2489 lines
156 KiB
Plaintext
2489 lines
156 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=F_vqz.inp
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Output=F_vqz.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-41420.inp" -scrdir="/mnt/beegfs/tmpdir/42437/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41421.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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1-Apr-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Apr 1 14:48:52 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 = 2
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F
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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= 19
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AtmWgt= 18.9984033
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 2.6288670
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AtZNuc= 9.0000000
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Leave Link 101 at Mon Apr 1 14:48:52 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 9 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry F(2)
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Framework group OH[O(F)]
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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 9 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 14:48:52 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: 3 primitive shells out of 33 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.7453000000D+05 0.2873600224D-03
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0.1117000000D+05 0.2212038553D-02
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0.2543000000D+04 0.1171492028D-01
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0.7210000000D+03 0.4706365356D-01
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0.2359000000D+03 0.1588429298D+00
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0.8560000000D+02 0.3885366083D+00
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0.3355000000D+02 0.6570324899D+00
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0.5915000000D+01 -0.5118788342D+00
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Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1117000000D+05 -0.1141274556D-04
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0.7210000000D+03 -0.5115026431D-03
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0.2359000000D+03 -0.2370727647D-02
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0.8560000000D+02 -0.2583561698D-01
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0.3355000000D+02 -0.1101023293D+00
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0.1393000000D+02 -0.4731854536D+00
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0.5915000000D+01 -0.4549122484D+00
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1843000000D+01 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.7124000000D+00 0.1000000000D+01
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Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.2637000000D+00 0.1000000000D+01
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Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.8039000000D+02 0.3138418892D-01
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0.1863000000D+02 0.2185767586D+00
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0.5694000000D+01 0.8332559023D+00
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Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.1953000000D+01 0.1000000000D+01
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Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.6702000000D+00 0.1000000000D+01
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Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.2166000000D+00 0.1000000000D+01
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Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.5014000000D+01 0.1000000000D+01
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Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.1725000000D+01 0.1000000000D+01
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Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
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0.5860000000D+00 0.1000000000D+01
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Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
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0.3562000000D+01 0.1000000000D+01
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Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
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0.1148000000D+01 0.1000000000D+01
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Atom F1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
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0.2376000000D+01 0.1000000000D+01
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There are 20 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 10 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 14 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 8 symmetry adapted basis functions of B1U symmetry.
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There are 8 symmetry adapted basis functions of B2U symmetry.
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There are 8 symmetry adapted basis functions of B3U symmetry.
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55 basis functions, 89 primitive gaussians, 70 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Apr 1 14:48:53 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= 55 RedAO= T EigKep= 8.40D-02 NBF= 14 5 5 5 2 8 8 8
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NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
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Leave Link 302 at Mon Apr 1 14:48:53 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 Mon Apr 1 14:48:53 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -99.2699523488487
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U)
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(T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A)
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(?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U)
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(T2U) (A2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G)
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(A1G)
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Leave Link 401 at Mon Apr 1 14:48:54 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=5758472.
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IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941
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LenX= 33204941 LenY= 33199600
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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= 1540 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= -99.3949651347412
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DIIS: error= 1.15D-01 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -99.3949651347412 IErMin= 1 ErrMin= 1.15D-01
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ErrMax= 1.15D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01
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IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
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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= 0.923 Goal= None Shift= 0.000
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GapD= 0.923 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=1.61D-03 MaxDP=4.01D-02 OVMax= 6.89D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4012868397607 Delta-E= -0.006321705020 Rises=F Damp=T
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DIIS: error= 5.70D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -99.4012868397607 IErMin= 2 ErrMin= 5.70D-02
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ErrMax= 5.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.17D-01
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IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01
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Coeff-Com: -0.911D+00 0.191D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.392D+00 0.139D+01
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Gap= 0.883 Goal= None Shift= 0.000
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RMSDP=5.56D-04 MaxDP=1.15D-02 DE=-6.32D-03 OVMax= 4.55D-02
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4079162706575 Delta-E= -0.006629430897 Rises=F Damp=F
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DIIS: error= 1.13D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -99.4079162706575 IErMin= 3 ErrMin= 1.13D-02
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ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 3.04D-02
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IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01
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Coeff-Com: -0.344D+00 0.631D+00 0.712D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.305D+00 0.560D+00 0.745D+00
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Gap= 0.897 Goal= None Shift= 0.000
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RMSDP=3.75D-04 MaxDP=1.35D-02 DE=-6.63D-03 OVMax= 2.02D-02
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4088407654314 Delta-E= -0.000924494774 Rises=F Damp=F
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DIIS: error= 3.74D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -99.4088407654314 IErMin= 4 ErrMin= 3.74D-03
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ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.26D-03
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IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02
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Coeff-Com: -0.983D-01 0.186D+00-0.265D-01 0.939D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.946D-01 0.179D+00-0.255D-01 0.941D+00
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Gap= 0.897 Goal= None Shift= 0.000
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RMSDP=1.13D-04 MaxDP=3.81D-03 DE=-9.24D-04 OVMax= 6.40D-03
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Cycle 5 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4089343233218 Delta-E= -0.000093557890 Rises=F Damp=F
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DIIS: error= 1.99D-03 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -99.4089343233218 IErMin= 5 ErrMin= 1.99D-03
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ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.07D-04
|
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02
|
|
Coeff-Com: -0.713D-01 0.133D+00 0.965D-01-0.339D+00 0.118D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.699D-01 0.131D+00 0.946D-01-0.332D+00 0.118D+01
|
|
Gap= 0.897 Goal= None Shift= 0.000
|
|
RMSDP=2.08D-05 MaxDP=6.30D-04 DE=-9.36D-05 OVMax= 1.52D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4089448402056 Delta-E= -0.000010516884 Rises=F Damp=F
|
|
DIIS: error= 9.40D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -99.4089448402056 IErMin= 6 ErrMin= 9.40D-04
|
|
ErrMax= 9.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 1.96D-05
|
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.40D-03
|
|
Coeff-Com: -0.364D-03 0.158D-02-0.168D-01-0.277D+00 0.314D-01 0.126D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.361D-03 0.157D-02-0.166D-01-0.275D+00 0.311D-01 0.126D+01
|
|
Gap= 0.897 Goal= None Shift= 0.000
|
|
RMSDP=4.45D-05 MaxDP=1.42D-03 DE=-1.05D-05 OVMax= 2.62D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4089518004078 Delta-E= -0.000006960202 Rises=F Damp=F
|
|
DIIS: error= 9.41D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -99.4089518004078 IErMin= 7 ErrMin= 9.41D-06
|
|
ErrMax= 9.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 6.80D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01
|
|
Coeff-Com: 0.105D+01
|
|
Coeff: 0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01
|
|
Coeff: 0.105D+01
|
|
Gap= 0.897 Goal= None Shift= 0.000
|
|
RMSDP=3.44D-07 MaxDP=8.08D-06 DE=-6.96D-06 OVMax= 1.85D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4089518008364 Delta-E= -0.000000000429 Rises=F Damp=F
|
|
DIIS: error= 1.29D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -99.4089518008364 IErMin= 8 ErrMin= 1.29D-06
|
|
ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 6.27D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02
|
|
Coeff-Com: -0.144D+00 0.114D+01
|
|
Coeff: 0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02
|
|
Coeff: -0.144D+00 0.114D+01
|
|
Gap= 0.897 Goal= None Shift= 0.000
|
|
RMSDP=4.80D-08 MaxDP=1.36D-06 DE=-4.29D-10 OVMax= 2.17D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4089518008499 Delta-E= -0.000000000014 Rises=F Damp=F
|
|
DIIS: error= 5.02D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -99.4089518008499 IErMin= 9 ErrMin= 5.02D-07
|
|
ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 1.67D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03
|
|
Coeff-Com: 0.227D-02-0.110D+00 0.111D+01
|
|
Coeff: 0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03
|
|
Coeff: 0.227D-02-0.110D+00 0.111D+01
|
|
Gap= 0.897 Goal= None Shift= 0.000
|
|
RMSDP=2.06D-08 MaxDP=7.18D-07 DE=-1.36D-11 OVMax= 1.15D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4089518008517 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 6.31D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -99.4089518008517 IErMin=10 ErrMin= 6.31D-08
|
|
ErrMax= 6.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 1.88D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04
|
|
Coeff-Com: 0.286D-03 0.699D-02-0.119D+00 0.111D+01
|
|
Coeff: 0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04
|
|
Coeff: 0.286D-03 0.699D-02-0.119D+00 0.111D+01
|
|
Gap= 0.897 Goal= None Shift= 0.000
|
|
RMSDP=2.76D-09 MaxDP=9.28D-08 DE=-1.75D-12 OVMax= 1.60D-07
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -99.4089518009 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.28D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.940947638360D+01 PE=-2.386675320785D+02 EE= 3.984910389408D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Mon Apr 1 14:48:56 2019, MaxMem= 33554432 cpu: 1.2
|
|
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+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 8.03D-05
|
|
Largest core mixing into a valence orbital is 1.41D-05
|
|
Largest valence mixing into a core orbital is 9.69D-05
|
|
Largest core mixing into a valence orbital is 3.07D-05
|
|
Range of M.O.s used for correlation: 2 55
|
|
NBasis= 55 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 54 NOA= 4 NOB= 3 NVA= 50 NVB= 51
|
|
Singles contribution to E2= -0.3524356664D-02
|
|
Leave Link 801 at Mon Apr 1 14:48:57 2019, MaxMem= 33554432 cpu: 0.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33220399
|
|
LASXX= 37381 LTotXX= 37381 LenRXX= 37381
|
|
LTotAB= 40301 MaxLAS= 536760 LenRXY= 536760
|
|
NonZer= 591192 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2015933
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 3 LenV= 33220399
|
|
LASXX= 28395 LTotXX= 28395 LenRXX= 402570
|
|
LTotAB= 26190 MaxLAS= 402570 LenRXY= 26190
|
|
NonZer= 443394 LenScr= 1310720 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1739480
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.5489949331D-02 E2= -0.3529935158D-01
|
|
alpha-beta T2 = 0.2513756717D-01 E2= -0.1710549374D+00
|
|
beta-beta T2 = 0.2742364231D-02 E2= -0.1678484032D-01
|
|
ANorm= 0.1016994194D+01
|
|
E2 = -0.2266634860D+00 EUMP2 = -0.99635615286841D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.99408951801D+02 E(PMP2)= -0.99635615287D+02
|
|
Leave Link 804 at Mon Apr 1 14:49:00 2019, MaxMem= 33554432 cpu: 2.8
|
|
(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=5706150.
|
|
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= 1540 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= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.12059962D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.3635664D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2240833651
|
|
E3= -0.94571437D-02 EROMP3= -0.99645072431D+02
|
|
E4(SDQ)= -0.34707196D-03 ROMP4(SDQ)= -0.99645419503D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.22405269 E(Corr)= -99.633004488
|
|
NORM(A)= 0.10164766D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 8.3671065D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2257599371
|
|
DE(Corr)= -0.23335993 E(CORR)= -99.642311728 Delta=-9.31D-03
|
|
NORM(A)= 0.10167568D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.2192744D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2296472058
|
|
DE(Corr)= -0.23380783 E(CORR)= -99.642759628 Delta=-4.48D-04
|
|
NORM(A)= 0.10175901D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.8306551D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2402179579
|
|
DE(Corr)= -0.23472932 E(CORR)= -99.643681122 Delta=-9.21D-04
|
|
NORM(A)= 0.10205547D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.4455058D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2356264269
|
|
DE(Corr)= -0.23749511 E(CORR)= -99.646446910 Delta=-2.77D-03
|
|
NORM(A)= 0.10192010D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 6.5818524D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2365696681
|
|
DE(Corr)= -0.23632081 E(CORR)= -99.645272611 Delta= 1.17D-03
|
|
NORM(A)= 0.10194777D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.8179446D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2365676059
|
|
DE(Corr)= -0.23656848 E(CORR)= -99.645520278 Delta=-2.48D-04
|
|
NORM(A)= 0.10194768D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.1001957D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2365678945
|
|
DE(Corr)= -0.23656811 E(CORR)= -99.645519912 Delta= 3.65D-07
|
|
NORM(A)= 0.10194763D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.3550395D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2365678244
|
|
DE(Corr)= -0.23656778 E(CORR)= -99.645519580 Delta= 3.33D-07
|
|
NORM(A)= 0.10194763D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.0908153D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2365678507
|
|
DE(Corr)= -0.23656781 E(CORR)= -99.645519613 Delta=-3.35D-08
|
|
NORM(A)= 0.10194763D+01
|
|
CI/CC converged in 10 iterations to DelEn=-3.35D-08 Conv= 1.00D-07 ErrA1= 4.09D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.43D-02
|
|
Time for triples= 134.36 seconds.
|
|
T4(CCSD)= -0.47709365D-02
|
|
T5(CCSD)= 0.91116650D-04
|
|
CCSD(T)= -0.99650199433D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 15:14:24 2019, MaxMem= 33554432 cpu: 139.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (?A) (?A) (?A)
|
|
Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
|
|
(?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A)
|
|
(?A) (A1G) (EG) (?B) (?B) (EG) (?B) (T2G) (?B)
|
|
(?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C)
|
|
(?C) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (EG)
|
|
(T2G) (T2G) (EG) (T2G) (A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -26.40401 -1.66236 -0.83286 -0.72775 -0.72775
|
|
Alpha virt. eigenvalues -- 0.63252 0.66888 0.66888 0.73660 1.53249
|
|
Alpha virt. eigenvalues -- 1.54637 1.54637 1.58364 1.58364 3.13712
|
|
Alpha virt. eigenvalues -- 3.21501 3.21501 4.43771 4.44553 4.44553
|
|
Alpha virt. eigenvalues -- 4.46921 4.46921 4.50857 4.50857 4.59370
|
|
Alpha virt. eigenvalues -- 5.23888 5.26311 5.26311 5.33219 5.33219
|
|
Alpha virt. eigenvalues -- 11.83922 11.84544 11.84544 11.86410 11.86410
|
|
Alpha virt. eigenvalues -- 11.89514 11.89514 11.93850 11.93850 12.73113
|
|
Alpha virt. eigenvalues -- 12.81542 12.81542 15.07350 15.08562 15.08562
|
|
Alpha virt. eigenvalues -- 15.12204 15.12204 15.18263 15.18263 16.29311
|
|
Alpha virt. eigenvalues -- 16.31809 16.31809 16.39247 16.39247 52.40624
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O O
|
|
Eigenvalues -- -26.40401 -1.66236 -0.83286 -0.72775 -0.72775
|
|
1 1 F 1S -0.32935 -0.07596 0.00000 0.00000 0.00000
|
|
2 2S 0.83455 0.32916 0.00000 0.00000 0.00000
|
|
3 3S -0.01707 0.29878 0.00000 0.00000 0.00000
|
|
4 4S 0.00219 0.58505 0.00000 0.00000 0.00000
|
|
5 5S -0.00079 0.27110 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.20121 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.20621
|
|
8 6PZ 0.00000 0.00000 0.20121 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.35875 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.37351
|
|
11 7PZ 0.00000 0.00000 0.35875 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.43943 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.45164
|
|
14 8PZ 0.00000 0.00000 0.43943 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.25180 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.21032
|
|
17 9PZ 0.00000 0.00000 0.25180 0.00000 0.00000
|
|
18 10D 0 0.00004 0.00041 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00006 0.00071 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00018 -0.00024 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00030 -0.00042 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00172 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00297 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00064 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00026 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00177
|
|
36 13F+2 0.00000 0.00000 -0.00083 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.00101 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00229
|
|
40 14F 0 0.00000 0.00000 -0.00183 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.00075 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00457
|
|
43 14F+2 0.00000 0.00000 -0.00236 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.00289 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00590
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.63252 0.66888 0.66888 0.73660 1.53249
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.04649 0.00046
|
|
2 2S 0.00000 0.00000 0.00000 -0.15600 0.00012
|
|
3 3S 0.00000 0.00000 0.00000 0.16246 0.01355
|
|
4 4S 0.00000 0.00000 0.00000 -1.88323 -0.03918
|
|
5 5S 0.00000 0.00000 0.00000 1.93236 0.02789
|
|
6 6PX 0.00000 0.00000 -0.13664 0.00000 0.00000
|
|
7 6PY -0.12719 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.13664 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.10820 0.00000 0.00000
|
|
10 7PY -0.09520 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.10820 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.74096 0.00000 0.00000
|
|
13 8PY -0.72552 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.74096 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 1.27848 0.00000 0.00000
|
|
16 9PY 1.28757 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 1.27848 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.00026 0.02593
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.00046 0.04491
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00383 -0.05409
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00663 -0.09369
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.00818 0.52750
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.01417 0.91365
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00076 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
35 13F-1 0.00091 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00099 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00121 0.00000 0.00000
|
|
39 13F-3 0.00117 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
42 14F-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
46 14F-3 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00095
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.00141
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 -0.00187
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (T2G)--V (T2G)--V V
|
|
Eigenvalues -- 1.54637 1.54637 1.58364 1.58364 3.13712
|
|
1 1 F 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 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.20998
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -1.17393
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 1.78025
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.72834
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.04560 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.05265 0.00000
|
|
20 10D-1 0.00000 0.05207 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.02632 0.00000 0.00000
|
|
22 10D-2 0.05207 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.09479 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.10945 0.00000
|
|
25 11D-1 0.00000 -0.10870 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.05473 0.00000 0.00000
|
|
27 11D-2 -0.10870 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.91424 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 1.05568 0.00000
|
|
30 12D-1 0.00000 1.05534 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.52784 0.00000 0.00000
|
|
32 12D-2 1.05534 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00277
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00357
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.01111
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.01434
|
|
47 15G 0 0.00000 0.00000 -0.00090 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.00057 0.00000
|
|
49 15G-1 0.00000 -0.00173 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.00081 0.00000 0.00000
|
|
51 15G-2 -0.00081 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.00151 0.00000
|
|
53 15G-3 0.00000 -0.00152 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00107 0.00000 0.00000
|
|
55 15G-4 -0.00216 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 3.21501 3.21501 4.43771 4.44553 4.44553
|
|
1 1 F 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 6PX -0.21318 0.00000 0.00000 -0.00144 0.00000
|
|
7 6PY 0.00000 0.00000 -0.00065 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.21318 0.00000 0.00000 -0.00144
|
|
9 7PX -1.17441 0.00000 0.00000 -0.01563 0.00000
|
|
10 7PY 0.00000 0.00000 -0.01667 0.00000 0.00000
|
|
11 7PZ 0.00000 -1.17441 0.00000 0.00000 -0.01563
|
|
12 8PX 1.77652 0.00000 0.00000 0.02682 0.00000
|
|
13 8PY 0.00000 0.00000 0.03382 0.00000 0.00000
|
|
14 8PZ 0.00000 1.77652 0.00000 0.00000 0.02682
|
|
15 9PX -0.73135 0.00000 0.00000 -0.01017 0.00000
|
|
16 9PY 0.00000 0.00000 -0.01113 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.73135 0.00000 0.00000 -0.01017
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00228 0.00000 0.00000 -0.05789
|
|
34 13F+1 0.00093 0.00000 0.00000 -0.02363 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.05784 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00295 0.00000 0.00000 -0.07474
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00361 0.00000 0.00000 -0.09154 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.07467 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.00939 0.00000 0.00000 0.63943
|
|
41 14F+1 -0.00383 0.00000 0.00000 0.26105 0.00000
|
|
42 14F-1 0.00000 0.00000 0.63936 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.01213 0.00000 0.00000 0.82550
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.01485 0.00000 0.00000 1.01103 0.00000
|
|
46 14F-3 0.00000 0.00000 0.82542 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V (A2U)--V V V (A1G)--V
|
|
Eigenvalues -- 4.46921 4.46921 4.50857 4.50857 4.59370
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.07847
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.67285
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.94423
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 3.42199
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -1.29589
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00252
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00437
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00218
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00377
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00293
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00508
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.07526 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.09217 0.00000
|
|
35 13F-1 -0.07496 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.05829 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.09481 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.02380 0.00000
|
|
39 13F-3 0.05806 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.82580 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 1.01140 0.00000
|
|
42 14F-1 0.82567 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.63966 0.00000 0.00000
|
|
44 14F-2 0.00000 1.04440 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.26114 0.00000
|
|
46 14F-3 -0.63956 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(EG)--V V V (EG)--V V
|
|
Eigenvalues -- 5.23888 5.26311 5.26311 5.33219 5.33219
|
|
1 1 F 1S -0.00066 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00039 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.00180 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.01013 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.01015 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.02601 0.00000 0.00000 -0.04471 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05163
|
|
20 10D-1 0.00000 -0.05193 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.04505 0.00000 0.00000 0.02581 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.05193 0.00000 0.00000
|
|
23 11D 0 0.65372 0.00000 0.00000 1.13202 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.30714
|
|
25 11D-1 0.00000 1.30738 0.00000 0.00000 0.00000
|
|
26 11D+2 1.13228 0.00000 0.00000 -0.65357 0.00000
|
|
27 11D-2 0.00000 0.00000 1.30738 0.00000 0.00000
|
|
28 12D 0 -0.37038 0.00000 0.00000 -0.64103 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.74020
|
|
30 12D-1 0.00000 -0.74053 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.64152 0.00000 0.00000 0.37010 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.74053 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.00252 0.00000 0.00000 -0.00242 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00153
|
|
49 15G-1 0.00000 -0.00460 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.00375 0.00000 0.00000 -0.00216 0.00000
|
|
51 15G-2 0.00000 0.00000 -0.00217 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.00405
|
|
53 15G-3 0.00000 -0.00405 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00497 0.00000 0.00000 0.00286 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.00573 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(T2G)--V V V V (T2G)--V
|
|
Eigenvalues -- 11.83922 11.84544 11.84544 11.86410 11.86410
|
|
1 1 F 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 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00116 0.00000 0.00000 0.00000 -0.00130
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00150 0.00000
|
|
20 10D-1 0.00000 0.00212 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00201 0.00000 0.00000 0.00000 0.00075
|
|
22 10D-2 0.00000 0.00000 0.00212 0.00000 0.00000
|
|
23 11D 0 0.00326 0.00000 0.00000 0.00000 -0.00364
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00420 0.00000
|
|
25 11D-1 0.00000 0.00595 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00565 0.00000 0.00000 0.00000 0.00210
|
|
27 11D-2 0.00000 0.00000 0.00595 0.00000 0.00000
|
|
28 12D 0 -0.00080 0.00000 0.00000 0.00000 0.00091
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.00105 0.00000
|
|
30 12D-1 0.00000 -0.00147 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.00139 0.00000 0.00000 0.00000 -0.00052
|
|
32 12D-2 0.00000 0.00000 -0.00147 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.37499 0.00000 0.00000 0.00000 -0.55901
|
|
48 15G+1 0.00000 0.00000 0.00000 0.35355 0.00000
|
|
49 15G-1 0.00000 0.74998 0.00000 0.00000 0.00000
|
|
50 15G+2 0.55900 0.00000 0.00000 0.00000 -0.49999
|
|
51 15G-2 0.00000 0.00000 0.35355 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.93540 0.00000
|
|
53 15G-3 0.00000 0.66142 0.00000 0.00000 0.00000
|
|
54 15G+4 0.73949 0.00000 0.00000 0.00000 0.66143
|
|
55 15G-4 0.00000 0.00000 0.93539 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V (T2G)--V V
|
|
Eigenvalues -- 11.89514 11.89514 11.93850 11.93850 12.73113
|
|
1 1 F 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 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -1.41013
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 1.75302
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.02557
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.32581
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00710
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00917
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00344
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00445
|
|
47 15G 0 0.00000 0.00000 0.00000 0.73951 0.00000
|
|
48 15G+1 0.00000 0.00000 0.93541 0.00000 0.00000
|
|
49 15G-1 -0.66144 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.66144 0.00000
|
|
51 15G-2 0.00000 0.93541 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.35355 0.00000 0.00000
|
|
53 15G-3 0.75000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.12500 0.00000
|
|
55 15G-4 0.00000 -0.35355 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 12.81542 12.81542 15.07350 15.08562 15.08562
|
|
1 1 F 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 6PX -1.40951 0.00000 0.00000 0.00000 -0.01092
|
|
7 6PY 0.00000 0.00000 -0.01272 0.00000 0.00000
|
|
8 6PZ 0.00000 -1.40951 0.00000 -0.01092 0.00000
|
|
9 7PX 1.75508 0.00000 0.00000 0.00000 0.01767
|
|
10 7PY 0.00000 0.00000 0.02191 0.00000 0.00000
|
|
11 7PZ 0.00000 1.75508 0.00000 0.01767 0.00000
|
|
12 8PX -1.02654 0.00000 0.00000 0.00000 -0.01095
|
|
13 8PY 0.00000 0.00000 -0.01245 0.00000 0.00000
|
|
14 8PZ 0.00000 -1.02654 0.00000 -0.01095 0.00000
|
|
15 9PX 0.32552 0.00000 0.00000 0.00000 0.00310
|
|
16 9PY 0.00000 0.00000 0.00409 0.00000 0.00000
|
|
17 9PZ 0.00000 0.32552 0.00000 0.00310 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.00592 0.00000 0.70649 0.00000
|
|
34 13F+1 -0.00242 0.00000 0.00000 0.00000 0.28843
|
|
35 13F-1 0.00000 0.00000 0.70648 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.00765 0.00000 0.91208 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00937 0.00000 0.00000 0.00000 1.11707
|
|
39 13F-3 0.00000 0.00000 0.91207 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00287 0.00000 -0.30587 0.00000
|
|
41 14F+1 0.00117 0.00000 0.00000 0.00000 -0.12487
|
|
42 14F-1 0.00000 0.00000 -0.30592 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00370 0.00000 -0.39488 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00453 0.00000 0.00000 0.00000 -0.48362
|
|
46 14F-3 0.00000 0.00000 -0.39494 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V (A2U)--V V V (EG)--V
|
|
Eigenvalues -- 15.12204 15.12204 15.18263 15.18263 16.29311
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00236
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.01051
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.01214
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00402
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.67415
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 1.16767
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.52770
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.91400
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.18507
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.32055
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.91208 0.00000
|
|
34 13F+1 0.00000 0.00000 1.11706 0.00000 0.00000
|
|
35 13F-1 0.91210 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.70649 0.00000
|
|
37 13F-2 0.00000 1.15373 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.28842 0.00000 0.00000
|
|
39 13F-3 -0.70651 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.39445 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.48311 0.00000 0.00000
|
|
42 14F-1 -0.39473 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.30554 0.00000
|
|
44 14F-2 0.00000 -0.49929 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.12474 0.00000 0.00000
|
|
46 14F-3 0.30575 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00071
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.00105
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 -0.00139
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(T2G)--V (T2G)--V (EG)--V (T2G)--V (A1G)--V
|
|
Eigenvalues -- 16.31809 16.31809 16.39247 16.39247 52.40624
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 1.22285
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 1.46818
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 1.99327
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.41049
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.45932
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 1.16767 0.00000 -0.00006
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19 10D+1 0.00000 0.00000 0.00000 1.34830 0.00000
|
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20 10D-1 1.34831 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 -0.67415 0.00000 -0.00011
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22 10D-2 0.00000 1.34831 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 -0.91425 0.00000 0.00024
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24 11D+1 0.00000 0.00000 0.00000 -1.05569 0.00000
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25 11D-1 -1.05546 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.52784 0.00000 0.00042
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27 11D-2 0.00000 -1.05546 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.32022 0.00000 -0.00015
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29 12D+1 0.00000 0.00000 0.00000 0.36975 0.00000
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30 12D-1 0.37004 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 -0.18488 0.00000 -0.00026
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32 12D-2 0.00000 0.37004 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.00000 0.00000 -0.00068 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 -0.00043 0.00000
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49 15G-1 -0.00129 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 -0.00061 0.00000 0.00000
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51 15G-2 0.00000 -0.00061 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 -0.00113 0.00000
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53 15G-3 -0.00114 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00080 0.00000 0.00000
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55 15G-4 0.00000 -0.00161 0.00000 0.00000 0.00000
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Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 0.11424
|
|
2 2S -0.29986 0.80483
|
|
3 3S -0.01707 0.08410 0.08956
|
|
4 4S -0.04516 0.19440 0.17476 0.34229
|
|
5 5S -0.02033 0.08858 0.08101 0.15861 0.07350
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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18 10D 0 -0.00004 0.00017 0.00012 0.00024 0.00011
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 -0.00008 0.00029 0.00021 0.00042 0.00019
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00008 -0.00023 -0.00007 -0.00014 -0.00007
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00013 -0.00039 -0.00012 -0.00025 -0.00011
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 -0.00013 0.00056 0.00051 0.00100 0.00046
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 -0.00022 0.00097 0.00089 0.00174 0.00081
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.04049
|
|
7 6PY 0.00000 0.04252
|
|
8 6PZ 0.00000 0.00000 0.04049
|
|
9 7PX 0.07218 0.00000 0.00000 0.12870
|
|
10 7PY 0.00000 0.07702 0.00000 0.00000 0.13951
|
|
11 7PZ 0.00000 0.00000 0.07218 0.00000 0.00000
|
|
12 8PX 0.08842 0.00000 0.00000 0.15765 0.00000
|
|
13 8PY 0.00000 0.09313 0.00000 0.00000 0.16869
|
|
14 8PZ 0.00000 0.00000 0.08842 0.00000 0.00000
|
|
15 9PX 0.05066 0.00000 0.00000 0.09033 0.00000
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|
16 9PY 0.00000 0.04337 0.00000 0.00000 0.07856
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17 9PZ 0.00000 0.00000 0.05066 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 -0.00013 0.00000 0.00000
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34 13F+1 -0.00005 0.00000 0.00000 -0.00009 0.00000
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35 13F-1 0.00000 -0.00037 0.00000 0.00000 -0.00066
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36 13F+2 0.00000 0.00000 -0.00017 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 -0.00020 0.00000 0.00000 -0.00036 0.00000
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|
39 13F-3 0.00000 -0.00047 0.00000 0.00000 -0.00085
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40 14F 0 0.00000 0.00000 -0.00037 0.00000 0.00000
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|
41 14F+1 -0.00015 0.00000 0.00000 -0.00027 0.00000
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|
42 14F-1 0.00000 -0.00094 0.00000 0.00000 -0.00171
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|
43 14F+2 0.00000 0.00000 -0.00048 0.00000 0.00000
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 -0.00058 0.00000 0.00000 -0.00104 0.00000
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|
46 14F-3 0.00000 -0.00122 0.00000 0.00000 -0.00220
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|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.12870
|
|
12 8PX 0.00000 0.19310
|
|
13 8PY 0.00000 0.00000 0.20398
|
|
14 8PZ 0.15765 0.00000 0.00000 0.19310
|
|
15 9PX 0.00000 0.11065 0.00000 0.00000 0.06340
|
|
16 9PY 0.00000 0.00000 0.09499 0.00000 0.00000
|
|
17 9PZ 0.09033 0.00000 0.00000 0.11065 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 13F 0 -0.00023 0.00000 0.00000 -0.00028 0.00000
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|
34 13F+1 0.00000 -0.00011 0.00000 0.00000 -0.00007
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|
35 13F-1 0.00000 0.00000 -0.00080 0.00000 0.00000
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|
36 13F+2 -0.00030 0.00000 0.00000 -0.00036 0.00000
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|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 13F+3 0.00000 -0.00044 0.00000 0.00000 -0.00025
|
|
39 13F-3 0.00000 0.00000 -0.00103 0.00000 0.00000
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|
40 14F 0 -0.00066 0.00000 0.00000 -0.00080 0.00000
|
|
41 14F+1 0.00000 -0.00033 0.00000 0.00000 -0.00019
|
|
42 14F-1 0.00000 0.00000 -0.00206 0.00000 0.00000
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|
43 14F+2 -0.00085 0.00000 0.00000 -0.00104 0.00000
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 14F+3 0.00000 -0.00127 0.00000 0.00000 -0.00073
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|
46 14F-3 0.00000 0.00000 -0.00266 0.00000 0.00000
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|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 17 18 19 20
|
|
16 9PY 0.04424
|
|
17 9PZ 0.00000 0.06340
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|
18 10D 0 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 -0.00016 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 -0.00037 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 -0.00021 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 -0.00048 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 -0.00046 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 -0.00096 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 -0.00059 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 -0.00124 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
|
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21 10D+2 0.00000
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22 10D-2 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
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26 11D+2 0.00000
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27 11D-2 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00001 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12D+2 0.00001
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000 0.00000
|
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38 13F+3 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00001
|
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00000
|
|
42 14F-1 0.00000 0.00002
|
|
43 14F+2 0.00000 0.00000 0.00001
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
46 14F-3 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00003
|
|
47 15G 0 0.00000 0.00000
|
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48 15G+1 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 15G-2 0.00000
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|
52 15G+3 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 0.11424
|
|
2 2S -0.29986 0.80483
|
|
3 3S -0.01707 0.08410 0.08956
|
|
4 4S -0.04516 0.19440 0.17476 0.34229
|
|
5 5S -0.02033 0.08858 0.08101 0.15861 0.07350
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00004 0.00017 0.00012 0.00024 0.00011
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00008 0.00029 0.00021 0.00042 0.00019
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00008 -0.00023 -0.00007 -0.00014 -0.00007
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00013 -0.00039 -0.00012 -0.00025 -0.00011
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00013 0.00056 0.00051 0.00100 0.00046
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.00022 0.00097 0.00089 0.00174 0.00081
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.04049
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.04049
|
|
9 7PX 0.07218 0.00000 0.00000 0.12870
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.07218 0.00000 0.00000
|
|
12 8PX 0.08842 0.00000 0.00000 0.15765 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.08842 0.00000 0.00000
|
|
15 9PX 0.05066 0.00000 0.00000 0.09033 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.05066 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
34 13F+1 -0.00005 0.00000 0.00000 -0.00009 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00020 0.00000 0.00000 -0.00036 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
41 14F+1 -0.00015 0.00000 0.00000 -0.00027 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.00048 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.00058 0.00000 0.00000 -0.00104 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.12870
|
|
12 8PX 0.00000 0.19310
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.15765 0.00000 0.00000 0.19310
|
|
15 9PX 0.00000 0.11065 0.00000 0.00000 0.06340
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.09033 0.00000 0.00000 0.11065 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00023 0.00000 0.00000 -0.00028 0.00000
|
|
34 13F+1 0.00000 -0.00011 0.00000 0.00000 -0.00007
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00030 0.00000 0.00000 -0.00036 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00044 0.00000 0.00000 -0.00025
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00066 0.00000 0.00000 -0.00080 0.00000
|
|
41 14F+1 0.00000 -0.00033 0.00000 0.00000 -0.00019
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00085 0.00000 0.00000 -0.00104 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.00127 0.00000 0.00000 -0.00073
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.06340
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.00016 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.00021 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.00046 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.00059 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12D+2 0.00001
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00000
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00001
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00000
|
|
47 15G 0 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 15G-2 0.00000
|
|
52 15G+3 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 F 1S 0.22848
|
|
2 2S 0.19543 1.60965
|
|
3 3S 0.00458 -0.10726 0.17912
|
|
4 4S 0.01020 -0.14550 0.29684 0.68457
|
|
5 5S 0.00267 -0.03409 0.08724 0.26548 0.14699
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.08097
|
|
7 6PY 0.00000 0.04252
|
|
8 6PZ 0.00000 0.00000 0.08097
|
|
9 7PX 0.09399 0.00000 0.00000 0.25741
|
|
10 7PY 0.00000 0.05014 0.00000 0.00000 0.13951
|
|
11 7PZ 0.00000 0.00000 0.09399 0.00000 0.00000
|
|
12 8PX 0.04672 0.00000 0.00000 0.22405 0.00000
|
|
13 8PY 0.00000 0.02461 0.00000 0.00000 0.11987
|
|
14 8PZ 0.00000 0.00000 0.04672 0.00000 0.00000
|
|
15 9PX 0.00778 0.00000 0.00000 0.05029 0.00000
|
|
16 9PY 0.00000 0.00333 0.00000 0.00000 0.02187
|
|
17 9PZ 0.00000 0.00000 0.00778 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.25741
|
|
12 8PX 0.00000 0.38620
|
|
13 8PY 0.00000 0.00000 0.20398
|
|
14 8PZ 0.22405 0.00000 0.00000 0.38620
|
|
15 9PX 0.00000 0.15146 0.00000 0.00000 0.12680
|
|
16 9PY 0.00000 0.00000 0.06502 0.00000 0.00000
|
|
17 9PZ 0.05029 0.00000 0.00000 0.15146 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.04424
|
|
17 9PZ 0.00000 0.12680
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00001
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12D+2 0.00002
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00001
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00000
|
|
42 14F-1 0.00000 0.00002
|
|
43 14F+2 0.00000 0.00000 0.00001
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00003
|
|
47 15G 0 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 15G-2 0.00000
|
|
52 15G+3 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 F 1S 0.44136 0.22068 0.22068 0.00000
|
|
2 2S 1.51822 0.75911 0.75911 0.00000
|
|
3 3S 0.46052 0.23026 0.23026 0.00000
|
|
4 4S 1.11159 0.55580 0.55580 0.00000
|
|
5 5S 0.46828 0.23414 0.23414 0.00000
|
|
6 6PX 0.22947 0.11473 0.11473 0.00000
|
|
7 6PY 0.12060 0.12060 0.00000 0.12060
|
|
8 6PZ 0.22947 0.11473 0.11473 0.00000
|
|
9 7PX 0.62573 0.31287 0.31287 0.00000
|
|
10 7PY 0.33139 0.33139 0.00000 0.33139
|
|
11 7PZ 0.62573 0.31287 0.31287 0.00000
|
|
12 8PX 0.80844 0.40422 0.40422 0.00000
|
|
13 8PY 0.41348 0.41348 0.00000 0.41348
|
|
14 8PZ 0.80844 0.40422 0.40422 0.00000
|
|
15 9PX 0.33634 0.16817 0.16817 0.00000
|
|
16 9PY 0.13445 0.13445 0.00000 0.13445
|
|
17 9PZ 0.33634 0.16817 0.16817 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00001 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00002 0.00001 0.00001 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00001 0.00001 0.00000 0.00001
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00001 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00001 0.00001 0.00000 0.00001
|
|
40 14F 0 0.00001 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00002 0.00002 0.00000 0.00002
|
|
43 14F+2 0.00001 0.00001 0.00001 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00002 0.00001 0.00001 0.00000
|
|
46 14F-3 0.00004 0.00004 0.00000 0.00004
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 F 9.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 F 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 F 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 F 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 10.2009
|
|
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= -4.8720 YY= -3.9765 ZZ= -4.8720
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.2985 YY= 0.5971 ZZ= -0.2985
|
|
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= -2.9484 YYYY= -2.0351 ZZZZ= -2.9484 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -0.8306 XXZZ= -0.9828 YYZZ= -0.8306
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-2.386675317929D+02 KE= 9.940947638360D+01
|
|
Symmetry AG KE= 8.270675852479D+01
|
|
Symmetry B1G KE= 3.486146789424D-37
|
|
Symmetry B2G KE= 1.183885668861D-53
|
|
Symmetry B3G KE= 3.486146789424D-37
|
|
Symmetry AU KE= 1.654388779394D-36
|
|
Symmetry B1U KE= 6.614406908269D+00
|
|
Symmetry B2U KE= 3.473904042270D+00
|
|
Symmetry B3U KE= 6.614406908269D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -26.404014 37.261132
|
|
2 (A1G)--O -1.662357 4.092247
|
|
3 O -0.832856 3.307203
|
|
4 O -0.727753 3.307203
|
|
5 O -0.727753 3.473904
|
|
6 V 0.632522 1.490215
|
|
7 V 0.668879 1.628586
|
|
8 V 0.668879 1.628586
|
|
9 (T2G)--V 0.736605 2.074393
|
|
10 (T2G)--V 1.532492 1.981107
|
|
11 (T2G)--V 1.546370 1.980918
|
|
12 (T2G)--V 1.546370 1.980918
|
|
13 (T2G)--V 1.583644 1.980930
|
|
14 (T2G)--V 1.583644 1.980930
|
|
15 V 3.137117 6.546557
|
|
16 V 3.215006 6.598347
|
|
17 V 3.215006 6.598347
|
|
18 V 4.437708 4.999206
|
|
19 V 4.445531 4.999666
|
|
20 V 4.445531 4.999666
|
|
21 V 4.469206 4.999498
|
|
22 (A2U)--V 4.469206 4.999498
|
|
23 V 4.508571 4.999181
|
|
24 V 4.508571 4.999181
|
|
25 (A1G)--V 4.593696 11.661820
|
|
26 (EG)--V 5.238879 7.141447
|
|
27 V 5.263107 7.141957
|
|
28 V 5.263107 7.141957
|
|
29 (EG)--V 5.332193 7.142879
|
|
30 V 5.332193 7.142879
|
|
31 (T2G)--V 11.839220 13.067761
|
|
32 V 11.845444 13.067802
|
|
33 V 11.845444 13.067802
|
|
34 V 11.864101 13.067901
|
|
35 (T2G)--V 11.864101 13.067901
|
|
36 V 11.895144 13.068000
|
|
37 V 11.895144 13.068000
|
|
38 V 11.938499 13.068000
|
|
39 (T2G)--V 11.938499 13.068000
|
|
40 V 12.731126 25.241773
|
|
41 V 12.815420 25.217624
|
|
42 V 12.815420 25.217624
|
|
43 V 15.073503 18.088615
|
|
44 V 15.085621 18.088843
|
|
45 V 15.085621 18.088843
|
|
46 V 15.122043 18.088880
|
|
47 (A2U)--V 15.122043 18.088880
|
|
48 V 15.182634 18.089196
|
|
49 V 15.182634 18.089196
|
|
50 (EG)--V 16.293106 22.214079
|
|
51 (T2G)--V 16.318090 22.213950
|
|
52 (T2G)--V 16.318090 22.213950
|
|
53 (EG)--V 16.392472 22.212917
|
|
54 (T2G)--V 16.392472 22.212917
|
|
55 (A1G)--V 52.406235 129.704708
|
|
Total kinetic energy from orbitals= 1.028833804259D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -3.125879 6.251758 -3.125879
|
|
--------------------------------------------------------
|
|
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 -3.1259 -1569.897 -560.178 -523.661 1.0000 0.0000 0.0000
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1 F(19) Bbb -3.1259 -1569.897 -560.178 -523.661 0.0000 0.0000 1.0000
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Bcc 6.2518 3139.793 1120.356 1047.322 0.0000 1.0000 0.0000
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
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Leave Link 601 at Mon Apr 1 15:14:24 2019, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVQZ\F1(2)\LOOS\01-Apr-2019\0
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\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R
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evD.01\HF=-99.4089518\MP2=-99.6356153\MP3=-99.6450724\PUHF=-99.4089518
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\PMP2-0=-99.6356153\MP4SDQ=-99.6454195\CCSD=-99.6455196\CCSD(T)=-99.65
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01994\RMSD=2.763e-09\PG=OH [O(F1)]\\@
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ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE,
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BUT IN SAYING WHAT YOU THINK YOUR SELF.
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-- JAMES F. STEPHEN
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Job cpu time: 0 days 0 hours 2 minutes 25.5 seconds.
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File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Mon Apr 1 15:14:25 2019.
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