5.79D-09 Conv= 1.00D-07 ErrA1= 1.06D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.39D-02
|
|
Time for triples= 8688.86 seconds.
|
|
T4(CCSD)= -0.32624298D-02
|
|
T5(CCSD)= -0.44004555D-05
|
|
CCSD(T)= -0.54562323209D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 15:51:04 2019, MaxMem= 13421772800 cpu: 9104.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
|
Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (EG) (T2G)
|
|
(EG) (T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U) (?A)
|
|
(?A) (?A) (A1G) (EG) (T2G) (T2G) (EG) (T2G) (T1U)
|
|
(T1U) (T1U) (?B) (?B) (?B) (?B) (T2G) (?B) (?B)
|
|
(T2G) (T2G) (?A) (?A) (?A) (?A) (?A) (?A) (A2U)
|
|
(EG) (T2G) (T2G) (EG) (T2G) (A1G) (?C) (?C) (EU)
|
|
(?C) (?C) (?C) (?C) (?C) (EU) (?C) (?C) (T1U)
|
|
(T1U) (T1U) (?B) (?B) (?B) (?B) (T2G) (T2G) (?B)
|
|
(T2G) (?B) (?A) (?A) (?A) (?A) (?A) (A2U) (?A)
|
|
(EG) (T2G) (T2G) (T2G) (EG) (A1G)
|
|
The electronic state is 4-A1G.
|
|
Alpha occ. eigenvalues -- -15.67251 -1.15101 -0.56755 -0.56755 -0.56755
|
|
Alpha virt. eigenvalues -- 0.28693 0.28693 0.28693 0.34563 0.73056
|
|
Alpha virt. eigenvalues -- 0.73056 0.73056 0.73056 0.73056 1.22123
|
|
Alpha virt. eigenvalues -- 1.22123 1.22123 1.89496 1.89496 1.89496
|
|
Alpha virt. eigenvalues -- 1.89496 1.89496 1.89496 1.89496 1.98371
|
|
Alpha virt. eigenvalues -- 2.28636 2.28636 2.28636 2.28636 2.28636
|
|
Alpha virt. eigenvalues -- 3.74442 3.74442 3.74442 4.67663 4.67663
|
|
Alpha virt. eigenvalues -- 4.67663 4.67663 4.67663 4.67663 4.67663
|
|
Alpha virt. eigenvalues -- 4.67663 4.67663 5.48233 5.48233 5.48233
|
|
Alpha virt. eigenvalues -- 5.48233 5.48233 5.48233 5.48233 6.34797
|
|
Alpha virt. eigenvalues -- 6.34797 6.34797 6.34797 6.34797 7.75324
|
|
Alpha virt. eigenvalues -- 10.81803 10.81803 10.81803 10.81803 10.81803
|
|
Alpha virt. eigenvalues -- 10.81803 10.81803 10.81803 10.81803 10.81803
|
|
Alpha virt. eigenvalues -- 10.81803 12.09981 12.09981 12.09981 14.02080
|
|
Alpha virt. eigenvalues -- 14.02080 14.02080 14.02080 14.02080 14.02080
|
|
Alpha virt. eigenvalues -- 14.02080 14.02080 14.02080 14.27418 14.27418
|
|
Alpha virt. eigenvalues -- 14.27418 14.27418 14.27418 14.27418 14.27418
|
|
Alpha virt. eigenvalues -- 17.33883 17.33883 17.33883 17.33883 17.33883
|
|
Alpha virt. eigenvalues -- 45.84912
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -15.67251 -1.15101 -0.56755 -0.56755 -0.56755
|
|
1 1 N 1S 0.56754 -0.12422 0.00000 0.00000 0.00000
|
|
2 2S -0.42558 0.21718 0.00000 0.00000 0.00000
|
|
3 3S 0.07018 -0.00719 0.00000 0.00000 0.00000
|
|
4 4S 0.00144 0.36620 0.00000 0.00000 0.00000
|
|
5 5S 0.00026 0.54790 0.00000 0.00000 0.00000
|
|
6 6S -0.00023 0.21665 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.13727 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.13727
|
|
9 7PZ 0.00000 0.00000 0.13727 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.24809 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.24809
|
|
12 8PZ 0.00000 0.00000 0.24809 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.37451 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.37451
|
|
15 9PZ 0.00000 0.00000 0.37451 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.34841 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.34841
|
|
18 10PZ 0.00000 0.00000 0.34841 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.12834 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.12834
|
|
21 11PZ 0.00000 0.00000 0.12834 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
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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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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
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
|
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (T2G)--V
|
|
Eigenvalues -- 0.28693 0.28693 0.28693 0.34563 0.73056
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.05308 0.00000
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2 2S 0.00000 0.00000 0.00000 0.15730 0.00000
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3 3S 0.00000 0.00000 0.00000 0.19386 0.00000
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4 4S 0.00000 0.00000 0.00000 -0.45061 0.00000
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5 5S 0.00000 0.00000 0.00000 2.18661 0.00000
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6 6S 0.00000 0.00000 0.00000 -2.14033 0.00000
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7 7PX -0.04431 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 -0.04431 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 -0.04431 0.00000 0.00000
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10 8PX -0.17983 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 -0.17983 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 -0.17983 0.00000 0.00000
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13 9PX 0.13695 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.13695 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.13695 0.00000 0.00000
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16 10PX -1.00518 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 -1.00518 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 -1.00518 0.00000 0.00000
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19 11PX 1.52218 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 1.52218 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 1.52218 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 -0.01567
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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 0.10693
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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 -0.24232
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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 1.13311
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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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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
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 12 13 14 15
|
|
(T2G)--V (EG)--V (T2G)--V (EG)--V (T1U)--V
|
|
Eigenvalues -- 0.73056 0.73056 0.73056 0.73056 1.22123
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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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 -0.17273
|
|
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
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.02097
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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 -1.54977
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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 2.52192
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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 -1.08831
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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 -0.01555 0.00000 0.00195 0.00000
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|
23 12D+1 0.00000 0.00000 -0.01567 0.00000 0.00000
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|
24 12D-1 -0.01567 0.00000 0.00000 0.00000 0.00000
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|
25 12D+2 0.00000 -0.00195 0.00000 -0.01555 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.10610 0.00000 -0.01333 0.00000
|
|
28 13D+1 0.00000 0.00000 0.10693 0.00000 0.00000
|
|
29 13D-1 0.10693 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.01333 0.00000 0.10610 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.24043 0.00000 0.03020 0.00000
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|
33 14D+1 0.00000 0.00000 -0.24232 0.00000 0.00000
|
|
34 14D-1 -0.24232 0.00000 0.00000 0.00000 0.00000
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|
35 14D+2 0.00000 -0.03020 0.00000 -0.24043 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 1.12428 0.00000 -0.14121 0.00000
|
|
38 15D+1 0.00000 0.00000 1.13311 0.00000 0.00000
|
|
39 15D-1 1.13311 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.14121 0.00000 1.12428 0.00000
|
|
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
|
|
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
|
|
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
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(T1U)--V (T1U)--V V V V
|
|
Eigenvalues -- 1.22123 1.22123 1.89496 1.89496 1.89496
|
|
1 1 N 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 -0.17273 0.00000 0.00000 0.00000
|
|
9 7PZ -0.17273 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.02097 0.00000 0.00000 0.00000
|
|
12 8PZ 0.02097 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -1.54977 0.00000 0.00000 0.00000
|
|
15 9PZ -1.54977 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 2.52192 0.00000 0.00000 0.00000
|
|
18 10PZ 2.52192 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -1.08831 0.00000 0.00000 0.00000
|
|
21 11PZ -1.08831 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
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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 0.06636 0.00000
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|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.06695 0.00000 0.00255
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00923 0.00000
|
|
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
|
|
48 16F-3 0.00000 0.00000 -0.00255 0.00000 0.06695
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.26756 0.00000
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|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.26994 0.00000 -0.01029
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.03720 0.00000
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|
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 0.01029 0.00000 -0.26994
|
|
56 18F 0 0.00000 0.00000 0.00000 1.13639 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 1.14649 0.00000 0.04368
|
|
59 18F+2 0.00000 0.00000 0.00000 0.15800 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 -0.04368 0.00000 1.14649
|
|
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
|
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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
|
|
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
|
|
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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(A2U)--V V V V (A1G)--V
|
|
Eigenvalues -- 1.89496 1.89496 1.89496 1.89496 1.98371
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.16582
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.08959
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.87547
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -3.87688
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 4.29788
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -1.63433
|
|
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 -0.00923 0.00000 0.00000
|
|
43 16F+1 0.00000 0.05527 0.00000 0.03787 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.06636 0.00000 0.00000
|
|
46 16F-2 0.06700 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.03787 0.00000 0.05527 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.03720 0.00000 0.00000
|
|
50 17F+1 0.00000 -0.22285 0.00000 -0.15268 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.26756 0.00000 0.00000
|
|
53 17F-2 -0.27014 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.15268 0.00000 -0.22285 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.15800 0.00000 0.00000
|
|
57 18F+1 0.00000 0.94649 0.00000 0.64846 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 1.13639 0.00000 0.00000
|
|
60 18F-2 1.14732 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.64846 0.00000 0.94649 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(EG)--V (T2G)--V (T2G)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 2.28636 2.28636 2.28636 2.28636 2.28636
|
|
1 1 N 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 -0.02364 0.00000 0.00000 0.07400 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.07768
|
|
24 12D-1 0.00000 0.07768 0.00000 0.00000 0.00000
|
|
25 12D+2 0.07400 0.00000 0.00000 0.02364 0.00000
|
|
26 12D-2 0.00000 0.00000 0.07768 0.00000 0.00000
|
|
27 13D 0 0.05958 0.00000 0.00000 -0.18647 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.19576
|
|
29 13D-1 0.00000 -0.19576 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.18647 0.00000 0.00000 -0.05958 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.19576 0.00000 0.00000
|
|
32 14D 0 -0.46377 0.00000 0.00000 1.45156 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 1.52384
|
|
34 14D-1 0.00000 1.52384 0.00000 0.00000 0.00000
|
|
35 14D+2 1.45156 0.00000 0.00000 0.46377 0.00000
|
|
36 14D-2 0.00000 0.00000 1.52384 0.00000 0.00000
|
|
37 15D 0 0.27216 0.00000 0.00000 -0.85185 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.89427
|
|
39 15D-1 0.00000 -0.89427 0.00000 0.00000 0.00000
|
|
40 15D+2 -0.85185 0.00000 0.00000 -0.27216 0.00000
|
|
41 15D-2 0.00000 0.00000 -0.89427 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(T1U)--V (T1U)--V (T1U)--V V V
|
|
Eigenvalues -- 3.74442 3.74442 3.74442 4.67663 4.67663
|
|
1 1 N 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 -0.16994 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.16994 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.16994 0.00000 0.00000 0.00000
|
|
10 8PX -1.72216 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -1.72216 0.00000 0.00000
|
|
12 8PZ 0.00000 -1.72216 0.00000 0.00000 0.00000
|
|
13 9PX 2.92970 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 2.92970 0.00000 0.00000
|
|
15 9PZ 0.00000 2.92970 0.00000 0.00000 0.00000
|
|
16 10PX -1.91559 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -1.91559 0.00000 0.00000
|
|
18 10PZ 0.00000 -1.91559 0.00000 0.00000 0.00000
|
|
19 11PX 0.60705 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.60705 0.00000 0.00000
|
|
21 11PZ 0.00000 0.60705 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
|
|
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
|
|
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
|
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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 0.05593 -0.13223
|
|
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 -0.13223 -0.05593
|
|
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 -0.41629 0.98414
|
|
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 0.98414 0.41629
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V (T2G)--V V V
|
|
Eigenvalues -- 4.67663 4.67663 4.67663 4.67663 4.67663
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 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 -0.03574 0.00000 0.00000
|
|
64 19G+1 -0.14156 0.00000 0.00000 -0.02396 0.00000
|
|
65 19G-1 0.00000 -0.12495 0.00000 0.00000 -0.07071
|
|
66 19G+2 0.00000 0.00000 -0.01521 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.02396 0.00000 0.00000 -0.14156 0.00000
|
|
69 19G-3 0.00000 0.07071 0.00000 0.00000 -0.12495
|
|
70 19G+4 0.00000 0.00000 -0.13822 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.26603 0.00000 0.00000
|
|
73 20G+1 1.05358 0.00000 0.00000 0.17835 0.00000
|
|
74 20G-1 0.00000 0.92998 0.00000 0.00000 0.52629
|
|
75 20G+2 0.00000 0.00000 0.11324 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 -0.17835 0.00000 0.00000 1.05358 0.00000
|
|
78 20G-3 0.00000 -0.52629 0.00000 0.00000 0.92998
|
|
79 20G+4 0.00000 0.00000 1.02871 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(T2G)--V (T2G)--V V V V
|
|
Eigenvalues -- 4.67663 4.67663 5.48233 5.48233 5.48233
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 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 -0.14861 0.00000 0.10875
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.01237 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 -0.10875 0.00000 -0.14861
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.18373 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 1.16767 0.00000 -0.85446
|
|
51 17F-1 0.00000 0.00000 0.00000 0.09721 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 0.85446 0.00000 1.16767
|
|
55 17F-3 0.00000 0.00000 0.00000 1.44365 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 -0.59281 0.00000 0.43380
|
|
58 18F-1 0.00000 0.00000 0.00000 -0.04935 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 -0.43380 0.00000 -0.59281
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.73292 0.00000
|
|
63 19G 0 -0.10999 -0.08508 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 0.09041 -0.11049 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 0.01849 0.03416 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.81861 0.63320 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 -0.67288 0.82234 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 -0.13763 -0.25427 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V (A2U)--V (EG)--V
|
|
Eigenvalues -- 5.48233 5.48233 5.48233 5.48233 6.34797
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.12617
|
|
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 -0.00347
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 1.63435
|
|
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 0.04492
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -1.42232
|
|
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 -0.03909
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.51801
|
|
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 0.01424
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.04772 0.00000 -0.17785 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.18373 0.00000 0.00000 0.00000
|
|
45 16F+2 -0.17785 0.00000 0.04772 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.18415 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.01237 0.00000 0.00000 0.00000
|
|
49 17F 0 0.37496 0.00000 1.39749 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 1.44365 0.00000 0.00000 0.00000
|
|
52 17F+2 1.39749 0.00000 -0.37496 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 1.44692 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.09721 0.00000 0.00000 0.00000
|
|
56 18F 0 -0.19036 0.00000 -0.70949 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 -0.73292 0.00000 0.00000 0.00000
|
|
59 18F+2 -0.70949 0.00000 0.19036 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 -0.73458 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.04935 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(T2G)--V (T2G)--V (EG)--V (T2G)--V (A1G)--V
|
|
Eigenvalues -- 6.34797 6.34797 6.34797 6.34797 7.75324
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.11264
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -1.51660
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -4.52430
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 4.93977
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -2.85324
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.83966
|
|
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 0.00347 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.12622 0.00000
|
|
24 12D-1 0.00000 -0.12622 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.12617 0.00000 0.00000
|
|
26 12D-2 -0.12622 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.04492 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 1.63496 0.00000
|
|
29 13D-1 0.00000 1.63496 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 1.63435 0.00000 0.00000
|
|
31 13D-2 1.63496 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.03909 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -1.42286 0.00000
|
|
34 14D-1 0.00000 -1.42286 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -1.42232 0.00000 0.00000
|
|
36 14D-2 -1.42286 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -0.01424 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.51820 0.00000
|
|
39 15D-1 0.00000 0.51820 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.51801 0.00000 0.00000
|
|
41 15D-2 0.51820 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V (EU)--V V V
|
|
Eigenvalues -- 10.81803 10.81803 10.81803 10.81803 10.81803
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 -0.58892 0.00000 0.00000 0.00000 0.04341
|
|
83 21H-1 0.00000 0.91912 0.00000 0.30163 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.94416 0.00000 0.00000
|
|
86 21H+3 0.14322 0.00000 0.00000 0.00000 0.98836
|
|
87 21H-3 0.00000 -0.39068 0.00000 0.78082 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.32947 0.00000 0.00000
|
|
90 21H+5 0.79540 0.00000 0.00000 0.00000 -0.14583
|
|
91 21H-5 0.00000 0.05085 0.00000 0.54712 0.00000
|
|
61 62 63 64 65
|
|
V V V (EU)--V V
|
|
Eigenvalues -- 10.81803 10.81803 10.81803 10.81803 10.81803
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 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
|
|
81 21H 0 -0.40123 0.00000 0.01074 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.80702
|
|
83 21H-1 0.00000 -0.25345 0.00000 0.00000 0.00000
|
|
84 21H+2 0.90484 0.00000 0.16014 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.32947 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.05136
|
|
87 21H-3 0.00000 -0.48753 0.00000 0.00000 0.00000
|
|
88 21H+4 -0.14244 0.00000 0.98704 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.94416 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.58828
|
|
91 21H-5 0.00000 0.83551 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
V (T1U)--V (T1U)--V (T1U)--V V
|
|
Eigenvalues -- 10.81803 12.09981 12.09981 12.09981 14.02080
|
|
1 1 N 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 -1.63451 0.00000
|
|
8 7PY 0.00000 -1.63451 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -1.63451 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 2.50184 0.00000
|
|
11 8PY 0.00000 2.50184 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 2.50184 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -2.01181 0.00000
|
|
14 9PY 0.00000 -2.01181 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -2.01181 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 1.02728 0.00000
|
|
17 10PY 0.00000 1.02728 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 1.02728 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.31256 0.00000
|
|
20 11PY 0.00000 -0.31256 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.31256 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 1.16979
|
|
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 0.02080
|
|
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 -0.49753
|
|
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 -0.00885
|
|
81 21H 0 0.91592 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.39450 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 -0.07397 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
V V V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 14.02080 14.02080 14.02080 14.02080 14.02080
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 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 -0.26916 0.65892
|
|
64 19G+1 1.02071 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.26608 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.32968 0.95838
|
|
67 19G-2 0.00000 0.00000 -0.02080 0.00000 0.00000
|
|
68 19G+3 0.57182 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 1.13931 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 1.08982 -0.12718
|
|
71 19G-4 0.00000 0.00000 1.16979 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.11448 -0.28025
|
|
73 20G+1 -0.43412 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.11317 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.14022 -0.40761
|
|
76 20G-2 0.00000 0.00000 0.00885 0.00000 0.00000
|
|
77 20G+3 -0.24321 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.48457 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 -0.46352 0.05409
|
|
80 20G-4 0.00000 0.00000 -0.49753 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
V (T2G)--V V V V
|
|
Eigenvalues -- 14.02080 14.02080 14.02080 14.27418 14.27418
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 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 0.02810
|
|
43 16F+1 0.00000 0.00000 0.00000 0.95171 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 1.40046
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 1.02778 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 -0.02141
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.72497 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 -1.06681
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 -0.78292 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 0.00767
|
|
57 18F+1 0.00000 0.00000 0.00000 0.25962 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 0.38204
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.28038 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.92855 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.57182 0.00000 0.00000
|
|
65 19G-1 1.13931 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.58452 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 1.02071 0.00000 0.00000
|
|
69 19G-3 -0.26608 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.40615 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.39493 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.24321 0.00000 0.00000
|
|
74 20G-1 -0.48457 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.24860 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 -0.43412 0.00000 0.00000
|
|
78 20G-3 0.11317 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.17274 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
V V V (A2U)--V V
|
|
Eigenvalues -- 14.27418 14.27418 14.27418 14.27418 14.27418
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 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 1.40046 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 1.02778 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 1.38035 0.00000 -0.23818
|
|
45 16F+2 -0.02810 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 1.40075 0.00000
|
|
47 16F+3 0.00000 -0.95171 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.23818 0.00000 1.38035
|
|
49 17F 0 -1.06681 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 -0.78292 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 -1.05148 0.00000 0.18143
|
|
52 17F+2 0.02141 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 -1.06702 0.00000
|
|
54 17F+3 0.00000 0.72497 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.18143 0.00000 -1.05148
|
|
56 18F 0 0.38204 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.28038 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.37656 0.00000 -0.06497
|
|
59 18F+2 -0.00767 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.38212 0.00000
|
|
61 18F+3 0.00000 -0.25962 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.06497 0.00000 0.37656
|
|
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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
(EG)--V (T2G)--V (T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 17.33883 17.33883 17.33883 17.33883 17.33883
|
|
1 1 N 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 1.51251 0.00000 0.00000 0.00000 0.33243
|
|
23 12D+1 0.00000 1.54861 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 1.54861 0.00000
|
|
25 12D+2 -0.33243 0.00000 0.00000 0.00000 1.51251
|
|
26 12D-2 0.00000 0.00000 1.54861 0.00000 0.00000
|
|
27 13D 0 -1.48980 0.00000 0.00000 0.00000 -0.32744
|
|
28 13D+1 0.00000 -1.52536 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -1.52536 0.00000
|
|
30 13D+2 0.32744 0.00000 0.00000 0.00000 -1.48980
|
|
31 13D-2 0.00000 0.00000 -1.52536 0.00000 0.00000
|
|
32 14D 0 0.78615 0.00000 0.00000 0.00000 0.17279
|
|
33 14D+1 0.00000 0.80491 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.80491 0.00000
|
|
35 14D+2 -0.17279 0.00000 0.00000 0.00000 0.78615
|
|
36 14D-2 0.00000 0.00000 0.80491 0.00000 0.00000
|
|
37 15D 0 -0.25980 0.00000 0.00000 0.00000 -0.05710
|
|
38 15D+1 0.00000 -0.26600 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.26600 0.00000
|
|
40 15D+2 0.05710 0.00000 0.00000 0.00000 -0.25980
|
|
41 15D-2 0.00000 0.00000 -0.26600 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91
|
|
(A1G)--V
|
|
Eigenvalues -- 45.84912
|
|
1 1 N 1S 2.55310
|
|
2 2S 4.58334
|
|
3 3S 4.18798
|
|
4 4S -2.88454
|
|
5 5S 1.46826
|
|
6 6S -0.43035
|
|
7 7PX 0.00000
|
|
8 7PY 0.00000
|
|
9 7PZ 0.00000
|
|
10 8PX 0.00000
|
|
11 8PY 0.00000
|
|
12 8PZ 0.00000
|
|
13 9PX 0.00000
|
|
14 9PY 0.00000
|
|
15 9PZ 0.00000
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000
|
|
18 10PZ 0.00000
|
|
19 11PX 0.00000
|
|
20 11PY 0.00000
|
|
21 11PZ 0.00000
|
|
22 12D 0 0.00000
|
|
23 12D+1 0.00000
|
|
24 12D-1 0.00000
|
|
25 12D+2 0.00000
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000
|
|
28 13D+1 0.00000
|
|
29 13D-1 0.00000
|
|
30 13D+2 0.00000
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000
|
|
33 14D+1 0.00000
|
|
34 14D-1 0.00000
|
|
35 14D+2 0.00000
|
|
36 14D-2 0.00000
|
|
37 15D 0 0.00000
|
|
38 15D+1 0.00000
|
|
39 15D-1 0.00000
|
|
40 15D+2 0.00000
|
|
41 15D-2 0.00000
|
|
42 16F 0 0.00000
|
|
43 16F+1 0.00000
|
|
44 16F-1 0.00000
|
|
45 16F+2 0.00000
|
|
46 16F-2 0.00000
|
|
47 16F+3 0.00000
|
|
48 16F-3 0.00000
|
|
49 17F 0 0.00000
|
|
50 17F+1 0.00000
|
|
51 17F-1 0.00000
|
|
52 17F+2 0.00000
|
|
53 17F-2 0.00000
|
|
54 17F+3 0.00000
|
|
55 17F-3 0.00000
|
|
56 18F 0 0.00000
|
|
57 18F+1 0.00000
|
|
58 18F-1 0.00000
|
|
59 18F+2 0.00000
|
|
60 18F-2 0.00000
|
|
61 18F+3 0.00000
|
|
62 18F-3 0.00000
|
|
63 19G 0 0.00000
|
|
64 19G+1 0.00000
|
|
65 19G-1 0.00000
|
|
66 19G+2 0.00000
|
|
67 19G-2 0.00000
|
|
68 19G+3 0.00000
|
|
69 19G-3 0.00000
|
|
70 19G+4 0.00000
|
|
71 19G-4 0.00000
|
|
72 20G 0 0.00000
|
|
73 20G+1 0.00000
|
|
74 20G-1 0.00000
|
|
75 20G+2 0.00000
|
|
76 20G-2 0.00000
|
|
77 20G+3 0.00000
|
|
78 20G-3 0.00000
|
|
79 20G+4 0.00000
|
|
80 20G-4 0.00000
|
|
81 21H 0 0.00000
|
|
82 21H+1 0.00000
|
|
83 21H-1 0.00000
|
|
84 21H+2 0.00000
|
|
85 21H-2 0.00000
|
|
86 21H+3 0.00000
|
|
87 21H-3 0.00000
|
|
88 21H+4 0.00000
|
|
89 21H-4 0.00000
|
|
90 21H+5 0.00000
|
|
91 21H-5 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.33753
|
|
2 2S -0.26851 0.22829
|
|
3 3S 0.04072 -0.03143 0.00498
|
|
4 4S -0.04467 0.07892 -0.00253 0.13410
|
|
5 5S -0.06791 0.11888 -0.00392 0.20064 0.30019
|
|
6 6S -0.02704 0.04715 -0.00157 0.07934 0.11870
|
|
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
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62 18F-3 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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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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60 18F-2 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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69 19G-3 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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73 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
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
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56 18F 0 0.00000
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57 18F+1 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000
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59 18F+2 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
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
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61 18F+3 0.00000
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62 18F-3 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000
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64 19G+1 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
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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66 67 68 69 70
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66 19G+2 0.00000
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67 19G-2 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000
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69 19G-3 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
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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71 72 73 74 75
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71 19G-4 0.00000
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72 20G 0 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000
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74 20G-1 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
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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76 77 78 79 80
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76 20G-2 0.00000
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77 20G+3 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000
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79 20G+4 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
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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81 82 83 84 85
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81 21H 0 0.00000
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82 21H+1 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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86 87 88 89 90
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86 21H+3 0.00000
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87 21H-3 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
91
|
|
91 21H-5 0.00000
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|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.33753
|
|
2 2S -0.26851 0.22829
|
|
3 3S 0.04072 -0.03143 0.00498
|
|
4 4S -0.04467 0.07892 -0.00253 0.13410
|
|
5 5S -0.06791 0.11888 -0.00392 0.20064 0.30019
|
|
6 6S -0.02704 0.04715 -0.00157 0.07934 0.11870
|
|
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
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|
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
|
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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 0.00000 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
|
|
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
|
|
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
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|
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
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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
|
|
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
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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
|
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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51 17F-1 0.00000
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52 17F+2 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000
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54 17F+3 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
|
|
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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 18F 0 0.00000
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57 18F+1 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000
|
|
59 18F+2 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
|
|
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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 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
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 21H 0 0.00000
|
|
82 21H+1 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 21H+3 0.00000
|
|
87 21H-3 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91
|
|
91 21H-5 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.67506
|
|
2 2S 0.44794 0.45657
|
|
3 3S 0.03961 0.05138 0.00995
|
|
4 4S -0.02451 -0.08450 -0.00434 0.26821
|
|
5 5S -0.01981 -0.07278 -0.00449 0.34519 0.60039
|
|
6 6S -0.00404 -0.01529 -0.00103 0.09097 0.20367
|
|
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
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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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 21H 0 0.00000
|
|
82 21H+1 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 21H+3 0.00000
|
|
87 21H-3 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91
|
|
91 21H-5 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.11424 0.55712 0.55712 0.00000
|
|
2 2S 0.78332 0.39166 0.39166 0.00000
|
|
3 3S 0.09110 0.04555 0.04555 0.00000
|
|
4 4S 0.59101 0.29551 0.29551 0.00000
|
|
5 5S 1.05217 0.52609 0.52609 0.00000
|
|
6 6S 0.36815 0.18408 0.18408 0.00000
|
|
7 7PX 0.06860 0.06860 0.00000 0.06860
|
|
8 7PY 0.06860 0.06860 0.00000 0.06860
|
|
9 7PZ 0.06860 0.06860 0.00000 0.06860
|
|
10 8PX 0.19977 0.19977 0.00000 0.19977
|
|
11 8PY 0.19977 0.19977 0.00000 0.19977
|
|
12 8PZ 0.19977 0.19977 0.00000 0.19977
|
|
13 9PX 0.35372 0.35372 0.00000 0.35372
|
|
14 9PY 0.35372 0.35372 0.00000 0.35372
|
|
15 9PZ 0.35372 0.35372 0.00000 0.35372
|
|
16 10PX 0.30142 0.30142 0.00000 0.30142
|
|
17 10PY 0.30142 0.30142 0.00000 0.30142
|
|
18 10PZ 0.30142 0.30142 0.00000 0.30142
|
|
19 11PX 0.07649 0.07649 0.00000 0.07649
|
|
20 11PY 0.07649 0.07649 0.00000 0.07649
|
|
21 11PZ 0.07649 0.07649 0.00000 0.07649
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 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 0.00000 0.00000 0.00000 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
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 N 7.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 N 3.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N 0.000000 3.000000
|
|
Sum of Mulliken charges = 0.00000 3.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 3.000000
|
|
Electronic spatial extent (au): <R**2>= 12.0786
|
|
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= -5.4154 YY= -5.4154 ZZ= -5.4154
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -4.7849 YYYY= -4.7849 ZZZZ= -4.7849 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.5950 XXZZ= -1.5950 YYZZ= -1.5950
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.283512677045D+02 KE= 5.440083359630D+01
|
|
Symmetry AG KE= 4.877171326621D+01
|
|
Symmetry B1G KE= 2.025754536283D-61
|
|
Symmetry B2G KE= 2.357400682829D-61
|
|
Symmetry B3G KE= 1.795010774323D-61
|
|
Symmetry AU KE= 3.397604595447D-60
|
|
Symmetry B1U KE= 1.876373443364D+00
|
|
Symmetry B2U KE= 1.876373443364D+00
|
|
Symmetry B3U KE= 1.876373443364D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -15.672511 22.155525
|
|
2 (A1G)--O -1.151007 2.230331
|
|
3 (T1U)--O -0.567552 1.876373
|
|
4 (T1U)--O -0.567552 1.876373
|
|
5 (T1U)--O -0.567552 1.876373
|
|
6 (T1U)--V 0.286927 0.552338
|
|
7 (T1U)--V 0.286927 0.552338
|
|
8 (T1U)--V 0.286927 0.552338
|
|
9 (A1G)--V 0.345629 0.963692
|
|
10 (T2G)--V 0.730563 0.896958
|
|
11 (T2G)--V 0.730563 0.896958
|
|
12 (EG)--V 0.730563 0.896958
|
|
13 (T2G)--V 0.730563 0.896958
|
|
14 (EG)--V 0.730563 0.896958
|
|
15 (T1U)--V 1.221225 2.341546
|
|
16 (T1U)--V 1.221225 2.341546
|
|
17 (T1U)--V 1.221225 2.341546
|
|
18 V 1.894964 2.049291
|
|
19 V 1.894964 2.049291
|
|
20 V 1.894964 2.049291
|
|
21 (A2U)--V 1.894964 2.049291
|
|
22 V 1.894964 2.049291
|
|
23 V 1.894964 2.049291
|
|
24 V 1.894964 2.049291
|
|
25 (A1G)--V 1.983713 4.341849
|
|
26 (EG)--V 2.286359 2.994712
|
|
27 (T2G)--V 2.286359 2.994712
|
|
28 (T2G)--V 2.286359 2.994712
|
|
29 (EG)--V 2.286359 2.994712
|
|
30 (T2G)--V 2.286359 2.994712
|
|
31 (T1U)--V 3.744418 6.384331
|
|
32 (T1U)--V 3.744418 6.384331
|
|
33 (T1U)--V 3.744418 6.384331
|
|
34 V 4.676631 4.976457
|
|
35 V 4.676631 4.976457
|
|
36 V 4.676631 4.976457
|
|
37 V 4.676631 4.976457
|
|
38 (T2G)--V 4.676631 4.976457
|
|
39 V 4.676631 4.976457
|
|
40 V 4.676631 4.976457
|
|
41 (T2G)--V 4.676631 4.976457
|
|
42 (T2G)--V 4.676631 4.976457
|
|
43 V 5.482326 6.210109
|
|
44 V 5.482326 6.210109
|
|
45 V 5.482326 6.210109
|
|
46 V 5.482326 6.210109
|
|
47 V 5.482326 6.210109
|
|
48 V 5.482326 6.210109
|
|
49 (A2U)--V 5.482326 6.210109
|
|
50 (EG)--V 6.347967 8.200756
|
|
51 (T2G)--V 6.347967 8.200756
|
|
52 (T2G)--V 6.347967 8.200756
|
|
53 (EG)--V 6.347967 8.200756
|
|
54 (T2G)--V 6.347967 8.200756
|
|
55 (A1G)--V 7.753237 15.638126
|
|
56 V 10.818025 11.492000
|
|
57 V 10.818025 11.492000
|
|
58 (EU)--V 10.818025 11.492000
|
|
59 V 10.818025 11.492000
|
|
60 V 10.818025 11.492000
|
|
61 V 10.818025 11.492000
|
|
62 V 10.818025 11.492000
|
|
63 V 10.818025 11.492000
|
|
64 (EU)--V 10.818025 11.492000
|
|
65 V 10.818025 11.492000
|
|
66 V 10.818025 11.492000
|
|
67 (T1U)--V 12.099808 21.111141
|
|
68 (T1U)--V 12.099808 21.111141
|
|
69 (T1U)--V 12.099808 21.111141
|
|
70 V 14.020798 15.542109
|
|
71 V 14.020798 15.542109
|
|
72 V 14.020798 15.542109
|
|
73 V 14.020798 15.542109
|
|
74 (T2G)--V 14.020798 15.542109
|
|
75 (T2G)--V 14.020798 15.542109
|
|
76 V 14.020798 15.542109
|
|
77 (T2G)--V 14.020798 15.542109
|
|
78 V 14.020798 15.542109
|
|
79 V 14.274180 16.749464
|
|
80 V 14.274180 16.749464
|
|
81 V 14.274180 16.749464
|
|
82 V 14.274180 16.749464
|
|
83 V 14.274180 16.749464
|
|
84 (A2U)--V 14.274180 16.749464
|
|
85 V 14.274180 16.749464
|
|
86 (EG)--V 17.338834 22.332919
|
|
87 (T2G)--V 17.338834 22.332919
|
|
88 (T2G)--V 17.338834 22.332919
|
|
89 (T2G)--V 17.338834 22.332919
|
|
90 (EG)--V 17.338834 22.332919
|
|
91 (A1G)--V 45.849120 96.544161
|
|
Total kinetic energy from orbitals= 6.002995392639D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Apr 1 15:51:04 2019, MaxMem= 13421772800 cpu: 15.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC1\CC-pV5Z\N1(4)\LOOS\01-Apr-2019\0
|
|
\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint\\G2\\0
|
|
,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.4008512\MP2=-54.5445
|
|
843\MP3=-54.5582577\PUHF=-54.4008512\PMP2-0=-54.5445843\MP4SDQ=-54.559
|
|
1352\CCSD=-54.5590564\CCSD(T)=-54.5623232\RMSD=7.616e-10\PG=OH [O(N1)]
|
|
\\@
|
|
|
|
|
|
WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY.
|
|
IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY
|
|
AND HAVE ALL THE WORRY.
|
|
Job cpu time: 0 days 2 hours 41 minutes 31.9 seconds.
|
|
File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Apr 1 15:51:04 2019.
|