2745 lines
173 KiB
Plaintext
2745 lines
173 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/42184/Gau-45376.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 45377.
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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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29-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
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-------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Mar 29 16:55:02 2019, MaxMem= 0 cpu: 0.0
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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 Fri Mar 29 16:55:02 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 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 Fri Mar 29 16:55:02 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 14 primitive shells out of 67 were deleted.
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AO basis set (Overlap normalization):
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Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.7278000000D+06 0.2359232536D-04
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0.1090000000D+06 0.1834208777D-03
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0.2480000000D+05 0.9639684486D-03
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0.7014000000D+04 0.4064016559D-02
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0.2278000000D+04 0.1469206641D-01
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0.8147000000D+03 0.4648841030D-01
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0.3134000000D+03 0.1254345398D+00
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0.1277000000D+03 0.2681680024D+00
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0.5448000000D+02 0.3840252350D+00
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0.2385000000D+02 0.2642471702D+00
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0.9428000000D+01 0.4523843406D-01
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Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2278000000D+04 -0.7348091724D-04
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0.8147000000D+03 -0.8105353958D-03
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0.3134000000D+03 -0.6238046038D-02
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0.1277000000D+03 -0.3405802408D-01
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0.5448000000D+02 -0.1289223207D+00
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0.2385000000D+02 -0.2039321135D+00
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0.9428000000D+01 0.2986924561D+00
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0.4290000000D+01 0.8895985323D+00
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Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2278000000D+04 0.1143530540D-04
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0.8147000000D+03 -0.3176882150D-04
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0.1277000000D+03 -0.9442977432D-03
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0.5448000000D+02 -0.3515610549D-03
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0.2385000000D+02 -0.3290760477D-03
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0.9428000000D+01 0.1287512056D-02
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0.4290000000D+01 -0.2566139864D+00
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0.1909000000D+01 -0.7658621054D+00
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Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.6270000000D+00 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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0.2873000000D+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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0.1172000000D+00 0.1000000000D+01
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Atom S1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.1546000000D+04 0.4554107473D-03
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0.3664000000D+03 0.3866109169D-02
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0.1184000000D+03 0.2063926917D-01
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0.4453000000D+02 0.7739488471D-01
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0.1838000000D+02 0.2136928976D+00
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0.7965000000D+01 0.3825741159D+00
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0.3541000000D+01 0.4610569675D+00
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Atom S1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.1546000000D+04 -0.3009198936D-04
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0.1184000000D+03 -0.2693840765D-02
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0.4453000000D+02 -0.1158360920D-01
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0.1838000000D+02 -0.9550844170D-01
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0.7965000000D+01 -0.1829449776D+00
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0.3541000000D+01 -0.6013937547D+00
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0.1591000000D+01 0.1435924219D+01
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Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.6205000000D+00 0.1000000000D+01
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Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.2420000000D+00 0.1000000000D+01
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Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.9014000000D-01 0.1000000000D+01
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Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.2030000000D+00 0.1000000000D+01
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Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.5040000000D+00 0.1000000000D+01
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Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.1250000000D+01 0.1000000000D+01
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Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
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0.3350000000D+00 0.1000000000D+01
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Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
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0.8690000000D+00 0.1000000000D+01
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Atom S1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000
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0.6830000000D+00 0.1000000000D+01
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There are 21 symmetry adapted cartesian basis functions of AG symmetry.
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There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 15 symmetry adapted basis functions of AG symmetry.
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There are 5 symmetry adapted basis functions of B1G symmetry.
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There are 5 symmetry adapted basis functions of B2G symmetry.
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There are 5 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 9 symmetry adapted basis functions of B1U symmetry.
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There are 9 symmetry adapted basis functions of B2U symmetry.
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There are 9 symmetry adapted basis functions of B3U symmetry.
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59 basis functions, 134 primitive gaussians, 74 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 Fri Mar 29 16:55:02 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 59 RedAO= T EigKep= 2.33D-02 NBF= 15 5 5 5 2 9 9 9
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NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9
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Leave Link 302 at Fri Mar 29 16:55:02 2019, MaxMem= 33554432 cpu: 0.2
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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 Fri Mar 29 16:55:03 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 9.01D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -397.012710989545
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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) (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A)
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(?A) (?A) (?A) (A2U) (T1U) (T1U) (T1U) (A1G) (A1G)
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(EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G)
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(T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (A2U)
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(?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
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Leave Link 401 at Fri Mar 29 16:55:04 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6166215.
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IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763
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LenX= 33102763 LenY= 33096846
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -397.488032778852
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DIIS: error= 9.54D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -397.488032778852 IErMin= 1 ErrMin= 9.54D-02
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ErrMax= 9.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01
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IDIUse=3 WtCom= 4.55D-02 WtEn= 9.54D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.458 Goal= None Shift= 0.000
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||
|
GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=2.14D-03 MaxDP=5.88D-02 OVMax= 5.93D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.506011232872 Delta-E= -0.017978454019 Rises=F Damp=F
|
||
|
DIIS: error= 6.68D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -397.506011232872 IErMin= 2 ErrMin= 6.68D-03
|
||
|
ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.29D-01
|
||
|
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02
|
||
|
Coeff-Com: 0.472D-01 0.953D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.440D-01 0.956D+00
|
||
|
Gap= 0.443 Goal= None Shift= 0.000
|
||
|
RMSDP=6.49D-04 MaxDP=1.79D-02 DE=-1.80D-02 OVMax= 1.73D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.506572794030 Delta-E= -0.000561561159 Rises=F Damp=F
|
||
|
DIIS: error= 1.70D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -397.506572794030 IErMin= 3 ErrMin= 1.70D-03
|
||
|
ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-05 BMatP= 1.35D-03
|
||
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02
|
||
|
Coeff-Com: -0.505D-02 0.158D+00 0.847D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.497D-02 0.156D+00 0.849D+00
|
||
|
Gap= 0.448 Goal= None Shift= 0.000
|
||
|
RMSDP=1.96D-04 MaxDP=5.55D-03 DE=-5.62D-04 OVMax= 6.34D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.506629516324 Delta-E= -0.000056722293 Rises=F Damp=F
|
||
|
DIIS: error= 1.86D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -397.506629516324 IErMin= 4 ErrMin= 1.86D-04
|
||
|
ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 7.56D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
|
||
|
Coeff-Com: -0.812D-03-0.927D-02 0.728D-01 0.937D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.811D-03-0.925D-02 0.727D-01 0.937D+00
|
||
|
Gap= 0.447 Goal= None Shift= 0.000
|
||
|
RMSDP=2.96D-05 MaxDP=9.82D-04 DE=-5.67D-05 OVMax= 6.88D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.506630685437 Delta-E= -0.000001169113 Rises=F Damp=F
|
||
|
DIIS: error= 2.47D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -397.506630685437 IErMin= 5 ErrMin= 2.47D-05
|
||
|
ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.04D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.247D-03-0.105D-02-0.281D-01-0.859D-01 0.111D+01
|
||
|
Coeff: 0.247D-03-0.105D-02-0.281D-01-0.859D-01 0.111D+01
|
||
|
Gap= 0.447 Goal= None Shift= 0.000
|
||
|
RMSDP=3.24D-06 MaxDP=6.96D-05 DE=-1.17D-06 OVMax= 1.15D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.506630708044 Delta-E= -0.000000022607 Rises=F Damp=F
|
||
|
DIIS: error= 3.41D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -397.506630708044 IErMin= 6 ErrMin= 3.41D-06
|
||
|
ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.58D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.117D-04 0.342D-03 0.154D-02-0.971D-02-0.135D+00 0.114D+01
|
||
|
Coeff: -0.117D-04 0.342D-03 0.154D-02-0.971D-02-0.135D+00 0.114D+01
|
||
|
Gap= 0.447 Goal= None Shift= 0.000
|
||
|
RMSDP=5.29D-07 MaxDP=1.24D-05 DE=-2.26D-08 OVMax= 1.76D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.506630708577 Delta-E= -0.000000000533 Rises=F Damp=F
|
||
|
DIIS: error= 5.55D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -397.506630708577 IErMin= 7 ErrMin= 5.55D-07
|
||
|
ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-12 BMatP= 2.45D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.331D-06-0.805D-04-0.945D-05 0.477D-02 0.116D-01-0.290D+00
|
||
|
Coeff-Com: 0.127D+01
|
||
|
Coeff: -0.331D-06-0.805D-04-0.945D-05 0.477D-02 0.116D-01-0.290D+00
|
||
|
Coeff: 0.127D+01
|
||
|
Gap= 0.447 Goal= None Shift= 0.000
|
||
|
RMSDP=1.24D-07 MaxDP=3.58D-06 DE=-5.33D-10 OVMax= 3.15D-06
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -397.506630708594 Delta-E= -0.000000000017 Rises=F Damp=F
|
||
|
DIIS: error= 3.50D-08 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -397.506630708594 IErMin= 8 ErrMin= 3.50D-08
|
||
|
ErrMax= 3.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-14 BMatP= 6.99D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.186D-06 0.235D-05-0.273D-04-0.288D-03 0.813D-03 0.611D-02
|
||
|
Coeff-Com: -0.987D-01 0.109D+01
|
||
|
Coeff: 0.186D-06 0.235D-05-0.273D-04-0.288D-03 0.813D-03 0.611D-02
|
||
|
Coeff: -0.987D-01 0.109D+01
|
||
|
Gap= 0.447 Goal= None Shift= 0.000
|
||
|
RMSDP=7.55D-09 MaxDP=1.84D-07 DE=-1.72D-11 OVMax= 1.92D-07
|
||
|
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
SCF Done: E(ROHF) = -397.506630709 A.U. after 8 cycles
|
||
|
NFock= 8 Conv=0.76D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.975078441181D+02 PE=-9.468958899769D+02 EE= 1.518814151502D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
Leave Link 502 at Fri Mar 29 16:55:06 2019, MaxMem= 33554432 cpu: 1.3
|
||
|
(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= 9.01D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+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 1.22D-05
|
||
|
Largest core mixing into a valence orbital is 5.39D-06
|
||
|
Largest valence mixing into a core orbital is 1.28D-05
|
||
|
Largest core mixing into a valence orbital is 5.88D-06
|
||
|
Range of M.O.s used for correlation: 2 59
|
||
|
NBasis= 59 NAE= 9 NBE= 7 NFC= 1 NFV= 0
|
||
|
NROrb= 58 NOA= 8 NOB= 6 NVA= 50 NVB= 52
|
||
|
Singles contribution to E2= -0.3739718571D-02
|
||
|
Leave Link 801 at Fri Mar 29 16:55:08 2019, MaxMem= 33554432 cpu: 1.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 8 LenV= 33189779
|
||
|
LASXX= 88944 LTotXX= 88944 LenRXX= 88944
|
||
|
LTotAB= 96814 MaxLAS= 1287600 LenRXY= 1287600
|
||
|
NonZer= 1405920 LenScr= 2621440 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 3997984
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 8.
|
||
|
(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= 6 LenV= 33189779
|
||
|
LASXX= 68601 LTotXX= 68601 LenRXX= 965700
|
||
|
LTotAB= 54944 MaxLAS= 965700 LenRXY= 54944
|
||
|
NonZer= 1054440 LenScr= 2162688 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 3183332
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 6.
|
||
|
(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 = 0.1128849994D-01 E2= -0.3374439233D-01
|
||
|
alpha-beta T2 = 0.4275410908D-01 E2= -0.1430995082D+00
|
||
|
beta-beta T2 = 0.2160995047D-02 E2= -0.1211023213D-01
|
||
|
ANorm= 0.1028957324D+01
|
||
|
E2 = -0.1926938512D+00 EUMP2 = -0.39769932455982D+03
|
||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
E(PUHF)= -0.39750663071D+03 E(PMP2)= -0.39769932456D+03
|
||
|
Leave Link 804 at Fri Mar 29 16:55:14 2019, MaxMem= 33554432 cpu: 3.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6087891.
|
||
|
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= 1770 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= 140
|
||
|
NAB= 48 NAA= 28 NBB= 15.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 48 NAA= 28 NBB= 15.
|
||
|
MP4(R+Q)= 0.22262043D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 3.2721164D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1884614962
|
||
|
E3= -0.18015665D-01 EROMP3= -0.39771734023D+03
|
||
|
E4(SDQ)= -0.78437430D-03 ROMP4(SDQ)= -0.39771812460D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.18836413 E(Corr)= -397.69499484
|
||
|
NORM(A)= 0.10270087D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 48 NAA= 28 NBB= 15.
|
||
|
Norm of the A-vectors is 1.7009219D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1921990069
|
||
|
DE(Corr)= -0.20594773 E(CORR)= -397.71257844 Delta=-1.76D-02
|
||
|
NORM(A)= 0.10286133D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 48 NAA= 28 NBB= 15.
|
||
|
Norm of the A-vectors is 1.4190183D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2100738531
|
||
|
DE(Corr)= -0.20676361 E(CORR)= -397.71339432 Delta=-8.16D-04
|
||
|
NORM(A)= 0.10376626D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 48 NAA= 28 NBB= 15.
|
||
|
Norm of the A-vectors is 1.3728136D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2104413627
|
||
|
DE(Corr)= -0.21066434 E(CORR)= -397.71729504 Delta=-3.90D-03
|
||
|
NORM(A)= 0.10381241D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 48 NAA= 28 NBB= 15.
|
||
|
Norm of the A-vectors is 4.9371417D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2110207719
|
||
|
DE(Corr)= -0.21088524 E(CORR)= -397.71751595 Delta=-2.21D-04
|
||
|
NORM(A)= 0.10384919D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 48 NAA= 28 NBB= 15.
|
||
|
Norm of the A-vectors is 5.1661948D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2110136710
|
||
|
DE(Corr)= -0.21101654 E(CORR)= -397.71764724 Delta=-1.31D-04
|
||
|
NORM(A)= 0.10384898D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 48 NAA= 28 NBB= 15.
|
||
|
Norm of the A-vectors is 1.5451532D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2110178607
|
||
|
DE(Corr)= -0.21101657 E(CORR)= -397.71764728 Delta=-3.67D-08
|
||
|
NORM(A)= 0.10384920D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 48 NAA= 28 NBB= 15.
|
||
|
Norm of the A-vectors is 4.9203553D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2110169981
|
||
|
DE(Corr)= -0.21101708 E(CORR)= -397.71764778 Delta=-5.04D-07
|
||
|
NORM(A)= 0.10384918D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 48 NAA= 28 NBB= 15.
|
||
|
Norm of the A-vectors is 1.3997193D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2110171285
|
||
|
DE(Corr)= -0.21101710 E(CORR)= -397.71764781 Delta=-2.21D-08
|
||
|
NORM(A)= 0.10384918D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 48 NAA= 28 NBB= 15.
|
||
|
Norm of the A-vectors is 3.4193118D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2110170591
|
||
|
DE(Corr)= -0.21101707 E(CORR)= -397.71764778 Delta= 2.47D-08
|
||
|
NORM(A)= 0.10384918D+01
|
||
|
CI/CC converged in 10 iterations to DelEn= 2.47D-08 Conv= 1.00D-07 ErrA1= 3.42D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 5.18D-02
|
||
|
Time for triples= 338.42 seconds.
|
||
|
T4(CCSD)= -0.69341493D-02
|
||
|
T5(CCSD)= -0.22952974D-04
|
||
|
CCSD(T)= -0.39772460488D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Mar 29 18:17:22 2019, MaxMem= 33554432 cpu: 345.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
||
|
(?A)
|
||
|
Virtual (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C) (?B) (?A)
|
||
|
(?A) (?A) (A2U) (?A) (?A) (?A) (?B) (?C) (?C)
|
||
|
(?C) (?B) (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C)
|
||
|
(?C) (?B) (?C) (?C) (?B) (?B) (?C) (?C) (?C) (?B)
|
||
|
(?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T1U) (T1U)
|
||
|
(T1U) (A1G)
|
||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
Alpha occ. eigenvalues -- -92.01244 -9.01285 -6.70465 -6.70465 -6.68486
|
||
|
Alpha occ. eigenvalues -- -0.98481 -0.48053 -0.48053 -0.42314
|
||
|
Alpha virt. eigenvalues -- 0.28494 0.28494 0.30736 0.31307 0.36919
|
||
|
Alpha virt. eigenvalues -- 0.36919 0.39884 0.39884 0.40643 1.18454
|
||
|
Alpha virt. eigenvalues -- 1.18454 1.20898 1.20898 1.22273 1.22273
|
||
|
Alpha virt. eigenvalues -- 1.22624 1.22624 1.22715 1.26154 1.26154
|
||
|
Alpha virt. eigenvalues -- 1.27256 1.41314 1.41314 1.45589 1.91303
|
||
|
Alpha virt. eigenvalues -- 3.18939 3.18939 3.21515 3.21515 3.23282
|
||
|
Alpha virt. eigenvalues -- 3.23282 3.24332 3.24332 3.24681 3.35570
|
||
|
Alpha virt. eigenvalues -- 3.35570 3.38836 3.38836 3.39946 3.40149
|
||
|
Alpha virt. eigenvalues -- 3.40149 3.43263 3.43263 3.45105 3.45105
|
||
|
Alpha virt. eigenvalues -- 3.45709 5.49611 5.49611 5.53911 16.65200
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -92.01244 -9.01285 -6.70465 -6.70465 -6.68486
|
||
|
1 1 S 1S 1.00034 0.27708 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00509 -0.47240 0.00000 0.00000 0.00000
|
||
|
3 3S -0.00283 0.56391 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00083 -0.03886 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00046 0.00754 0.00000 0.00000 0.00000
|
||
|
6 6S -0.00012 -0.00183 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.97724 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.97655
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.97655 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.11741 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.11985
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.11985 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.01477 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.01500
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.01500 0.00000
|
||
|
16 10PX 0.00000 0.00000 -0.00053 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -0.00016
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.00016 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00018 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00026
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00026 0.00000
|
||
|
22 12D 0 0.00000 -0.00010 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00018 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00043 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 -0.00074 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -0.00062 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 -0.00001 0.00108 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -0.00014 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.00017 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00018 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00022 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00022
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00026 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00032 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.00034 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.00041 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00041
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--O O O O V
|
||
|
Eigenvalues -- -0.98481 -0.48053 -0.48053 -0.42314 0.28494
|
||
|
1 1 S 1S 0.08024 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.15634 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.43484 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.26382 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.66699 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.28828 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 -0.24212 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 -0.25201 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.25201 0.10101
|
||
|
10 8PX 0.00000 0.00815 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00451 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00451 -0.07071
|
||
|
13 9PX 0.00000 0.35158 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.36747 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.36747 0.06847
|
||
|
16 10PX 0.00000 0.50788 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.54215 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.54215 -1.18278
|
||
|
19 11PX 0.00000 0.27797 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.21985 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.21985 1.50821
|
||
|
22 12D 0 -0.00336 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00583 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00061 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -0.00106 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00062 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00108 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00801 0.00046
|
||
|
38 15F+1 0.00000 0.00467 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00327 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 -0.01035 -0.00060
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 -0.00603 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 -0.01267 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00334 -0.00237
|
||
|
45 16F+1 0.00000 0.00168 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00136 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.00431 0.00306
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 -0.00217 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.00528 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.28494 0.30736 0.31307 0.36919 0.36919
|
||
|
1 1 S 1S 0.00000 0.00000 0.03278 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.12941 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.12156 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.58509 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 2.70797 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 -2.31214 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.10996 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.10101 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 -0.07433 0.00000 0.00000 0.00000
|
||
|
11 8PY -0.07071 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.05835 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.06847 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 -1.20863 0.00000 0.00000 0.00000
|
||
|
17 10PY -1.18278 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 1.49871 0.00000 0.00000 0.00000
|
||
|
20 11PY 1.50821 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.03391 0.00000 0.85204
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.98385 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.05873 0.00000 0.49192
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.01165 0.00000 -0.04615
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 -0.05329 0.00000
|
||
|
30 13D+2 0.00000 0.00000 -0.02018 0.00000 -0.02665
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 -0.00288 0.00000 0.14088
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.16267 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00499 0.00000 0.08134
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00065 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00019 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 -0.00084 0.00000 0.00000 0.00000
|
||
|
43 15F-3 -0.00073 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 -0.00294 0.00000 0.00000 0.00000
|
||
|
46 16F-1 -0.00097 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00380 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00375 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 -0.00010 0.00000 0.00265
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00167 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00014 0.00000 -0.00237
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 -0.00443 0.00000
|
||
|
58 17G+4 0.00000 0.00000 -0.00019 0.00000 -0.00313
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.39884 0.39884 0.40643 1.18454 1.18454
|
||
|
1 1 S 1S 0.00000 0.00000 -0.00167 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00792 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.00403 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.04442 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.16155 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.12416 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.49220 0.00000 0.00000
|
||
|
23 12D+1 0.98652 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.85251 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.98652 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.02831 0.00000 0.00000
|
||
|
28 13D+1 -0.05744 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 -0.04903 0.00000 0.00000
|
||
|
31 13D-2 0.00000 -0.05744 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 -0.08205 0.00000 0.00000
|
||
|
33 14D+1 0.16383 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.14212 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.16383 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.83955
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 1.02824 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.65032
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.26549 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.08487
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.10394 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.06574
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 -0.02684 0.00000
|
||
|
51 17G 0 0.00000 0.00000 -0.00269 0.00000 0.00000
|
||
|
52 17G+1 0.00494 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00401 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00233 0.00000 0.00000 0.00000
|
||
|
56 17G+3 -0.00436 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 -0.00531 0.00000 0.00000
|
||
|
59 17G-4 0.00000 -0.00616 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V (A2U)--V V V V
|
||
|
Eigenvalues -- 1.20898 1.20898 1.22273 1.22273 1.22624
|
||
|
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 7PX 0.00000 0.00000 0.00000 0.00000 -0.02364
|
||
|
8 7PY 0.00000 0.00000 -0.02277 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.02277 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.01060
|
||
|
11 8PY 0.00000 0.00000 -0.00942 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.00942 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.10469
|
||
|
14 9PY 0.00000 0.00000 0.09462 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.09462 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.10594
|
||
|
17 10PY 0.00000 0.00000 -0.08817 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.08817 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.04299
|
||
|
20 11PY 0.00000 0.00000 0.03885 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.03885 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -0.65049 0.00000
|
||
|
38 15F+1 0.84011 0.00000 0.00000 0.00000 -0.65049
|
||
|
39 15F-1 0.00000 0.00000 -0.26556 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.83977 0.00000
|
||
|
41 15F-2 0.00000 1.06266 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.65074 0.00000 0.00000 0.00000 0.83977
|
||
|
43 15F-3 0.00000 0.00000 1.02851 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.06716 0.00000
|
||
|
45 16F+1 -0.08588 0.00000 0.00000 0.00000 0.06736
|
||
|
46 16F-1 0.00000 0.00000 0.02742 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.08670 0.00000
|
||
|
48 16F-2 0.00000 -0.10864 0.00000 0.00000 0.00000
|
||
|
49 16F+3 -0.06653 0.00000 0.00000 0.00000 -0.08696
|
||
|
50 16F-3 0.00000 0.00000 -0.10619 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.22624 1.22715 1.26154 1.26154 1.27256
|
||
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00366
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00298
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.01962
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.05518
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.04158
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.87880 0.00000 0.00000 0.00000 0.50641
|
||
|
23 12D+1 0.00000 0.00000 -1.01287 0.00000 0.00000
|
||
|
24 12D-1 0.00000 -1.01476 0.00000 0.00000 0.00000
|
||
|
25 12D+2 -0.50738 0.00000 0.00000 0.00000 -0.87713
|
||
|
26 12D-2 0.00000 0.00000 0.00000 -1.01287 0.00000
|
||
|
27 13D 0 1.09246 0.00000 0.00000 0.00000 -0.63077
|
||
|
28 13D+1 0.00000 0.00000 1.26162 0.00000 0.00000
|
||
|
29 13D-1 0.00000 1.26146 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.63073 0.00000 0.00000 0.00000 1.09253
|
||
|
31 13D-2 0.00000 0.00000 0.00000 1.26162 0.00000
|
||
|
32 14D 0 0.11733 0.00000 0.00000 0.00000 -0.06771
|
||
|
33 14D+1 0.00000 0.00000 0.13555 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.13548 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.06774 0.00000 0.00000 0.00000 0.11728
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.13555 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00340 0.00000 0.00000 0.00000 -0.00352
|
||
|
52 17G+1 0.00000 0.00000 0.00643 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00215 0.00000 0.00000 0.00000
|
||
|
54 17G+2 -0.00304 0.00000 0.00000 0.00000 0.00525
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00303 0.00000
|
||
|
56 17G+3 0.00000 0.00000 -0.00568 0.00000 0.00000
|
||
|
57 17G-3 0.00000 -0.00569 0.00000 0.00000 0.00000
|
||
|
58 17G+4 -0.00403 0.00000 0.00000 0.00000 -0.00694
|
||
|
59 17G-4 0.00000 0.00000 0.00000 -0.00803 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.41314 1.41314 1.45589 1.91303 3.18939
|
||
|
1 1 S 1S 0.00000 0.00000 0.00000 -0.15805 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.04102 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -1.42840 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -4.76320 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 5.05140 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 -1.73163 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.45486 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.45553 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.45553 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.25026 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.25369 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.25369 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 -2.17997 0.00000 0.00000
|
||
|
14 9PY 0.00000 -2.18259 0.00000 0.00000 0.00000
|
||
|
15 9PZ -2.18259 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 2.39593 0.00000 0.00000
|
||
|
17 10PY 0.00000 2.40237 0.00000 0.00000 0.00000
|
||
|
18 10PZ 2.40237 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.91037 0.00000 0.00000
|
||
|
20 11PY 0.00000 -0.91063 0.00000 0.00000 0.00000
|
||
|
21 11PZ -0.91063 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 -0.00808 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.01399 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.01544 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 -0.02675 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 -0.01315 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.02277 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.02373 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.02696 0.00000 0.00000
|
||
|
39 15F-1 0.00000 -0.00969 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.03063 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.03481 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.03752 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00292 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.00373 0.00000 0.00000
|
||
|
46 16F-1 0.00000 -0.00119 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00377 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00482 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00462 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.93541
|
||
|
54 17G+2 0.00000 0.00000 0.00000 -0.00010 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.35355
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00013 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.18939 3.21515 3.21515 3.23282 3.23282
|
||
|
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 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.03167
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.03657 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.01829
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.07696
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 -0.08886 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.04443
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.07728
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.08923 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.04462
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.73951 0.00000 0.00000 0.00000 -0.55811
|
||
|
52 17G+1 0.00000 0.00000 0.66144 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 -0.35298 0.00000
|
||
|
54 17G+2 0.66144 0.00000 0.00000 0.00000 0.49919
|
||
|
55 17G-2 0.00000 0.93541 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.75000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.93390 0.00000
|
||
|
58 17G+4 0.12500 0.00000 0.00000 0.00000 0.66036
|
||
|
59 17G-4 0.00000 0.35355 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.24332 3.24332 3.24681 3.35570 3.35570
|
||
|
1 1 S 1S 0.00000 0.00000 0.00021 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00197 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00660 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.00690 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00226 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.02305 -0.58377 0.00000
|
||
|
23 12D+1 -0.04425 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.67408
|
||
|
25 12D+2 0.00000 0.00000 0.03993 -0.33704 0.00000
|
||
|
26 12D-2 0.00000 0.04425 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.05573 1.47559 0.00000
|
||
|
28 13D+1 0.10712 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 1.70387
|
||
|
30 13D+2 0.00000 0.00000 -0.09653 0.85193 0.00000
|
||
|
31 13D-2 0.00000 -0.10712 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 -0.05715 -1.34287 0.00000
|
||
|
33 14D+1 -0.10925 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -1.55061
|
||
|
35 14D+2 0.00000 0.00000 0.09899 -0.77531 0.00000
|
||
|
36 14D-2 0.00000 0.10925 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.37400 -0.03154 0.00000
|
||
|
52 17G+1 0.74817 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 -0.01995
|
||
|
54 17G+2 0.00000 0.00000 -0.55753 0.02821 0.00000
|
||
|
55 17G-2 0.00000 -0.35269 0.00000 0.00000 0.00000
|
||
|
56 17G+3 -0.65983 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.05278
|
||
|
58 17G+4 0.00000 0.00000 0.73754 0.03732 0.00000
|
||
|
59 17G-4 0.00000 0.93314 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.38836 3.38836 3.39946 3.40149 3.40149
|
||
|
1 1 S 1S 0.00000 0.00000 -0.00248 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.02389 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.07966 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.08377 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 -0.02813 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.33598 0.00000 0.00000
|
||
|
23 12D+1 0.00000 -0.67254 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 -0.58193 0.00000 0.00000
|
||
|
26 12D-2 -0.67254 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 -0.85097 0.00000 0.00000
|
||
|
28 13D+1 0.00000 1.70257 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 1.47392 0.00000 0.00000
|
||
|
31 13D-2 1.70257 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.77429 0.00000 0.00000
|
||
|
33 14D+1 0.00000 -1.54920 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 -1.34112 0.00000 0.00000
|
||
|
36 14D-2 -1.54920 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -0.54060 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.66210
|
||
|
40 15F+2 0.00000 0.00000 0.00000 -0.41875 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.17095
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.99494 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 1.21854
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.77067 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.31463
|
||
|
51 17G 0 0.00000 0.00000 0.02701 0.00000 0.00000
|
||
|
52 17G+1 0.00000 -0.05168 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 -0.04027 0.00000 0.00000
|
||
|
55 17G-2 -0.02436 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.04557 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.05327 0.00000 0.00000
|
||
|
59 17G-4 0.06445 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
(A2U)--V V V V V
|
||
|
Eigenvalues -- 3.43263 3.43263 3.45105 3.45105 3.45709
|
||
|
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 7PX 0.00000 0.00000 0.00000 0.00000 -0.00300
|
||
|
8 7PY 0.00000 0.00000 -0.00330 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.00330 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00753
|
||
|
11 8PY 0.00000 0.00000 0.00617 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00617 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00809
|
||
|
14 9PY 0.00000 0.00000 0.00790 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00790 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00871
|
||
|
17 10PY 0.00000 0.00000 -0.00551 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.00551 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00111
|
||
|
20 11PY 0.00000 0.00000 0.00155 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00155 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.41773 0.00000
|
||
|
38 15F+1 0.00000 -0.53974 0.00000 0.00000 0.41759
|
||
|
39 15F-1 0.00000 0.00000 0.17054 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 -0.53929 0.00000
|
||
|
41 15F-2 -0.68273 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 -0.41808 0.00000 0.00000 -0.53910
|
||
|
43 15F-3 0.00000 0.00000 -0.66049 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 -0.77053 0.00000
|
||
|
45 16F+1 0.00000 0.99485 0.00000 0.00000 -0.77051
|
||
|
46 16F-1 0.00000 0.00000 -0.31457 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.99475 0.00000
|
||
|
48 16F-2 1.25840 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.77061 0.00000 0.00000 0.99473
|
||
|
50 16F-3 0.00000 0.00000 1.21832 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59
|
||
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
||
|
Eigenvalues -- 5.49611 5.49611 5.53911 16.65200
|
||
|
1 1 S 1S 0.00000 0.00000 0.00000 0.57924
|
||
|
2 2S 0.00000 0.00000 0.00000 3.93782
|
||
|
3 3S 0.00000 0.00000 0.00000 5.95526
|
||
|
4 4S 0.00000 0.00000 0.00000 4.49191
|
||
|
5 5S 0.00000 0.00000 0.00000 -3.10471
|
||
|
6 6S 0.00000 0.00000 0.00000 0.89081
|
||
|
7 7PX 0.00000 0.00000 -0.42047 0.00000
|
||
|
8 7PY -0.41783 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 -0.41783 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -2.15653 0.00000
|
||
|
11 8PY -2.15613 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 -2.15613 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 2.81690 0.00000
|
||
|
14 9PY 2.81297 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 2.81297 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 -1.48882 0.00000
|
||
|
17 10PY -1.48829 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 -1.48829 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.45091 0.00000
|
||
|
20 11PY 0.45118 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.45118 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00029
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -0.00049
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 -0.00035
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00060
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00005
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 -0.00008
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00124 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00151 0.00000
|
||
|
39 15F-1 0.00051 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 -0.00160 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.00195 0.00000
|
||
|
43 15F-3 -0.00196 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 -0.00274 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.00333 0.00000
|
||
|
46 16F-1 -0.00112 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00354 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00430 0.00000
|
||
|
50 16F-3 0.00434 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 S 1S 1.08389
|
||
|
2 2S -0.14853 0.24763
|
||
|
3 3S 0.18830 -0.33436 0.50709
|
||
|
4 4S 0.00957 -0.02288 0.09281 0.07111
|
||
|
5 5S 0.05606 -0.10784 0.29429 0.17567 0.44493
|
||
|
6 6S 0.02250 -0.04421 0.12433 0.07613 0.19227
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 13D-2 0.00000
|
||
|
32 14D 0 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 14D-2 0.00000
|
||
|
37 15F 0 0.00000 0.00006
|
||
|
38 15F+1 0.00000 0.00000 0.00002
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00001
|
||
|
40 15F+2 0.00000 -0.00008 0.00000 0.00000 0.00011
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
44 16F 0 0.00000 0.00003 0.00000 0.00000 -0.00003
|
||
|
45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 -0.00003 0.00000 0.00000 0.00004
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15F-2 0.00000
|
||
|
42 15F+3 0.00000 0.00004
|
||
|
43 15F-3 0.00000 0.00000 0.00016
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00001
|
||
|
45 16F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00000
|
||
|
47 16F+2 0.00000 0.00002
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 -0.00001 0.00000 0.00000 0.00000 0.00003
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 17G 0 0.00000
|
||
|
52 17G+1 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59
|
||
|
56 17G+3 0.00000
|
||
|
57 17G-3 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 S 1S 1.08389
|
||
|
2 2S -0.14853 0.24763
|
||
|
3 3S 0.18830 -0.33436 0.50709
|
||
|
4 4S 0.00957 -0.02288 0.09281 0.07111
|
||
|
5 5S 0.05606 -0.10784 0.29429 0.17567 0.44493
|
||
|
6 6S 0.02250 -0.04421 0.12433 0.07613 0.19227
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.00030 0.00057 -0.00152 -0.00088 -0.00224
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00052 -0.00099 0.00263 0.00153 0.00389
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00017 -0.00030 0.00051 0.00014 0.00041
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -0.00029 0.00052 -0.00088 -0.00025 -0.00071
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00022 0.00039 -0.00062 -0.00014 -0.00042
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00038 -0.00068 0.00108 0.00024 0.00073
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.08311
|
||
|
7 7PX 0.00000 1.01362
|
||
|
8 7PY 0.00000 0.00000 0.95365
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.95365
|
||
|
10 8PX 0.00000 0.11276 0.00000 0.00000 0.01385
|
||
|
11 8PY 0.00000 0.00000 0.11704 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.11704 0.00000
|
||
|
13 9PX 0.00000 -0.07070 0.00000 0.00000 0.00460
|
||
|
14 9PY 0.00000 0.00000 0.01465 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.01465 0.00000
|
||
|
16 10PX 0.00000 -0.12348 0.00000 0.00000 0.00408
|
||
|
17 10PY 0.00000 0.00000 -0.00016 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.00016 0.00000
|
||
|
19 11PX 0.00000 -0.06713 0.00000 0.00000 0.00229
|
||
|
20 11PY 0.00000 0.00000 0.00025 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00025 0.00000
|
||
|
22 12D 0 -0.00097 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00168 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00017 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -0.00030 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00018 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00031 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -0.00013 0.00000
|
||
|
38 15F+1 0.00000 -0.00130 0.00000 0.00000 0.00002
|
||
|
39 15F-1 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00017 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00168 0.00000 0.00000 -0.00002
|
||
|
43 15F-3 0.00000 0.00000 0.00021 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00026 0.00000
|
||
|
45 16F+1 0.00000 -0.00010 0.00000 0.00000 0.00005
|
||
|
46 16F-1 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.00033 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00013 0.00000 0.00000 -0.00007
|
||
|
50 16F-3 0.00000 0.00000 -0.00040 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.01436
|
||
|
12 8PZ 0.00000 0.01436
|
||
|
13 9PX 0.00000 0.00000 0.12383
|
||
|
14 9PY 0.00180 0.00000 0.00000 0.00023
|
||
|
15 9PZ 0.00000 0.00180 0.00000 0.00000 0.00023
|
||
|
16 10PX 0.00000 0.00000 0.17855 0.00000 0.00000
|
||
|
17 10PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.09773 0.00000 0.00000
|
||
|
20 11PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00164 0.00000 0.00000
|
||
|
39 15F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.00212 0.00000 0.00000
|
||
|
43 15F-3 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00060 0.00000 0.00000
|
||
|
46 16F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 -0.00004 0.00000 0.00000 -0.00001
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.00077 0.00000 0.00000
|
||
|
50 16F-3 -0.00005 0.00000 0.00000 -0.00001 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PX 0.25794
|
||
|
17 10PY 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.14118 0.00000 0.00000 0.07727
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00237 0.00000 0.00000 0.00130 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 -0.00306 0.00000 0.00000 -0.00168 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00085 0.00000 0.00000 0.00047 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 -0.00110 0.00000 0.00000 -0.00060 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 11PZ 0.00000
|
||
|
22 12D 0 0.00000 0.00001
|
||
|
23 12D+1 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 -0.00002 0.00000 0.00000 0.00003
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 12D-2 0.00000
|
||
|
27 13D 0 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 13D-2 0.00000
|
||
|
32 14D 0 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 14D-2 0.00000
|
||
|
37 15F 0 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00002
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15F-2 0.00000
|
||
|
42 15F+3 0.00000 0.00004
|
||
|
43 15F-3 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00000
|
||
|
47 16F+2 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 17G 0 0.00000
|
||
|
52 17G+1 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59
|
||
|
56 17G+3 0.00000
|
||
|
57 17G-3 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 S 1S 2.16777
|
||
|
2 2S -0.06586 0.49525
|
||
|
3 3S -0.11404 0.61386 1.01417
|
||
|
4 4S 0.00225 -0.02446 -0.13983 0.14223
|
||
|
5 5S 0.00749 -0.07132 -0.30056 0.31430 0.88986
|
||
|
6 6S 0.00155 -0.01578 -0.07238 0.09467 0.33231
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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44 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000
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||
|
45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 15F-2 0.00000
|
||
|
42 15F+3 0.00000 0.00007
|
||
|
43 15F-3 0.00000 0.00000 0.00016
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00001
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00000
|
||
|
47 16F+2 0.00000 0.00002
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00001
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 17G 0 0.00000
|
||
|
52 17G+1 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59
|
||
|
56 17G+3 0.00000
|
||
|
57 17G-3 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 S 1S 1.99916 0.99958 0.99958 0.00000
|
||
|
2 2S 0.93170 0.46585 0.46585 0.00000
|
||
|
3 3S 1.00122 0.50061 0.50061 0.00000
|
||
|
4 4S 0.38917 0.19458 0.19458 0.00000
|
||
|
5 5S 1.17207 0.58604 0.58604 0.00000
|
||
|
6 6S 0.50660 0.25330 0.25330 0.00000
|
||
|
7 7PX 1.97453 0.98726 0.98726 0.00000
|
||
|
8 7PY 1.95603 0.98794 0.96810 0.01984
|
||
|
9 7PZ 1.95603 0.98794 0.96810 0.01984
|
||
|
10 8PX 0.05893 0.02946 0.02946 0.00000
|
||
|
11 8PY 0.05447 0.02846 0.02601 0.00245
|
||
|
12 8PZ 0.05447 0.02846 0.02601 0.00245
|
||
|
13 9PX 0.55801 0.27901 0.27901 0.00000
|
||
|
14 9PY 0.30303 0.29712 0.00590 0.29122
|
||
|
15 9PZ 0.30303 0.29712 0.00590 0.29122
|
||
|
16 10PX 0.97645 0.48823 0.48823 0.00000
|
||
|
17 10PY 0.52146 0.52149 -0.00003 0.52152
|
||
|
18 10PZ 0.52146 0.52149 -0.00003 0.52152
|
||
|
19 11PX 0.43190 0.21595 0.21595 0.00000
|
||
|
20 11PY 0.16472 0.16471 0.00001 0.16469
|
||
|
21 11PZ 0.16472 0.16471 0.00001 0.16469
|
||
|
22 12D 0 0.00002 0.00001 0.00001 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00006 0.00003 0.00003 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -0.00001 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00001 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00008 0.00008 0.00000 0.00008
|
||
|
38 15F+1 0.00005 0.00003 0.00003 0.00000
|
||
|
39 15F-1 0.00001 0.00001 0.00000 0.00001
|
||
|
40 15F+2 0.00013 0.00013 0.00000 0.00013
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00009 0.00004 0.00004 0.00000
|
||
|
43 15F-3 0.00020 0.00020 0.00000 0.00020
|
||
|
44 16F 0 0.00003 0.00003 0.00000 0.00003
|
||
|
45 16F+1 0.00002 0.00001 0.00001 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00005 0.00005 0.00000 0.00005
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00003 0.00001 0.00001 0.00000
|
||
|
50 16F-3 0.00007 0.00007 0.00000 0.00007
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 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>= 29.1492
|
||
|
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= -14.9786 YY= -12.1141 ZZ= -12.1141
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -1.9097 YY= 0.9548 ZZ= 0.9548
|
||
|
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= -22.6115 YYYY= -15.0188 ZZZZ= -15.0188 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -6.2711 XXZZ= -6.2711 YYZZ= -5.0063
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-9.468958898902D+02 KE= 3.975078441181D+02
|
||
|
Symmetry AG KE= 2.847441313556D+02
|
||
|
Symmetry B1G KE= 3.877350869452D-37
|
||
|
Symmetry B2G KE= 3.877350869453D-37
|
||
|
Symmetry B3G KE=-9.175970852671D-54
|
||
|
Symmetry AU KE= 5.296664330257D-36
|
||
|
Symmetry B1U KE= 3.700754602217D+01
|
||
|
Symmetry B2U KE= 3.700754602217D+01
|
||
|
Symmetry B3U KE= 3.874862071816D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -92.012439 121.182013
|
||
|
2 (A1G)--O -9.012849 18.722544
|
||
|
3 (T1U)--O -6.704647 17.629890
|
||
|
4 (T1U)--O -6.704647 17.576184
|
||
|
5 (T1U)--O -6.684859 17.576184
|
||
|
6 (A1G)--O -0.984806 2.467508
|
||
|
7 O -0.480533 1.744420
|
||
|
8 O -0.480533 1.855177
|
||
|
9 O -0.423140 1.855177
|
||
|
10 V 0.284944 0.776339
|
||
|
11 V 0.284944 0.776339
|
||
|
12 V 0.307362 0.859195
|
||
|
13 V 0.313071 1.096495
|
||
|
14 V 0.369187 0.811609
|
||
|
15 V 0.369187 0.811609
|
||
|
16 V 0.398836 0.810305
|
||
|
17 V 0.398836 0.810305
|
||
|
18 V 0.406432 0.812650
|
||
|
19 V 1.184542 1.442066
|
||
|
20 V 1.184542 1.442066
|
||
|
21 V 1.208985 1.441555
|
||
|
22 (A2U)--V 1.208985 1.441555
|
||
|
23 V 1.222726 1.448314
|
||
|
24 V 1.222726 1.448314
|
||
|
25 V 1.226240 1.448575
|
||
|
26 V 1.226240 2.304320
|
||
|
27 V 1.227145 2.304320
|
||
|
28 V 1.261542 2.306162
|
||
|
29 V 1.261542 2.306162
|
||
|
30 V 1.272558 2.305585
|
||
|
31 V 1.413140 3.945259
|
||
|
32 V 1.413140 3.945259
|
||
|
33 V 1.455894 3.960718
|
||
|
34 V 1.913026 6.605202
|
||
|
35 V 3.189391 3.756500
|
||
|
36 V 3.189391 3.756500
|
||
|
37 V 3.215147 3.756500
|
||
|
38 V 3.215147 3.756500
|
||
|
39 V 3.232815 3.763487
|
||
|
40 V 3.232815 3.763487
|
||
|
41 V 3.243317 3.767088
|
||
|
42 V 3.243317 3.767088
|
||
|
43 V 3.246808 3.768137
|
||
|
44 V 3.355703 5.675112
|
||
|
45 V 3.355703 5.675112
|
||
|
46 V 3.388358 5.670974
|
||
|
47 V 3.388358 5.670974
|
||
|
48 V 3.399457 5.669871
|
||
|
49 V 3.401494 4.610461
|
||
|
50 V 3.401494 4.610461
|
||
|
51 (A2U)--V 3.432631 4.610972
|
||
|
52 V 3.432631 4.610972
|
||
|
53 V 3.451046 4.611610
|
||
|
54 V 3.451046 4.611610
|
||
|
55 V 3.457095 4.611785
|
||
|
56 (T1U)--V 5.496111 11.113244
|
||
|
57 (T1U)--V 5.496111 11.113244
|
||
|
58 (T1U)--V 5.539106 11.071545
|
||
|
59 (A1G)--V 16.652004 28.811445
|
||
|
Total kinetic energy from orbitals= 4.012181983981D+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 -3.980750 1.990375 1.990375
|
||
|
--------------------------------------------------------
|
||
|
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 -3.9808 -163.207 -58.236 -54.440 1.0000 0.0000 0.0000
|
||
|
1 S(33) Bbb 1.9904 81.604 29.118 27.220 0.0000 0.0000 1.0000
|
||
|
Bcc 1.9904 81.604 29.118 27.220 0.0000 1.0000 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Mar 29 18:17:22 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\S1(3)\LOOS\29-Mar-2019\
|
||
|
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\
|
||
|
0,3\S\\Version=ES64L-G09RevD.01\HF=-397.5066307\MP2=-397.6993246\MP3=-
|
||
|
397.7173402\PUHF=-397.5066307\PMP2-0=-397.6993246\MP4SDQ=-397.7181246\
|
||
|
CCSD=-397.7176478\CCSD(T)=-397.7246049\RMSD=7.554e-09\PG=OH [O(S1)]\\@
|
||
|
|
||
|
|
||
|
When I told the people of Northern Ireland that I was
|
||
|
an atheist, a woman in the audience stood up and said,
|
||
|
"Yes, but is it the God of the Catholics or the God
|
||
|
of the Protestants in whom you don't believe?"
|
||
|
-- Quentin Crisp
|
||
|
Job cpu time: 0 days 0 hours 5 minutes 52.7 seconds.
|
||
|
File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Mar 29 18:17:22 2019.
|