5726 lines
380 KiB
Plaintext
5726 lines
380 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=S.inp
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Output=S.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44166/Gau-125275.inp" -scrdir="/mnt/beegfs/tmpdir/44166/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 125276.
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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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9-Apr-2019
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******************************************
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%mem=100GB
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%nproc=20
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Will use up to 20 processors via shared memory.
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-------------------------------------
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#p ROCCSD(T) 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=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Apr 9 18:14:28 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 = 3
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S
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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= 32
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AtmWgt= 31.9720718
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 16.0000000
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Leave Link 101 at Tue Apr 9 18:14:28 2019, MaxMem= 13421772800 cpu: 0.9
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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 16 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry S(3)
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Framework group OH[O(S)]
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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 16 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Tue Apr 9 18:14:28 2019, MaxMem= 13421772800 cpu: 0.5
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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: 19 primitive shells out of 82 were deleted.
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AO basis set (Overlap normalization):
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Atom S1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.5481000000D+07 0.1890848184D-05
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0.8206000000D+06 0.1472665476D-04
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0.1867000000D+06 0.7754533000D-04
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0.5288000000D+05 0.3273682939D-03
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0.1725000000D+05 0.1194193128D-02
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0.6226000000D+04 0.3885677992D-02
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0.2429000000D+04 0.1153878457D-01
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0.1007000000D+04 0.3128839222D-01
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0.4395000000D+03 0.7647063933D-01
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0.1998000000D+03 0.1627589358D+00
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0.9392000000D+02 0.2794030593D+00
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0.4534000000D+02 0.3331494181D+00
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0.2215000000D+02 0.2097751397D+00
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0.1034000000D+02 0.4177825994D-01
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Atom S1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.6226000000D+04 -0.1644189856D-04
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0.2429000000D+04 -0.8395175187D-04
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0.1007000000D+04 -0.7182549774D-03
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0.4395000000D+03 -0.3628211117D-02
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0.1998000000D+03 -0.1835728690D-01
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0.9392000000D+02 -0.6694700200D-01
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0.4534000000D+02 -0.1887536533D+00
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0.2215000000D+02 -0.2235570573D+00
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0.1034000000D+02 0.2454686226D+00
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0.5119000000D+01 0.9898434778D+00
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Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1007000000D+04 -0.3782362208D-04
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0.1998000000D+03 -0.3587621949D-03
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0.9392000000D+02 0.1946162618D-03
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0.4534000000D+02 0.3259358424D-03
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0.2215000000D+02 0.9353087478D-02
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0.1034000000D+02 -0.1512627564D-01
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0.5119000000D+01 -0.1619403854D+00
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0.2553000000D+01 -0.8432237352D+00
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Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1282000000D+01 0.1000000000D+01
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Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.5450000000D+00 0.1000000000D+01
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Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.2411000000D+00 0.1000000000D+01
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Atom S1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
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0.1035000000D+00 0.1000000000D+01
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Atom S1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.2200000000D+04 0.6954977303D-03
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0.5214000000D+03 0.5926364796D-02
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0.1690000000D+03 0.3140579565D-01
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0.6405000000D+02 0.1129114949D+00
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0.2672000000D+02 0.2790708459D+00
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0.1183000000D+02 0.4300466475D+00
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0.5378000000D+01 0.3095957802D+00
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Atom S1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.1690000000D+03 -0.3563831170D-03
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0.6405000000D+02 -0.6962694791D-02
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0.2672000000D+02 -0.4853844701D-01
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0.1183000000D+02 -0.1831657083D+00
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0.5378000000D+01 -0.4179558450D+00
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0.2482000000D+01 -0.4592137962D+00
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Atom S1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
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0.1116000000D+01 0.1000000000D+01
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Atom S1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
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0.4848000000D+00 0.1000000000D+01
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Atom S1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
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0.2006000000D+00 0.1000000000D+01
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Atom S1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
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0.7951000000D-01 0.1000000000D+01
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Atom S1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
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0.2050000000D+00 0.1000000000D+01
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Atom S1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
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0.5120000000D+00 0.1000000000D+01
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Atom S1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
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0.1281000000D+01 0.1000000000D+01
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Atom S1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
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0.3203000000D+01 0.1000000000D+01
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Atom S1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
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0.2550000000D+00 0.1000000000D+01
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Atom S1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
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0.5290000000D+00 0.1000000000D+01
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Atom S1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000
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0.1096000000D+01 0.1000000000D+01
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Atom S1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000
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0.4630000000D+00 0.1000000000D+01
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Atom S1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
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0.1071000000D+01 0.1000000000D+01
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Atom S1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.000000000000
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0.8720000000D+00 0.1000000000D+01
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There are 31 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 21 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 21 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 21 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 21 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 15 symmetry adapted basis functions of B1U symmetry.
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There are 15 symmetry adapted basis functions of B2U symmetry.
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There are 15 symmetry adapted basis functions of B3U symmetry.
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95 basis functions, 192 primitive gaussians, 130 cartesian basis functions
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9 alpha electrons 7 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 Tue Apr 9 18:14:28 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 95 RedAO= T EigKep= 5.54D-03 NBF= 21 8 8 8 5 15 15 15
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NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 5 15 15 15
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Leave Link 302 at Tue Apr 9 18:14:29 2019, MaxMem= 13421772800 cpu: 5.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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|
DipDrv: MaxL=1.
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Leave Link 303 at Tue Apr 9 18:14:29 2019, MaxMem= 13421772800 cpu: 0.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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|
ExpMin= 7.95D-02 ExpMax= 5.48D+06 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -397.015654103157
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U)
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Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
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(EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U)
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(T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG)
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(A1G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG)
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(EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U)
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(T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U)
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(T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U)
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(EU) (EU) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U)
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(T1U) (T1U) (T1U) (A1G) (T1G) (T1G) (T1G) (T2G)
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(T2G) (T2G) (EG) (EG) (A1G) (T2G) (T2G) (T2G)
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(EG) (EG) (T1U) (T1U) (T1U) (A1G)
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Leave Link 401 at Tue Apr 9 18:14:30 2019, MaxMem= 13421772800 cpu: 15.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=27018528.
|
||
|
IVT= 73859 IEndB= 73859 NGot= 13421772800 MDV= 13419038309
|
||
|
LenX= 13419038309 LenY= 13419020968
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.486702222595
|
||
|
DIIS: error= 8.65D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -397.486702222595 IErMin= 1 ErrMin= 8.65D-02
|
||
|
ErrMax= 8.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 1.50D-01
|
||
|
IDIUse=3 WtCom= 1.35D-01 WtEn= 8.65D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.404 Goal= None Shift= 0.000
|
||
|
GapD= 0.404 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=1.37D-03 MaxDP=4.09D-02 OVMax= 6.36D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.506464171686 Delta-E= -0.019761949091 Rises=F Damp=F
|
||
|
DIIS: error= 8.41D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -397.506464171686 IErMin= 2 ErrMin= 8.41D-03
|
||
|
ErrMax= 8.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-03 BMatP= 1.50D-01
|
||
|
IDIUse=3 WtCom= 9.16D-01 WtEn= 8.41D-02
|
||
|
Coeff-Com: -0.235D-01 0.102D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.215D-01 0.102D+01
|
||
|
Gap= 0.387 Goal= None Shift= 0.000
|
||
|
RMSDP=4.97D-04 MaxDP=2.38D-02 DE=-1.98D-02 OVMax= 2.20D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.506995331727 Delta-E= -0.000531160041 Rises=F Damp=F
|
||
|
DIIS: error= 2.98D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -397.506995331727 IErMin= 3 ErrMin= 2.98D-03
|
||
|
ErrMax= 2.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 2.37D-03
|
||
|
IDIUse=3 WtCom= 9.70D-01 WtEn= 2.98D-02
|
||
|
Coeff-Com: -0.155D-01 0.224D+00 0.791D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.150D-01 0.218D+00 0.797D+00
|
||
|
Gap= 0.393 Goal= None Shift= 0.000
|
||
|
RMSDP=1.75D-04 MaxDP=7.72D-03 DE=-5.31D-04 OVMax= 9.01D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.507105720747 Delta-E= -0.000110389021 Rises=F Damp=F
|
||
|
DIIS: error= 2.69D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -397.507105720747 IErMin= 4 ErrMin= 2.69D-04
|
||
|
ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 1.98D-04
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03
|
||
|
Coeff-Com: -0.698D-03 0.542D-02 0.838D-01 0.911D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.696D-03 0.541D-02 0.836D-01 0.912D+00
|
||
|
Gap= 0.392 Goal= None Shift= 0.000
|
||
|
RMSDP=2.33D-05 MaxDP=1.18D-03 DE=-1.10D-04 OVMax= 9.73D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.507107215728 Delta-E= -0.000001494981 Rises=F Damp=F
|
||
|
DIIS: error= 4.29D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -397.507107215728 IErMin= 5 ErrMin= 4.29D-05
|
||
|
ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 1.37D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.387D-03-0.580D-02-0.264D-01 0.712D-02 0.102D+01
|
||
|
Coeff: 0.387D-03-0.580D-02-0.264D-01 0.712D-02 0.102D+01
|
||
|
Gap= 0.392 Goal= None Shift= 0.000
|
||
|
RMSDP=2.94D-06 MaxDP=1.11D-04 DE=-1.49D-06 OVMax= 1.71D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.507107254597 Delta-E= -0.000000038869 Rises=F Damp=F
|
||
|
DIIS: error= 6.07D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -397.507107254597 IErMin= 6 ErrMin= 6.07D-06
|
||
|
ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-10 BMatP= 2.87D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.309D-04 0.720D-03 0.163D-02-0.244D-01-0.158D+00 0.118D+01
|
||
|
Coeff: -0.309D-04 0.720D-03 0.163D-02-0.244D-01-0.158D+00 0.118D+01
|
||
|
Gap= 0.392 Goal= None Shift= 0.000
|
||
|
RMSDP=4.10D-07 MaxDP=1.78D-05 DE=-3.89D-08 OVMax= 2.32D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.507107255530 Delta-E= -0.000000000932 Rises=F Damp=F
|
||
|
DIIS: error= 6.39D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -397.507107255530 IErMin= 7 ErrMin= 6.39D-07
|
||
|
ErrMax= 6.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-12 BMatP= 4.93D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.264D-05-0.918D-04-0.128D-04 0.597D-02 0.131D-01-0.224D+00
|
||
|
Coeff-Com: 0.121D+01
|
||
|
Coeff: 0.264D-05-0.918D-04-0.128D-04 0.597D-02 0.131D-01-0.224D+00
|
||
|
Coeff: 0.121D+01
|
||
|
Gap= 0.392 Goal= None Shift= 0.000
|
||
|
RMSDP=8.85D-08 MaxDP=3.24D-06 DE=-9.32D-10 OVMax= 3.57D-06
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.507107255554 Delta-E= -0.000000000024 Rises=F Damp=F
|
||
|
DIIS: error= 8.72D-08 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -397.507107255554 IErMin= 8 ErrMin= 8.72D-08
|
||
|
ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 9.55D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.836D-06-0.164D-04-0.741D-04 0.165D-03 0.395D-02-0.234D-01
|
||
|
Coeff-Com: -0.977D-01 0.112D+01
|
||
|
Coeff: 0.836D-06-0.164D-04-0.741D-04 0.165D-03 0.395D-02-0.234D-01
|
||
|
Coeff: -0.977D-01 0.112D+01
|
||
|
Gap= 0.392 Goal= None Shift= 0.000
|
||
|
RMSDP=1.33D-08 MaxDP=5.58D-07 DE=-2.44D-11 OVMax= 6.09D-07
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.507107255555 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 4.22D-09 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -397.507107255555 IErMin= 9 ErrMin= 4.22D-09
|
||
|
ErrMax= 4.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-16 BMatP= 2.16D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.822D-07 0.192D-05 0.643D-05-0.500D-04-0.399D-03 0.362D-02
|
||
|
Coeff-Com: 0.863D-03-0.854D-01 0.108D+01
|
||
|
Coeff: -0.822D-07 0.192D-05 0.643D-05-0.500D-04-0.399D-03 0.362D-02
|
||
|
Coeff: 0.863D-03-0.854D-01 0.108D+01
|
||
|
Gap= 0.392 Goal= None Shift= 0.000
|
||
|
RMSDP=4.06D-10 MaxDP=2.14D-08 DE=-7.96D-13 OVMax= 1.03D-08
|
||
|
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
SCF Done: E(ROHF) = -397.507107256 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.41D-09 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.975075586198D+02 PE=-9.468930007404D+02 EE= 1.518783348650D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
Leave Link 502 at Tue Apr 9 18:14:39 2019, MaxMem= 13421772800 cpu: 187.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
ExpMin= 7.95D-02 ExpMax= 5.48D+06 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 4.81D-04
|
||
|
Largest core mixing into a valence orbital is 1.79D-04
|
||
|
Largest valence mixing into a core orbital is 5.41D-04
|
||
|
Largest core mixing into a valence orbital is 2.39D-04
|
||
|
Range of M.O.s used for correlation: 6 95
|
||
|
NBasis= 95 NAE= 9 NBE= 7 NFC= 5 NFV= 0
|
||
|
NROrb= 90 NOA= 4 NOB= 2 NVA= 86 NVB= 88
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.13097306D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.13097387D+02
|
||
|
|
||
|
Singles contribution to E2= -0.3690326236D-02
|
||
|
Leave Link 801 at Tue Apr 9 18:14:45 2019, MaxMem= 13421772800 cpu: 115.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 13421195028
|
||
|
LASXX= 177067 LTotXX= 177067 LenRXX= 177067
|
||
|
LTotAB= 184967 MaxLAS= 3065400 LenRXY= 3065400
|
||
|
NonZer= 3293280 LenScr= 5308416 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 8550883
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 20
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 2 LenV= 13421195028
|
||
|
LASXX= 90004 LTotXX= 90004 LenRXX= 1532700
|
||
|
LTotAB= 85763 MaxLAS= 1532700 LenRXY= 85763
|
||
|
NonZer= 1646640 LenScr= 2949120 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 4567583
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 20
|
||
|
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 = 0.1084419948D-01 E2= -0.2552171859D-01
|
||
|
alpha-beta T2 = 0.4114408070D-01 E2= -0.1068797155D+00
|
||
|
beta-beta T2 = 0.1646271791D-02 E2= -0.3663135066D-02
|
||
|
ANorm= 0.1027723346D+01
|
||
|
E2 = -0.1397548954D+00 EUMP2 = -0.39764686215092D+03
|
||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
E(PUHF)= -0.39750710726D+03 E(PMP2)= -0.39764686215D+03
|
||
|
Leave Link 804 at Tue Apr 9 18:14:50 2019, MaxMem= 13421772800 cpu: 98.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 5 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=26869539.
|
||
|
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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
MP4(R+Q)= 0.21643062D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 3.0455378D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1357468135
|
||
|
E3= -0.17590636D-01 EROMP3= -0.39766445279D+03
|
||
|
E4(SDQ)= -0.78412922D-03 ROMP4(SDQ)= -0.39766523692D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.13562541 E(Corr)= -397.64273266
|
||
|
NORM(A)= 0.10258449D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.4707955D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1389280559
|
||
|
DE(Corr)= -0.15278621 E(CORR)= -397.65989347 Delta=-1.72D-02
|
||
|
NORM(A)= 0.10273295D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.2636701D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1562130707
|
||
|
DE(Corr)= -0.15347538 E(CORR)= -397.66058264 Delta=-6.89D-04
|
||
|
NORM(A)= 0.10368765D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.5136098D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1568603246
|
||
|
DE(Corr)= -0.15733789 E(CORR)= -397.66444515 Delta=-3.86D-03
|
||
|
NORM(A)= 0.10374754D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 6.9112876D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1576630277
|
||
|
DE(Corr)= -0.15760951 E(CORR)= -397.66471677 Delta=-2.72D-04
|
||
|
NORM(A)= 0.10380180D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.3313798D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1578302148
|
||
|
DE(Corr)= -0.15779271 E(CORR)= -397.66489997 Delta=-1.83D-04
|
||
|
NORM(A)= 0.10381315D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.7362581D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1578316859
|
||
|
DE(Corr)= -0.15783178 E(CORR)= -397.66493903 Delta=-3.91D-05
|
||
|
NORM(A)= 0.10381317D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 6.0254212D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1578318842
|
||
|
DE(Corr)= -0.15783164 E(CORR)= -397.66493889 Delta= 1.38D-07
|
||
|
NORM(A)= 0.10381322D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 2.1193565D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1578319092
|
||
|
DE(Corr)= -0.15783191 E(CORR)= -397.66493917 Delta=-2.73D-07
|
||
|
NORM(A)= 0.10381322D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 4.7032189D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1578319138
|
||
|
DE(Corr)= -0.15783192 E(CORR)= -397.66493917 Delta=-4.39D-09
|
||
|
NORM(A)= 0.10381322D+01
|
||
|
CI/CC converged in 10 iterations to DelEn=-4.39D-09 Conv= 1.00D-07 ErrA1= 4.70D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 5.27D-02
|
||
|
Time for triples= 9677.38 seconds.
|
||
|
T4(CCSD)= -0.62462014D-02
|
||
|
T5(CCSD)= -0.48096848D-04
|
||
|
CCSD(T)= -0.39767123347D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Tue Apr 9 18:23:32 2019, MaxMem= 13421772800 cpu: 9953.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
||
|
(?A)
|
||
|
Virtual (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C) (?B) (?A)
|
||
|
(?A) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
|
||
|
(?B) (T2G) (T2G) (T2G) (?B) (?B) (?C) (?B) (?C)
|
||
|
(?C) (?C) (?B) (?C) (?C) (?B) (?A) (?A) (?A) (?D)
|
||
|
(?A) (?A) (?A) (?C) (?B) (?C) (?C) (?B) (?A) (?A)
|
||
|
(?A) (?A) (?A) (?A) (?D) (?A) (?A) (?A) (?A) (?D)
|
||
|
(?A) (?A) (?A) (?A) (?A) (?D) (?A) (?A) (?A) (?B)
|
||
|
(?E) (T2G) (?E) (?E) (?E) (T2G) (?E) (?E) (T2G)
|
||
|
(EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U)
|
||
|
(A1G)
|
||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
Alpha occ. eigenvalues -- -92.01274 -9.01309 -6.70475 -6.70475 -6.68532
|
||
|
Alpha occ. eigenvalues -- -0.98496 -0.48067 -0.48067 -0.42333
|
||
|
Alpha virt. eigenvalues -- 0.23291 0.23291 0.24621 0.25129 0.36996
|
||
|
Alpha virt. eigenvalues -- 0.36996 0.40002 0.40002 0.40729 0.88879
|
||
|
Alpha virt. eigenvalues -- 0.88879 0.90674 0.90674 0.91679 0.91679
|
||
|
Alpha virt. eigenvalues -- 0.92006 1.09433 1.09433 1.13334 1.17480
|
||
|
Alpha virt. eigenvalues -- 1.17480 1.20847 1.20847 1.21857 1.42041
|
||
|
Alpha virt. eigenvalues -- 2.16500 2.16500 2.18573 2.18573 2.20031
|
||
|
Alpha virt. eigenvalues -- 2.20031 2.20899 2.20899 2.21187 2.29920
|
||
|
Alpha virt. eigenvalues -- 2.29920 2.32824 2.32824 2.34517 2.34517
|
||
|
Alpha virt. eigenvalues -- 2.35067 3.39075 3.39075 3.42205 3.42205
|
||
|
Alpha virt. eigenvalues -- 3.43221 3.77567 3.77567 3.81824 5.08936
|
||
|
Alpha virt. eigenvalues -- 5.08936 5.11134 5.11134 5.11828 5.11828
|
||
|
Alpha virt. eigenvalues -- 5.12880 5.12880 5.13926 5.13926 5.14698
|
||
|
Alpha virt. eigenvalues -- 5.14698 5.14816 5.14816 5.14945 5.16455
|
||
|
Alpha virt. eigenvalues -- 5.16455 5.17010 5.45869 5.75001 5.75001
|
||
|
Alpha virt. eigenvalues -- 5.77586 5.77586 5.79414 5.79414 5.80506
|
||
|
Alpha virt. eigenvalues -- 5.80506 5.80869 9.01620 9.01620 9.04185
|
||
|
Alpha virt. eigenvalues -- 9.04185 9.05029 24.20350 24.20350 24.22487
|
||
|
Alpha virt. eigenvalues -- 54.98264
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -92.01274 -9.01309 -6.70475 -6.70475 -6.68532
|
||
|
1 1 S 1S 0.99955 0.27641 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00079 -0.34191 0.00000 0.00000 0.00000
|
||
|
3 3S -0.00199 0.57132 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00052 -0.15696 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00019 -0.00772 0.00000 0.00000 0.00000
|
||
|
6 6S -0.00009 -0.00020 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00002 -0.00015 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.34997
|
||
|
9 8PY 0.00000 0.00000 0.00000 -0.34997 0.00000
|
||
|
10 8PZ 0.00000 0.00000 -0.35156 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.64627
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.64627 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.64668 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.07903
|
||
|
15 10PY 0.00000 0.00000 0.00000 -0.07903 0.00000
|
||
|
16 10PZ 0.00000 0.00000 -0.07561 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 -0.00149
|
||
|
18 11PY 0.00000 0.00000 0.00000 -0.00149 0.00000
|
||
|
19 11PZ 0.00000 0.00000 -0.00238 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 -0.00140
|
||
|
21 12PY 0.00000 0.00000 0.00000 -0.00140 0.00000
|
||
|
22 12PZ 0.00000 0.00000 -0.00057 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00023
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00023 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
26 14D 0 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 -0.00022 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 -0.00001 0.00030 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00001 0.00091 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00023 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00019 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 -0.00066 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.00054
|
||
|
55 19F-1 0.00000 0.00000 0.00000 -0.00054 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00085 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00070
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00070 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--O O O O V
|
||
|
Eigenvalues -- -0.98496 -0.48067 -0.48067 -0.42333 0.23291
|
||
|
1 1 S 1S 0.08019 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.11021 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.36859 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.13657 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.42340 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.61387 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.20035 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 -0.09052 0.00000
|
||
|
9 8PY 0.00000 0.00000 -0.09052 0.00000 0.03578
|
||
|
10 8PZ 0.00000 -0.08777 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.19385 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.19385 0.00000 -0.10630
|
||
|
13 9PZ 0.00000 0.18795 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.10617 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.10617 0.00000 -0.15894
|
||
|
16 10PZ 0.00000 0.10986 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.42162 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.42162 0.00000 0.14437
|
||
|
19 11PZ 0.00000 0.39452 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.47672 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.47672 0.00000 -1.21890
|
||
|
22 12PZ 0.00000 0.45831 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.15801 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.15801 0.00000 1.58804
|
||
|
25 13PZ 0.00000 0.21281 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00663 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -0.00106 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00118 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 -0.00618 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 -0.00981 0.00000
|
||
|
48 18F-1 0.00000 0.00000 -0.00981 0.00000 -0.00740
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 -0.00339 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 -0.00690 0.00000
|
||
|
55 19F-1 0.00000 0.00000 -0.00690 0.00000 0.00776
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 -0.00169 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 -0.00310 0.00000
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62 20F-1 0.00000 0.00000 -0.00310 0.00000 -0.00054
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 -0.00003 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00001 0.00000 0.00000 0.00000 0.00000
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|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 23H 0 0.00000 0.00004 0.00000 0.00000 0.00000
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|
86 23H+1 0.00000 0.00000 0.00000 0.00017 0.00000
|
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|
87 23H-1 0.00000 0.00000 0.00017 0.00000 -0.00003
|
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|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.23291 0.24621 0.25129 0.36996 0.36996
|
||
|
1 1 S 1S 0.00000 0.00000 0.04822 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.03514 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.31971 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.32238 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.82717 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 2.84971 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 -2.47170 0.00000 0.00000
|
||
|
8 8PX 0.03578 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.03947 0.00000 0.00000 0.00000
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||
|
11 9PX -0.10630 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 -0.11492 0.00000 0.00000 0.00000
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||
|
14 10PX -0.15894 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 -0.16928 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.14437 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.13761 0.00000 0.00000 0.00000
|
||
|
20 12PX -1.21890 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 -1.24788 0.00000 0.00000 0.00000
|
||
|
23 13PX 1.58804 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 1.58334 0.00000 0.00000 0.00000
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||
|
26 14D 0 0.00000 0.00000 0.03759 0.00000 0.00000
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||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.96559
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.96559 0.00000
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||
|
31 15D 0 0.00000 0.00000 -0.02003 0.00000 0.00000
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||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 -0.02186
|
||
|
35 15D-2 0.00000 0.00000 0.00000 -0.02186 0.00000
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||
|
36 16D 0 0.00000 0.00000 0.00325 0.00000 0.00000
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||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.14129
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.14129 0.00000
|
||
|
41 17D 0 0.00000 0.00000 -0.00117 0.00000 0.00000
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||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.01932
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.01932 0.00000
|
||
|
46 18F 0 0.00000 -0.00934 0.00000 0.00000 0.00000
|
||
|
47 18F+1 -0.00740 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
53 19F 0 0.00000 0.00966 0.00000 0.00000 0.00000
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||
|
54 19F+1 0.00776 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 -0.00067 0.00000 0.00000 0.00000
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||
|
61 20F+1 -0.00054 0.00000 0.00000 0.00000 0.00000
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||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
67 21G 0 0.00000 0.00000 -0.00027 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 -0.00777
|
||
|
71 21G-2 0.00000 0.00000 0.00000 -0.00777 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00010 0.00000 0.00000
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||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00025
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00025 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
86 23H+1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.40002 0.40002 0.40729 0.88879 0.88879
|
||
|
1 1 S 1S 0.00000 0.00000 -0.00138 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00034 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.01055 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.01938 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.05289 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 -0.10586 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.06887 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.96824 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.96865 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.96865 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 -0.02667 0.00000 0.00000
|
||
|
32 15D+1 0.00000 -0.02661 0.00000 0.00000 0.00000
|
||
|
33 15D-1 -0.02661 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.14326 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.14291 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.14291 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.01872 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.01878 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.01878 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 1.25660 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 1.25660
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 -0.43510 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 -0.43510
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.14408 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.14408
|
||
|
67 21G 0 0.00000 0.00000 -0.01188 0.00000 0.00000
|
||
|
68 21G+1 0.00000 -0.01087 0.00000 0.00000 0.00000
|
||
|
69 21G-1 -0.01087 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00042 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00038 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00038 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 -0.00162 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 -0.00162
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(A2U)--V V V V V
|
||
|
Eigenvalues -- 0.90674 0.90674 0.91679 0.91679 0.92006
|
||
|
1 1 S 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 -0.00565 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 -0.00565 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00577
|
||
|
11 9PX 0.00000 0.00000 0.00797 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00797 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00752
|
||
|
14 10PX 0.00000 0.00000 -0.00921 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 -0.00921 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.01135
|
||
|
17 11PX 0.00000 0.00000 0.09413 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.09413 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.10470
|
||
|
20 12PX 0.00000 0.00000 -0.10285 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 -0.10285 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.12256
|
||
|
23 13PX 0.00000 0.00000 0.04829 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.04829 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.05523
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 1.25998
|
||
|
47 18F+1 0.00000 0.00000 1.25972 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 1.25972 0.00000
|
||
|
49 18F+2 0.00000 1.25919 0.00000 0.00000 0.00000
|
||
|
50 18F-2 1.25919 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.44292
|
||
|
54 19F+1 0.00000 0.00000 -0.44216 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 -0.44216 0.00000
|
||
|
56 19F+2 0.00000 -0.43974 0.00000 0.00000 0.00000
|
||
|
57 19F-2 -0.43974 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.14582
|
||
|
61 20F+1 0.00000 0.00000 0.14568 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.14568 0.00000
|
||
|
63 20F+2 0.00000 0.14530 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.14530 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 -0.00301
|
||
|
86 23H+1 0.00000 0.00000 -0.00286 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 -0.00286 0.00000
|
||
|
88 23H+2 0.00000 -0.00241 0.00000 0.00000 0.00000
|
||
|
89 23H-2 -0.00241 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V (T2G)--V
|
||
|
Eigenvalues -- 1.09433 1.09433 1.13334 1.17480 1.17480
|
||
|
1 1 S 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.11451 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.11451 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.11597 0.00000 0.00000
|
||
|
11 9PX -0.14435 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 -0.14435 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 -0.14597 0.00000 0.00000
|
||
|
14 10PX 0.24952 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.24952 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.24431 0.00000 0.00000
|
||
|
17 11PX -2.23336 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 -2.23336 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 -2.23251 0.00000 0.00000
|
||
|
20 12PX 2.72753 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 2.72753 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 2.71667 0.00000 0.00000
|
||
|
23 13PX -1.07006 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 -1.07006 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 -1.06768 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 -1.04171 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 -1.04171
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 1.32531 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 1.32531
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 -0.00725 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 -0.00725
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.14870 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.14870
|
||
|
46 18F 0 0.00000 0.00000 0.05313 0.00000 0.00000
|
||
|
47 18F+1 0.04617 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.04617 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 -0.01690 0.00000 0.00000
|
||
|
54 19F+1 -0.01458 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 -0.01458 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.01273 0.00000 0.00000
|
||
|
61 20F+1 0.01073 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.01073 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 -0.00106 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 -0.00106
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 -0.00394 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 -0.00394
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
86 23H+1 -0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 -0.00016 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(T2G)--V (T2G)--V V V V
|
||
|
Eigenvalues -- 1.20847 1.20847 1.21857 1.42041 2.16500
|
||
|
1 1 S 1S 0.00000 0.00000 -0.00021 -0.05039 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00542 0.18422 0.00000
|
||
|
3 3S 0.00000 0.00000 0.01268 0.01631 0.00000
|
||
|
4 4S 0.00000 0.00000 0.07446 1.84970 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.19370 -5.68187 0.00000
|
||
|
6 6S 0.00000 0.00000 0.21839 5.71883 0.00000
|
||
|
7 7S 0.00000 0.00000 -0.09874 -2.05759 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 -1.03852 0.04341 0.00000
|
||
|
27 14D+1 0.00000 -1.03951 0.00000 0.00000 0.00000
|
||
|
28 14D-1 -1.03951 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 1.32432 -0.05642 0.00000
|
||
|
32 15D+1 0.00000 1.32542 0.00000 0.00000 0.00000
|
||
|
33 15D-1 1.32542 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 -0.00717 0.01774 0.00000
|
||
|
37 16D+1 0.00000 -0.00747 0.00000 0.00000 0.00000
|
||
|
38 16D-1 -0.00747 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.14947 -0.00628 0.00000
|
||
|
42 17D+1 0.00000 0.14941 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.14941 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 -0.00160 0.00021 0.00000
|
||
|
68 21G+1 0.00000 -0.00148 0.00000 0.00000 0.00000
|
||
|
69 21G-1 -0.00148 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 1.10549
|
||
|
76 22G 0 0.00000 0.00000 -0.00608 0.00013 0.00000
|
||
|
77 22G+1 0.00000 -0.00555 0.00000 0.00000 0.00000
|
||
|
78 22G-1 -0.00555 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 -0.18567
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.16500 2.18573 2.18573 2.20031 2.20031
|
||
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
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8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
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25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00829
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|
30 14D-2 0.00000 0.00000 0.00000 0.00829 0.00000
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|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00654
|
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|
35 15D-2 0.00000 0.00000 0.00000 -0.00654 0.00000
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|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.01047
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||
|
40 16D-2 0.00000 0.00000 0.00000 0.01047 0.00000
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|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00059
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45 17D-2 0.00000 0.00000 0.00000 0.00059 0.00000
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|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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70 21G+2 0.00000 0.00000 0.00000 0.00000 1.10606
|
||
|
71 21G-2 0.00000 0.00000 0.00000 1.10606 0.00000
|
||
|
72 21G+3 0.00000 1.10585 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 1.10585 0.00000 0.00000
|
||
|
74 21G+4 1.10549 0.00000 0.00000 0.00000 0.00000
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||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 -0.18688
|
||
|
80 22G-2 0.00000 0.00000 0.00000 -0.18688 0.00000
|
||
|
81 22G+3 0.00000 -0.18637 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 -0.18637 0.00000 0.00000
|
||
|
83 22G+4 -0.18567 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.20899 2.20899 2.21187 2.29920 2.29920
|
||
|
1 1 S 1S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.00021 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.00090 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00197 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 -0.00184 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00060 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.01260 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.01156 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.01156 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 -0.00983 0.00000 0.00000
|
||
|
32 15D+1 0.00000 -0.00905 0.00000 0.00000 0.00000
|
||
|
33 15D-1 -0.00905 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.01582 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.01453 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.01453 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00088 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00081 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00081 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 -1.00672 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 -1.00672
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 1.69881 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 1.69881
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 -0.20977 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 -0.20977
|
||
|
67 21G 0 0.00000 0.00000 1.10620 0.00000 0.00000
|
||
|
68 21G+1 0.00000 1.10617 0.00000 0.00000 0.00000
|
||
|
69 21G-1 1.10617 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 -0.18730 0.00000 0.00000
|
||
|
77 22G+1 0.00000 -0.18720 0.00000 0.00000 0.00000
|
||
|
78 22G-1 -0.18720 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 -0.00529 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 -0.00529
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.32824 2.32824 2.34517 2.34517 2.35067
|
||
|
1 1 S 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 -0.00239 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 -0.00239 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00230
|
||
|
11 9PX 0.00000 0.00000 0.00881 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00881 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00939
|
||
|
14 10PX 0.00000 0.00000 0.02221 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.02221 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.02630
|
||
|
17 11PX 0.00000 0.00000 -0.01027 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 -0.01027 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01555
|
||
|
20 12PX 0.00000 0.00000 0.00977 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00977 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00927
|
||
|
23 13PX 0.00000 0.00000 -0.00402 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 -0.00402 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00591
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -1.00226
|
||
|
47 18F+1 0.00000 0.00000 -1.00279 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 -1.00279 0.00000
|
||
|
49 18F+2 -1.00417 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 -1.00417 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 1.69859
|
||
|
54 19F+1 0.00000 0.00000 1.69859 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 1.69859 0.00000
|
||
|
56 19F+2 1.69868 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 1.69868 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.21090
|
||
|
61 20F+1 0.00000 0.00000 -0.21076 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 -0.21076 0.00000
|
||
|
63 20F+2 -0.21034 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 -0.21034 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 -0.01003
|
||
|
86 23H+1 0.00000 0.00000 -0.00951 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 -0.00951 0.00000
|
||
|
88 23H+2 -0.00795 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 -0.00795 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.39075 3.39075 3.42205 3.42205 3.43221
|
||
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00226
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00254
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.02944
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.07435
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.10653
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.08421
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 -0.02819
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 -0.65599
|
||
|
27 14D+1 0.00000 0.00000 0.00000 -0.65643 0.00000
|
||
|
28 14D-1 0.00000 0.00000 -0.65643 0.00000 0.00000
|
||
|
29 14D+2 0.00000 -0.65749 0.00000 0.00000 0.00000
|
||
|
30 14D-2 -0.65749 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 1.63279
|
||
|
32 15D+1 0.00000 0.00000 0.00000 1.63329 0.00000
|
||
|
33 15D-1 0.00000 0.00000 1.63329 0.00000 0.00000
|
||
|
34 15D+2 0.00000 1.63405 0.00000 0.00000 0.00000
|
||
|
35 15D-2 1.63405 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 -1.41826
|
||
|
37 16D+1 0.00000 0.00000 0.00000 -1.41901 0.00000
|
||
|
38 16D-1 0.00000 0.00000 -1.41901 0.00000 0.00000
|
||
|
39 16D+2 0.00000 -1.42082 0.00000 0.00000 0.00000
|
||
|
40 16D-2 -1.42082 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 -0.10233
|
||
|
42 17D+1 0.00000 0.00000 0.00000 -0.10183 0.00000
|
||
|
43 17D-1 0.00000 0.00000 -0.10183 0.00000 0.00000
|
||
|
44 17D+2 0.00000 -0.10049 0.00000 0.00000 0.00000
|
||
|
45 17D-2 -0.10049 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00939
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00864 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00864 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00625 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00625 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 -0.00018
|
||
|
77 22G+1 0.00000 0.00000 0.00000 -0.00017 0.00000
|
||
|
78 22G-1 0.00000 0.00000 -0.00017 0.00000 0.00000
|
||
|
79 22G+2 0.00000 -0.00015 0.00000 0.00000 0.00000
|
||
|
80 22G-2 -0.00015 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.77567 3.77567 3.81824 5.08936 5.08936
|
||
|
1 1 S 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.12885 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.12885 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.12896 0.00000 0.00000
|
||
|
11 9PX 0.00000 -0.72142 0.00000 0.00000 0.00000
|
||
|
12 9PY -0.72142 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 -0.71784 0.00000 0.00000
|
||
|
14 10PX 0.00000 -2.80111 0.00000 0.00000 0.00000
|
||
|
15 10PY -2.80111 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 -2.79974 0.00000 0.00000
|
||
|
17 11PX 0.00000 3.26577 0.00000 0.00000 0.00000
|
||
|
18 11PY 3.26577 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 3.26918 0.00000 0.00000
|
||
|
20 12PX 0.00000 -1.81909 0.00000 0.00000 0.00000
|
||
|
21 12PY -1.81909 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 -1.81909 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.54711 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.54711 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.54615 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 -0.00305 0.00000 0.00000
|
||
|
47 18F+1 0.00000 -0.00264 0.00000 0.00000 0.00000
|
||
|
48 18F-1 -0.00264 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 -0.00136 0.00000 0.00000
|
||
|
54 19F+1 0.00000 -0.00083 0.00000 0.00000 0.00000
|
||
|
55 19F-1 -0.00083 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.01517 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.01225 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.01225 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
86 23H+1 0.00000 -0.00014 0.00000 0.00000 0.00000
|
||
|
87 23H-1 -0.00014 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 1.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 1.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.11134 5.11134 5.11828 5.11828 5.12880
|
||
|
1 1 S 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 18F+3 0.00000 0.00000 -0.63880 0.00000 0.19639
|
||
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52 18F-3 0.00000 0.00000 0.00000 -0.63880 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 19F+3 0.00000 0.00000 1.66573 0.00000 -0.51240
|
||
|
59 19F-3 0.00000 0.00000 0.00000 1.66573 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 20F+3 0.00000 0.00000 -1.64839 0.00000 0.51474
|
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|
66 20F-3 0.00000 0.00000 0.00000 -1.64839 0.00000
|
||
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.29855 0.00000 0.95438
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.29855 0.00000
|
||
|
92 23H+4 1.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 1.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.12880 5.13926 5.13926 5.14698 5.14698
|
||
|
1 1 S 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00039
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00039 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.00092
|
||
|
12 9PY 0.00000 0.00000 0.00000 -0.00092 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.00362
|
||
|
15 10PY 0.00000 0.00000 0.00000 -0.00362 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00298
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00298 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 -0.00112
|
||
|
21 12PY 0.00000 0.00000 0.00000 -0.00112 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00017
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00017 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.11367
|
||
|
48 18F-1 0.00000 0.00000 0.00000 -0.11367 0.00000
|
||
|
49 18F+2 0.00000 0.00000 -0.16907 0.00000 0.00000
|
||
|
50 18F-2 0.00000 -0.16907 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.19639 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.29631
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.29631 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.44085 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.44085 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 -0.51240 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.28084
|
||
|
62 20F-1 0.00000 0.00000 0.00000 -0.28084 0.00000
|
||
|
63 20F+2 0.00000 0.00000 -0.42639 0.00000 0.00000
|
||
|
64 20F-2 0.00000 -0.42639 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.51474 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.98678
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.98678 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.96919 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.96919 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.95438 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.14816 5.14816 5.14945 5.16455 5.16455
|
||
|
1 1 S 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00227
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00227 0.00000
|
||
|
10 8PZ 0.00041 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.00526
|
||
|
12 9PY 0.00000 0.00000 0.00000 -0.00526 0.00000
|
||
|
13 9PZ -0.00099 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.02083
|
||
|
15 10PY 0.00000 0.00000 0.00000 -0.02083 0.00000
|
||
|
16 10PZ -0.00410 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.01681
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.01681 0.00000
|
||
|
19 11PZ 0.00355 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 -0.00590
|
||
|
21 12PY 0.00000 0.00000 0.00000 -0.00590 0.00000
|
||
|
22 12PZ -0.00120 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00091
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00091 0.00000
|
||
|
25 13PZ 0.00025 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 -0.10465 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.65687
|
||
|
48 18F-1 0.00000 0.00000 0.00000 -0.65687 0.00000
|
||
|
49 18F+2 0.00000 -0.64548 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 -0.64548 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.27273 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 1.71570
|
||
|
55 19F-1 0.00000 0.00000 0.00000 1.71570 0.00000
|
||
|
56 19F+2 0.00000 1.68500 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 1.68500 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 -0.25675 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 -1.70357
|
||
|
62 20F-1 0.00000 0.00000 0.00000 -1.70357 0.00000
|
||
|
63 20F+2 0.00000 -1.67325 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 -1.67325 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.98897 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.16175
|
||
|
87 23H-1 0.00000 0.00000 0.00000 -0.16175 0.00000
|
||
|
88 23H+2 0.00000 -0.24619 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 -0.24619 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
V V V (T2G)--V V
|
||
|
Eigenvalues -- 5.17010 5.45869 5.75001 5.75001 5.77586
|
||
|
1 1 S 1S 0.00000 0.29129 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00180 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 3.55691 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 7.47698 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -7.08119 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 3.97809 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 -1.09969 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00270 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ -0.00625 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PZ -0.02569 0.00000 0.00000 0.00000 0.00000
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17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PZ 0.02151 0.00000 0.00000 0.00000 0.00000
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20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12PZ -0.00693 0.00000 0.00000 0.00000 0.00000
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23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
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25 13PZ 0.00136 0.00000 0.00000 0.00000 0.00000
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26 14D 0 0.00000 0.00783 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 -0.01704 0.00000 0.00000 0.00000
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|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.01469 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 -0.00304 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 -0.65817 0.00000 0.00000 0.00000 0.00000
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47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 1.71938 0.00000 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 20F 0 -1.70730 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00007 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.64668
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|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 21G+4 0.00000 0.00000 0.00000 -0.64729 0.00000
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||
|
75 21G-4 0.00000 0.00000 -0.64729 0.00000 0.00000
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||
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76 22G 0 0.00000 -0.00016 0.00000 0.00000 0.00000
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||
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 1.26742
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||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
83 22G+4 0.00000 0.00000 0.00000 1.26753 0.00000
|
||
|
84 22G-4 0.00000 0.00000 1.26753 0.00000 0.00000
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||
|
85 23H 0 -0.14775 0.00000 0.00000 0.00000 0.00000
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||
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
V V (T2G)--V V V
|
||
|
Eigenvalues -- 5.77586 5.79414 5.79414 5.80506 5.80506
|
||
|
1 1 S 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00451
|
||
|
28 14D-1 0.00000 0.00000 0.00000 -0.00451 0.00000
|
||
|
29 14D+2 0.00000 0.00000 -0.00320 0.00000 0.00000
|
||
|
30 14D-2 0.00000 -0.00320 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00855
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00855 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00609 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00609 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.00485
|
||
|
38 16D-1 0.00000 0.00000 0.00000 -0.00485 0.00000
|
||
|
39 16D+2 0.00000 0.00000 -0.00346 0.00000 0.00000
|
||
|
40 16D-2 0.00000 -0.00346 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00644
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00644 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00459 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00459 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 -0.64598
|
||
|
69 21G-1 0.00000 0.00000 0.00000 -0.64598 0.00000
|
||
|
70 21G+2 0.00000 0.00000 -0.64624 0.00000 0.00000
|
||
|
71 21G-2 0.00000 -0.64624 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 -0.64668 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 1.26728
|
||
|
78 22G-1 0.00000 0.00000 0.00000 1.26728 0.00000
|
||
|
79 22G+2 0.00000 0.00000 1.26734 0.00000 0.00000
|
||
|
80 22G-2 0.00000 1.26734 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 1.26742 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
(T2G)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 5.80869 9.01620 9.01620 9.04185 9.04185
|
||
|
1 1 S 1S 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00051 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00107 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -0.00103 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00059 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S -0.00017 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 -0.00493 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.35772
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.35772 0.00000
|
||
|
29 14D+2 0.00000 0.35775 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.35775 0.00000 0.00000
|
||
|
31 15D 0 0.00935 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -1.07819
|
||
|
33 15D-1 0.00000 0.00000 0.00000 -1.07819 0.00000
|
||
|
34 15D+2 0.00000 -1.07732 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 -1.07732 0.00000 0.00000
|
||
|
36 16D 0 -0.00529 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 1.88298
|
||
|
38 16D-1 0.00000 0.00000 0.00000 1.88298 0.00000
|
||
|
39 16D+2 0.00000 1.88177 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 1.88177 0.00000 0.00000
|
||
|
41 17D 0 0.00704 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 -1.59357
|
||
|
43 17D-1 0.00000 0.00000 0.00000 -1.59357 0.00000
|
||
|
44 17D+2 0.00000 -1.59372 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 -1.59372 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 -0.64589 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 -0.00287
|
||
|
69 21G-1 0.00000 0.00000 0.00000 -0.00287 0.00000
|
||
|
70 21G+2 0.00000 -0.00204 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 -0.00204 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 1.26726 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00452
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00452 0.00000
|
||
|
79 22G+2 0.00000 0.00322 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00322 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
(EG)--V (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
||
|
Eigenvalues -- 9.05029 24.20350 24.20350 24.22487 54.98264
|
||
|
1 1 S 1S -0.00090 0.00000 0.00000 0.00000 1.78041
|
||
|
2 2S -0.00234 0.00000 0.00000 0.00000 6.44112
|
||
|
3 3S -0.01120 0.00000 0.00000 0.00000 13.09733
|
||
|
4 4S -0.02287 0.00000 0.00000 0.00000 10.66345
|
||
|
5 5S 0.02760 0.00000 0.00000 0.00000 -6.40845
|
||
|
6 6S -0.01922 0.00000 0.00000 0.00000 3.16895
|
||
|
7 7S 0.00562 0.00000 0.00000 0.00000 -0.86831
|
||
|
8 8PX 0.00000 2.22561 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 2.22561 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 2.22532 0.00000
|
||
|
11 9PX 0.00000 2.93019 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 2.93019 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 2.93095 0.00000
|
||
|
14 10PX 0.00000 2.18999 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 2.18999 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 2.19139 0.00000
|
||
|
17 11PX 0.00000 -1.60171 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 -1.60171 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 -1.60268 0.00000
|
||
|
20 12PX 0.00000 0.78219 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.78219 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.78245 0.00000
|
||
|
23 13PX 0.00000 -0.23741 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 -0.23741 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 -0.23741 0.00000
|
||
|
26 14D 0 0.35770 0.00000 0.00000 0.00000 0.00028
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -1.07848 0.00000 0.00000 0.00000 -0.00067
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 1.88336 0.00000 0.00000 0.00000 0.00078
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 -1.59351 0.00000 0.00000 0.00000 -0.00044
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00041 0.00000
|
||
|
47 18F+1 0.00000 0.00034 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00034 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 -0.00097 0.00000
|
||
|
54 19F+1 0.00000 -0.00080 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 -0.00080 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00081 0.00000
|
||
|
61 20F+1 0.00000 0.00067 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00067 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 -0.00314 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00495 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 S 1S 1.08193
|
||
|
2 2S -0.10413 0.12905
|
||
|
3 3S 0.18549 -0.23596 0.46227
|
||
|
4 4S -0.05486 0.06872 -0.14001 0.04329
|
||
|
5 5S 0.03202 -0.04403 0.15165 -0.05661 0.17933
|
||
|
6 6S 0.04908 -0.06759 0.22616 -0.08381 0.25991
|
||
|
7 7S 0.01605 -0.02203 0.07376 -0.02734 0.08483
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00052 -0.00071 0.00242 -0.00090 0.00281
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -0.00014 0.00019 -0.00051 0.00018 -0.00045
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00016 -0.00023 0.00060 -0.00021 0.00050
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00026 -0.00032 0.00055 -0.00015 0.00003
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.37683
|
||
|
7 7S 0.12299 0.04014
|
||
|
8 8PX 0.00000 0.00000 0.13067
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.13067
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.13130
|
||
|
11 9PX 0.00000 0.00000 -0.24372 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 -0.24372 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.24384
|
||
|
14 10PX 0.00000 0.00000 0.01805 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.01805 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.01694
|
||
|
17 11PX 0.00000 0.00000 -0.03764 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 -0.03764 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.03379
|
||
|
20 12PX 0.00000 0.00000 -0.04267 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 -0.04267 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.04003
|
||
|
23 13PX 0.00000 0.00000 -0.01438 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 -0.01438 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.01872
|
||
|
26 14D 0 0.00407 0.00133 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -0.00065 -0.00021 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00072 0.00024 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00005 0.00002 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00046
|
||
|
47 18F+1 0.00000 0.00000 0.00082 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00082 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00053
|
||
|
54 19F+1 0.00000 0.00000 0.00081 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00081 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.00015
|
||
|
61 20F+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
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94 23H+5 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 S 1S 1.08193
|
||
|
2 2S -0.10413 0.12905
|
||
|
3 3S 0.18549 -0.23596 0.46227
|
||
|
4 4S -0.05486 0.06872 -0.14001 0.04329
|
||
|
5 5S 0.03202 -0.04403 0.15165 -0.05661 0.17933
|
||
|
6 6S 0.04908 -0.06759 0.22616 -0.08381 0.25991
|
||
|
7 7S 0.01605 -0.02203 0.07376 -0.02734 0.08483
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00052 -0.00071 0.00242 -0.00090 0.00281
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -0.00014 0.00019 -0.00051 0.00018 -0.00045
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00016 -0.00023 0.00060 -0.00021 0.00050
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00026 -0.00032 0.00055 -0.00015 0.00003
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.37683
|
||
|
7 7S 0.12299 0.04014
|
||
|
8 8PX 0.00000 0.00000 0.12248
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.12248
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.13130
|
||
|
11 9PX 0.00000 0.00000 -0.22618 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 -0.22618 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.24384
|
||
|
14 10PX 0.00000 0.00000 0.02766 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.02766 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.01694
|
||
|
17 11PX 0.00000 0.00000 0.00052 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00052 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.03379
|
||
|
20 12PX 0.00000 0.00000 0.00049 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00049 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.04003
|
||
|
23 13PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.01872
|
||
|
26 14D 0 0.00407 0.00133 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -0.00065 -0.00021 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00072 0.00024 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00005 0.00002 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00046
|
||
|
47 18F+1 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00053
|
||
|
54 19F+1 0.00000 0.00000 0.00019 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00019 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.00015
|
||
|
61 20F+1 0.00000 0.00000 -0.00025 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 -0.00025 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 -0.00002 -0.00001 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 9PX 0.41767
|
||
|
12 9PY 0.00000 0.41767
|
||
|
13 9PZ 0.00000 0.00000 0.45352
|
||
|
14 10PX -0.05107 0.00000 0.00000 0.00625
|
||
|
15 10PY 0.00000 -0.05107 0.00000 0.00000 0.00625
|
||
|
16 10PZ 0.00000 0.00000 -0.02825 0.00000 0.00000
|
||
|
17 11PX -0.00097 0.00000 0.00000 0.00012 0.00000
|
||
|
18 11PY 0.00000 -0.00097 0.00000 0.00000 0.00012
|
||
|
19 11PZ 0.00000 0.00000 0.07261 0.00000 0.00000
|
||
|
20 12PX -0.00090 0.00000 0.00000 0.00011 0.00000
|
||
|
21 12PY 0.00000 -0.00090 0.00000 0.00000 0.00011
|
||
|
22 12PZ 0.00000 0.00000 0.08577 0.00000 0.00000
|
||
|
23 13PX 0.00015 0.00000 0.00000 -0.00002 0.00000
|
||
|
24 13PY 0.00000 0.00015 0.00000 0.00000 -0.00002
|
||
|
25 13PZ 0.00000 0.00000 0.04007 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 -0.00101 0.00000 0.00000
|
||
|
47 18F+1 0.00013 0.00000 0.00000 -0.00002 0.00000
|
||
|
48 18F-1 0.00000 0.00013 0.00000 0.00000 -0.00002
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 -0.00106 0.00000 0.00000
|
||
|
54 19F+1 -0.00035 0.00000 0.00000 0.00004 0.00000
|
||
|
55 19F-1 0.00000 -0.00035 0.00000 0.00000 0.00004
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00023 0.00000 0.00000
|
||
|
61 20F+1 0.00045 0.00000 0.00000 -0.00006 0.00000
|
||
|
62 20F-1 0.00000 0.00045 0.00000 0.00000 -0.00006
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 20F+1 0.00000
|
||
|
62 20F-1 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 20F-3 0.00000
|
||
|
67 21G 0 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 21G-2 0.00000
|
||
|
72 21G+3 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 22G 0 0.00000
|
||
|
77 22G+1 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 22G+3 0.00000
|
||
|
82 22G-3 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 23H+1 0.00000
|
||
|
87 23H-1 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 23H-3 0.00000
|
||
|
92 23H+4 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 S 1S 2.16387
|
||
|
2 2S -0.03350 0.25810
|
||
|
3 3S -0.12316 0.43526 0.92455
|
||
|
4 4S -0.02107 0.09867 0.25014 0.08657
|
||
|
5 5S 0.00672 -0.04028 -0.19304 -0.09911 0.35866
|
||
|
6 6S 0.00568 -0.03654 -0.18077 -0.10455 0.46040
|
||
|
7 7S 0.00099 -0.00657 -0.03359 -0.02085 0.10635
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.75367
|
||
|
7 7S 0.21593 0.08028
|
||
|
8 8PX 0.00000 0.00000 0.25315
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.25315
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.26259
|
||
|
11 9PX 0.00000 0.00000 0.38626 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.38626 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.40088
|
||
|
14 10PX 0.00000 0.00000 0.01306 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.01306 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00968
|
||
|
17 11PX 0.00000 0.00000 -0.00452 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 -0.00452 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00824
|
||
|
20 12PX 0.00000 0.00000 -0.00187 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 -0.00187 0.00000
|
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|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 22G+3 0.00000
|
||
|
82 22G-3 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 23H+1 0.00000
|
||
|
87 23H-1 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 23H-3 0.00000
|
||
|
92 23H+4 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 S 1S 1.99952 0.99976 0.99976 0.00000
|
||
|
2 2S 0.67513 0.33757 0.33757 0.00000
|
||
|
3 3S 1.07938 0.53969 0.53969 0.00000
|
||
|
4 4S 0.18981 0.09491 0.09491 0.00000
|
||
|
5 5S 0.59970 0.29985 0.29985 0.00000
|
||
|
6 6S 1.11382 0.55691 0.55691 0.00000
|
||
|
7 7S 0.34254 0.17127 0.17127 0.00000
|
||
|
8 8PX 0.64587 0.32948 0.31638 0.01310
|
||
|
9 8PY 0.64587 0.32948 0.31638 0.01310
|
||
|
10 8PZ 0.66081 0.33041 0.33041 0.00000
|
||
|
11 9PX 1.27092 0.63458 0.63634 -0.00175
|
||
|
12 9PY 1.27092 0.63458 0.63634 -0.00175
|
||
|
13 9PZ 1.26912 0.63456 0.63456 0.00000
|
||
|
14 10PX 0.15007 0.10346 0.04661 0.05685
|
||
|
15 10PY 0.15007 0.10346 0.04661 0.05685
|
||
|
16 10PZ 0.20381 0.10191 0.10191 0.00000
|
||
|
17 11PX 0.36908 0.36860 0.00048 0.36812
|
||
|
18 11PY 0.36908 0.36860 0.00048 0.36812
|
||
|
19 11PZ 0.67921 0.33960 0.33960 0.00000
|
||
|
20 12PX 0.45242 0.45223 0.00019 0.45203
|
||
|
21 12PY 0.45242 0.45223 0.00019 0.45203
|
||
|
22 12PZ 0.87391 0.43696 0.43696 0.00000
|
||
|
23 13PX 0.11132 0.11134 -0.00001 0.11135
|
||
|
24 13PY 0.11132 0.11134 -0.00001 0.11135
|
||
|
25 13PZ 0.31294 0.15647 0.15647 0.00000
|
||
|
26 14D 0 0.00008 0.00004 0.00004 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -0.00001 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00001 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00011 0.00006 0.00006 0.00000
|
||
|
47 18F+1 0.00016 0.00016 0.00000 0.00016
|
||
|
48 18F-1 0.00016 0.00016 0.00000 0.00016
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00006 0.00003 0.00003 0.00000
|
||
|
54 19F+1 0.00011 0.00011 0.00000 0.00011
|
||
|
55 19F-1 0.00011 0.00011 0.00000 0.00011
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00002 0.00001 0.00001 0.00000
|
||
|
61 20F+1 0.00004 0.00004 0.00000 0.00004
|
||
|
62 20F-1 0.00004 0.00004 0.00000 0.00004
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
85 23H 0 0.00000 0.00000 0.00000 0.00000
|
||
|
86 23H+1 0.00000 0.00000 0.00000 0.00000
|
||
|
87 23H-1 0.00000 0.00000 0.00000 0.00000
|
||
|
88 23H+2 0.00000 0.00000 0.00000 0.00000
|
||
|
89 23H-2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 23H+3 0.00000 0.00000 0.00000 0.00000
|
||
|
91 23H-3 0.00000 0.00000 0.00000 0.00000
|
||
|
92 23H+4 0.00000 0.00000 0.00000 0.00000
|
||
|
93 23H-4 0.00000 0.00000 0.00000 0.00000
|
||
|
94 23H+5 0.00000 0.00000 0.00000 0.00000
|
||
|
95 23H-5 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1
|
||
|
1 S 16.000000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1
|
||
|
1 S 2.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 S 0.000000 2.000000
|
||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 S 0.000000 2.000000
|
||
|
Electronic spatial extent (au): <R**2>= 29.1752
|
||
|
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= -12.1305 YY= -12.1305 ZZ= -14.9807
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.9500 YY= 0.9500 ZZ= -1.9001
|
||
|
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= -15.1116 YYYY= -15.1116 ZZZZ= -22.7668 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -5.0372 XXZZ= -6.3142 YYZZ= -6.3142
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-9.468930007377D+02 KE= 3.975075586198D+02
|
||
|
Symmetry AG KE= 2.847446573534D+02
|
||
|
Symmetry B1G KE=-2.759116952449D-54
|
||
|
Symmetry B2G KE= 4.833229291294D-37
|
||
|
Symmetry B3G KE= 4.833229291294D-37
|
||
|
Symmetry AU KE= 5.345253468315D-36
|
||
|
Symmetry B1U KE= 3.877585026939D+01
|
||
|
Symmetry B2U KE= 3.699352549853D+01
|
||
|
Symmetry B3U KE= 3.699352549853D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -92.012745 121.182299
|
||
|
2 (A1G)--O -9.013086 18.722506
|
||
|
3 (T1U)--O -6.704751 17.642557
|
||
|
4 (T1U)--O -6.704751 17.570043
|
||
|
5 (T1U)--O -6.685324 17.570043
|
||
|
6 (A1G)--O -0.984962 2.467524
|
||
|
7 O -0.480673 1.745368
|
||
|
8 O -0.480673 1.853439
|
||
|
9 O -0.423328 1.853439
|
||
|
10 V 0.232914 0.605310
|
||
|
11 V 0.232914 0.605310
|
||
|
12 V 0.246215 0.678188
|
||
|
13 V 0.251294 0.944597
|
||
|
14 V 0.369955 0.841725
|
||
|
15 V 0.369955 0.841725
|
||
|
16 V 0.400022 0.839799
|
||
|
17 V 0.400022 0.839799
|
||
|
18 V 0.407291 0.840393
|
||
|
19 V 0.888792 1.025024
|
||
|
20 V 0.888792 1.025024
|
||
|
21 (A2U)--V 0.906739 1.024400
|
||
|
22 V 0.906739 1.024400
|
||
|
23 V 0.916794 1.028332
|
||
|
24 V 0.916794 1.028332
|
||
|
25 V 0.920057 1.028287
|
||
|
26 V 1.094332 2.778340
|
||
|
27 V 1.094332 2.778340
|
||
|
28 V 1.133344 2.816721
|
||
|
29 V 1.174802 2.450644
|
||
|
30 (T2G)--V 1.174802 2.450644
|
||
|
31 (T2G)--V 1.208473 2.454699
|
||
|
32 (T2G)--V 1.208473 2.454699
|
||
|
33 V 1.218573 2.455358
|
||
|
34 V 1.420409 3.616879
|
||
|
35 V 2.165003 2.402812
|
||
|
36 V 2.165003 2.402812
|
||
|
37 V 2.185729 2.402623
|
||
|
38 V 2.185729 2.402623
|
||
|
39 V 2.200314 2.402639
|
||
|
40 V 2.200314 2.402639
|
||
|
41 V 2.208990 2.402697
|
||
|
42 V 2.208990 2.402697
|
||
|
43 V 2.211872 2.402723
|
||
|
44 V 2.299201 2.851195
|
||
|
45 V 2.299201 2.851195
|
||
|
46 V 2.328242 2.851539
|
||
|
47 V 2.328242 2.851539
|
||
|
48 V 2.345172 2.852829
|
||
|
49 V 2.345172 2.852829
|
||
|
50 V 2.350666 2.853057
|
||
|
51 V 3.390745 6.032801
|
||
|
52 V 3.390745 6.032801
|
||
|
53 V 3.422049 6.035492
|
||
|
54 V 3.422049 6.035492
|
||
|
55 V 3.432206 6.036702
|
||
|
56 V 3.775672 9.882848
|
||
|
57 V 3.775672 9.882848
|
||
|
58 V 3.818241 9.840485
|
||
|
59 V 5.089364 5.668000
|
||
|
60 V 5.089364 5.668000
|
||
|
61 V 5.111342 5.668000
|
||
|
62 V 5.111342 5.668000
|
||
|
63 V 5.118285 6.655576
|
||
|
64 V 5.118285 6.655576
|
||
|
65 V 5.128803 5.766287
|
||
|
66 V 5.128803 5.766287
|
||
|
67 V 5.139257 5.731691
|
||
|
68 V 5.139257 5.731691
|
||
|
69 V 5.146976 5.694592
|
||
|
70 V 5.146976 5.694592
|
||
|
71 V 5.148159 5.689910
|
||
|
72 V 5.148159 6.690452
|
||
|
73 V 5.149453 6.690452
|
||
|
74 V 5.164553 6.728068
|
||
|
75 V 5.164553 6.728068
|
||
|
76 V 5.170101 6.732941
|
||
|
77 V 5.458687 17.695823
|
||
|
78 V 5.750012 6.883890
|
||
|
79 (T2G)--V 5.750012 6.883890
|
||
|
80 V 5.775858 6.884079
|
||
|
81 V 5.775858 6.884079
|
||
|
82 V 5.794145 6.884240
|
||
|
83 (T2G)--V 5.794145 6.884240
|
||
|
84 V 5.805058 6.884347
|
||
|
85 V 5.805058 6.884347
|
||
|
86 (T2G)--V 5.808686 6.884384
|
||
|
87 (EG)--V 9.016199 14.989140
|
||
|
88 (T2G)--V 9.016199 14.989140
|
||
|
89 (T2G)--V 9.041854 14.984156
|
||
|
90 (T2G)--V 9.041854 14.984156
|
||
|
91 (EG)--V 9.050294 14.982477
|
||
|
92 (T1U)--V 24.203503 68.582528
|
||
|
93 (T1U)--V 24.203503 68.582528
|
||
|
94 (T1U)--V 24.224869 68.548815
|
||
|
95 (A1G)--V 54.982645 88.534288
|
||
|
Total kinetic energy from orbitals= 4.012144361373D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 1.985228 1.985228 -3.970455
|
||
|
--------------------------------------------------------
|
||
|
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 -3.9705 -162.785 -58.086 -54.299 0.0000 0.0000 1.0000
|
||
|
1 S(33) Bbb 1.9852 81.393 29.043 27.150 0.0000 1.0000 0.0000
|
||
|
Bcc 1.9852 81.393 29.043 27.150 1.0000 0.0000 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Tue Apr 9 18:23:33 2019, MaxMem= 13421772800 cpu: 13.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-1\SP\ROCCSD(T)-FC\CC-pV5Z\S1(3)\LOOS\09-Apr-2019\0\
|
||
|
\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,3\S\\Version=ES64L-G09Re
|
||
|
vD.01\HF=-397.5071073\MP2=-397.6468622\MP3=-397.6644528\PUHF=-397.5071
|
||
|
073\PMP2-0=-397.6468622\MP4SDQ=-397.6652369\CCSD=-397.6649392\CCSD(T)=
|
||
|
-397.6712335\RMSD=4.063e-10\PG=OH [O(S1)]\\@
|
||
|
|
||
|
|
||
|
A FOOL CAN ASK MORE QUESTIONS THAN
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A WISE MAN CAN ANSWER.
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Job cpu time: 0 days 2 hours 53 minutes 19.1 seconds.
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File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 2 Scr= 1
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Normal termination of Gaussian 09 at Tue Apr 9 18:23:33 2019.
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